11280715472D 1 1.00000 0.00000 0 37 39 0 0 0 999 V2000 7.7917 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 7.7917 -2.6542 0.0000 N 0 0 3 0 0 0 0 0 0 8.5042 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 7.0042 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 6.5250 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0042 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 10.6417 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 9.2167 -1.8292 0.0000 N 0 0 0 0 0 0 0 0 0 8.5042 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 1.9875 -1.5250 0.0000 S 0 0 3 0 0 0 0 0 0 8.5000 -0.5917 0.0000 N 0 0 0 0 0 0 0 0 0 9.2125 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 9.9292 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 10.6417 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 5.7000 -2.2417 0.0000 N 0 0 0 0 0 0 0 0 0 11.3542 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 9.2167 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.2792 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 9.9250 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 9.2042 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 -2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 1.9792 -0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 5.6917 -3.6667 0.0000 O 0 0 0 0 0 0 0 0 0 11.3542 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 6.7542 -0.7917 0.0000 C 0 0 3 0 0 0 0 0 0 12.0667 -0.1792 0.0000 N 0 0 0 0 0 0 0 0 0 11.3542 1.0583 0.0000 F 0 0 0 0 0 0 0 0 0 8.4917 1.0583 0.0000 F 0 0 0 0 0 0 0 0 0 2.8125 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 -2.9542 0.0000 O 0 0 0 0 0 0 0 0 0 1.1625 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 12.7875 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 3.2250 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 4.0500 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.9500 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 7.3042 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 13.5000 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 13 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 29 1 0 0 0 11 3 1 0 0 0 12 11 1 0 0 0 13 12 2 0 0 0 14 19 1 0 0 0 15 5 1 0 0 0 16 7 1 0 0 0 17 8 1 0 0 0 18 15 1 0 0 0 19 20 2 0 0 0 20 12 1 0 0 0 21 10 2 0 0 0 22 10 2 0 0 0 23 18 2 0 0 0 24 16 2 0 0 0 25 4 1 0 0 0 26 16 1 0 0 0 27 14 1 0 0 0 28 20 1 0 0 0 29 33 1 0 0 0 30 18 1 0 0 0 31 10 1 0 0 0 32 26 1 0 0 0 33 34 1 0 0 0 34 30 1 0 0 0 35 25 1 0 0 0 36 25 1 0 0 0 37 32 1 0 0 0 6 5 2 0 0 0 17 9 2 0 0 0 14 7 2 0 0 0 M END > 5.3767507096021 > 5.27572413039921 $$$$ 11280714512D 1 1.00000 0.00000 0 34 37 0 0 0 999 V2000 9.4542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 10.1667 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 8.7417 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 9.4542 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 8.0292 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 10.8792 -2.9917 0.0000 N 0 0 0 0 0 0 0 0 0 8.7417 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 10.1625 -1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 7.3167 -2.5917 0.0000 N 0 0 0 0 0 0 0 0 0 8.0292 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 6.6000 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 12.3000 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 10.1750 -4.2417 0.0000 N 0 0 0 0 0 0 0 0 0 11.5875 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 5.8792 -6.7167 0.0000 N 0 0 3 0 0 0 0 0 0 10.8875 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 10.8750 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 12.2917 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 5.8875 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 6.6000 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 4.4500 -7.5417 0.0000 O 0 0 0 0 0 0 0 0 0 11.5750 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 13.0167 -1.7542 0.0000 Br 0 0 0 0 0 0 0 0 0 10.8667 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 13.0042 -0.0917 0.0000 F 0 0 0 0 0 0 0 0 0 7.3125 -4.2417 0.0000 O 0 0 0 0 0 0 0 0 0 6.5917 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.6000 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 5.8792 -7.5417 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -7.9542 0.0000 C 0 0 0 0 0 0 0 0 0 7.3125 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 4 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 11 9 1 0 0 0 12 14 1 0 0 0 13 4 1 0 0 0 14 17 2 0 0 0 15 28 1 0 0 0 16 13 2 0 0 0 17 8 1 0 0 0 18 22 1 0 0 0 19 11 1 0 0 0 20 11 2 0 0 0 21 32 1 0 0 0 22 25 2 0 0 0 23 19 2 0 0 0 24 12 1 0 0 0 25 17 1 0 0 0 26 18 1 0 0 0 27 10 1 0 0 0 28 29 1 0 0 0 29 34 1 0 0 0 30 15 1 0 0 0 31 15 1 0 0 0 32 31 1 0 0 0 33 30 1 0 0 0 34 27 1 0 0 0 16 6 1 0 0 0 5 10 2 0 0 0 12 18 2 0 0 0 33 21 1 0 0 0 M END > 8.74472749489669 > 8.08618614761628 $$$$ SciTegic03161210572D 36 39 0 0 0 0 999 V2000 0.7921 -17.6131 0.0000 C 0 0 1.2019 -18.3318 0.0000 C 0 0 2.0274 -18.3353 0.0000 C 0 0 2.4441 -17.6207 0.0000 C 0 0 2.0292 -16.9012 0.0000 C 0 0 1.2051 -16.9013 0.0000 C 0 0 2.4369 -19.0515 0.0000 Cl 0 0 3.2690 -17.6227 0.0000 O 0 0 3.6833 -16.9093 0.0000 C 0 0 4.5083 -16.9113 0.0000 C 0 0 -0.0329 -17.6100 0.0000 N 0 0 -0.4481 -18.3229 0.0000 C 0 0 -1.2721 -18.3151 0.0000 C 0 0 -1.6872 -19.0271 0.0000 C 0 0 -1.2773 -19.7441 0.0000 N 0 0 -0.4480 -19.7446 0.0000 C 0 0 -0.0367 -19.0319 0.0000 N 0 0 4.9157 -17.6265 0.0000 C 0 0 5.7400 -17.6288 0.0000 C 0 0 6.1550 -16.9148 0.0000 C 0 0 5.7399 -16.1970 0.0000 C 0 0 4.9170 -16.1982 0.0000 C 0 0 -2.5122 -19.0236 0.0000 C 0 0 -1.6797 -17.5978 0.0000 C 0 0 -2.0894 -16.8811 0.0000 C 0 0 6.1504 -18.3445 0.0000 F 0 0 -2.4989 -16.1649 0.0000 C 0 0 -2.0806 -15.4552 0.0000 C 0 0 -2.4894 -14.7395 0.0000 C 0 0 -3.3153 -14.7355 0.0000 C 0 0 -3.7307 -15.4533 0.0000 C 0 0 -3.3195 -16.1661 0.0000 C 0 0 -3.7257 -14.0199 0.0000 C 0 0 -4.5507 -14.0175 0.0000 N 0 0 -4.9611 -13.3018 0.0000 C 0 0 -4.9653 -14.7307 0.0000 C 0 0 10 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 1 2 2 0 27 28 2 0 13 14 1 0 28 29 1 0 3 7 1 0 29 30 2 0 14 15 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 15 16 1 0 30 33 1 0 4 8 1 0 33 34 1 0 16 17 2 0 34 35 1 0 17 12 1 0 34 36 1 0 M END > 8.15490195998574 > 7.38721614328026 $$$$ 11280715482D 1 1.00000 0.00000 0 30 34 0 0 0 999 V2000 1.9542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 -2.7042 0.0000 N 0 0 3 0 0 0 0 0 0 2.6667 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 0.8583 0.0000 N 0 0 3 0 0 0 0 0 0 1.1667 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6875 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 6.0750 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 1.1667 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 -1.8792 0.0000 N 0 0 0 0 0 0 0 0 0 2.6667 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 4.8042 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 -0.6417 0.0000 N 0 0 0 0 0 0 0 0 0 3.3792 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 5.8417 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 5.2917 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 -1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 4.4917 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0.1125 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 12 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 15 2 0 0 0 8 2 1 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 18 2 0 0 0 12 17 2 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 15 11 1 0 0 0 16 4 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 13 1 0 0 0 20 19 2 0 0 0 21 6 1 0 0 0 22 5 1 0 0 0 23 16 1 0 0 0 24 21 1 0 0 0 25 23 1 0 0 0 26 23 2 0 0 0 27 22 1 0 0 0 28 25 2 0 0 0 29 26 1 0 0 0 30 29 2 0 0 0 6 8 2 0 0 0 10 14 2 0 0 0 11 12 1 0 0 0 7 4 1 0 0 0 28 30 1 0 0 0 M END > 6.30980391997149 > 6.13667713987954 $$$$ CDK 6/4/10,11:41 39 44 0 0 0 0 0 0 0 0999 V2000 4.1944 -8.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -9.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -10.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -8.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -8.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 -9.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 -10.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0527 -9.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0480 -8.9644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -8.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -10.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 -9.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -8.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -7.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 -7.7322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 -7.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -7.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4638 -7.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4599 -6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7382 -6.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 -6.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1701 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9260 -6.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2509 -5.2495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0567 -5.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4733 -5.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2978 -5.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7067 -5.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2851 -4.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4619 -4.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -10.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -9.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 -10.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -9.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -10.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -11.0288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -11.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -11.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -11.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 19 2 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 22 23 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 23 26 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 19 22 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 3 6 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 6 7 1 0 0 0 0 12 31 1 0 0 0 0 10 15 1 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 36 39 1 0 0 0 0 M END > 7.33724216831843 > 7 $$$$ SciTegic05161214222D 24 27 0 0 0 0 999 V2000 9.8319 2.3084 0.0000 C 0 0 9.8307 1.4810 0.0000 C 0 0 10.5456 1.0681 0.0000 C 0 0 11.2620 1.4815 0.0000 C 0 0 11.2591 2.3120 0.0000 C 0 0 10.5438 2.7211 0.0000 C 0 0 11.9736 1.0675 0.0000 C 0 0 11.9458 0.2426 0.0000 N 0 0 12.7216 -0.0382 0.0000 N 0 0 13.2283 0.6129 0.0000 C 0 0 12.7657 1.2959 0.0000 C 0 0 14.0519 0.5872 0.0000 C 0 0 14.4399 -0.1421 0.0000 C 0 0 15.2637 -0.1696 0.0000 C 0 0 15.7004 0.5313 0.0000 C 0 0 15.3073 1.2616 0.0000 C 0 0 14.4848 1.2855 0.0000 C 0 0 12.9456 -0.8323 0.0000 C 0 0 12.4389 -1.4833 0.0000 N 0 0 12.9015 -2.1665 0.0000 C 0 0 13.6942 -1.9376 0.0000 C 0 0 13.7214 -1.1131 0.0000 S 0 0 12.6207 -2.9422 0.0000 O 0 0 16.5250 0.5052 0.0000 Cl 0 0 5 6 2 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 15 24 1 0 M END > 5.45717457304082 > 5.31605286924849 $$$$ SciTegic01091215432D 23 24 0 0 0 0 999 V2000 -0.2107 0.1610 0.0000 C 0 0 -0.9251 -0.2515 0.0000 C 0 0 -0.2107 0.9860 0.0000 O 0 0 0.5038 -0.2515 0.0000 N 0 0 1.2183 0.1610 0.0000 S 0 0 1.9328 -0.2515 0.0000 C 0 0 2.6472 0.1610 0.0000 C 0 0 3.3617 -0.2515 0.0000 C 0 0 2.6472 -1.4890 0.0000 C 0 0 1.9328 -1.0765 0.0000 C 0 0 -1.7258 0.9815 0.0000 C 0 0 -2.5328 1.1530 0.0000 N 0 0 -2.9453 0.4386 0.0000 C 0 0 -2.3933 -0.1745 0.0000 C 0 0 -1.6396 0.1610 0.0000 N 0 0 -2.5648 -0.9815 0.0000 N 0 3 -1.9517 -1.5335 0.0000 O 0 0 -3.3617 -1.1950 0.0000 O 0 5 -1.1127 1.5335 0.0000 C 0 0 0.8058 0.8755 0.0000 O 0 0 1.4318 0.9579 0.0000 O 0 0 3.3617 -1.0765 0.0000 C 0 0 4.0762 -1.4890 0.0000 Br 0 0 1 2 1 0 1 3 2 0 1 4 1 0 6 7 1 0 7 8 2 0 8 22 1 0 22 9 2 0 9 10 1 0 6 10 2 0 5 6 1 0 4 5 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 16 17 2 0 16 18 1 0 14 16 1 0 11 19 1 0 2 15 1 0 5 20 2 0 5 21 2 0 22 23 1 0 M CHG 2 16 1 18 -1 M END > 5.66354026615147 > 5.44490555142168 $$$$ SciTegic01161211253D 28 30 0 0 0 0 999 V2000 8.8817 1.5654 0.0000 C 0 0 8.0546 1.5453 0.0000 C 0 0 7.6602 0.8202 0.0000 C 0 0 8.0917 0.1146 0.0000 C 0 0 8.9219 0.1387 0.0000 C 0 0 9.3126 0.8644 0.0000 C 0 0 10.1372 0.8880 0.0000 C 0 0 10.5291 1.6140 0.0000 C 0 0 11.3538 1.6376 0.0000 C 0 0 11.7457 2.3636 0.0000 O 0 0 11.7866 0.9352 0.0000 O 0 0 12.5703 2.3872 0.0000 C 0 0 13.0031 1.6848 0.0000 C 0 0 13.8278 1.7084 0.0000 N 0 0 14.3321 1.0583 0.0000 C 0 0 15.1091 1.3356 0.0000 C 0 0 15.0855 2.1602 0.0000 N 0 0 14.2939 2.3927 0.0000 C 0 0 14.0159 3.1694 0.0000 C 0 0 14.1008 0.2663 0.0000 N 0 3 13.3001 0.0701 0.0000 O 0 5 14.6718 -0.3305 0.0000 O 0 0 6.8354 0.7992 0.0000 C 0 0 6.4089 1.5058 0.0000 C 0 0 5.5849 1.4852 0.0000 C 0 0 5.1899 0.7599 0.0000 C 0 0 5.6249 0.0539 0.0000 C 0 0 6.4474 0.0780 0.0000 C 0 0 13 14 1 0 17 18 2 0 6 7 1 0 15 16 2 0 3 4 2 0 7 8 2 0 14 15 1 0 16 17 1 0 18 14 1 0 8 9 1 0 18 19 1 0 4 5 1 0 15 20 1 0 9 10 1 0 2 3 1 0 20 21 1 0 20 22 2 0 9 11 2 0 3 23 1 0 5 6 2 0 23 24 2 0 10 12 1 0 24 25 1 0 6 1 1 0 25 26 2 0 12 13 1 0 26 27 1 0 1 2 2 0 27 28 2 0 28 23 1 0 M CHG 2 20 1 21 -1 M END > 6.20760831050175 > 5.6675615400844 $$$$ 11280714512D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 1.3542 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6417 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 1.3500 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 3.4875 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7750 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.6417 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3625 -2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4958 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9250 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 2.7625 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 0.4083 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0542 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 7 1 0 0 0 6 11 1 0 0 0 7 13 2 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 12 2 0 0 0 11 15 1 0 0 0 12 3 1 0 0 0 13 4 1 0 0 0 14 18 1 0 0 0 15 9 1 0 0 0 16 6 1 0 0 0 17 6 2 0 0 0 18 22 2 0 0 0 19 8 2 0 0 0 20 16 2 0 0 0 21 5 1 0 0 0 22 13 1 0 0 0 23 15 2 0 0 0 24 14 1 0 0 0 8 10 1 0 0 0 23 19 1 0 0 0 5 14 2 0 0 0 M END > 9.16115090926274 > 8.13667713987954 $$$$ 11280715482D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 0.4250 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0.4250 -3.2500 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3625 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3625 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 -2.4167 0.0000 N 0 0 0 0 0 0 0 0 0 1.1375 -3.6625 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6750 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0875 -2.1167 0.0000 O 0 0 0 0 0 0 0 0 0 3.9875 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 1.8500 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0875 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 4.7042 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2.5625 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9125 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 4.7000 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 5.4125 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4208 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3250 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 6.1250 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 5.4167 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 6.1292 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 2 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 5 1 0 0 0 12 9 2 0 0 0 13 16 1 0 0 0 14 11 1 0 0 0 15 4 1 0 0 0 16 22 1 0 0 0 17 9 1 0 0 0 18 13 1 0 0 0 19 14 2 0 0 0 20 14 1 0 0 0 21 19 1 0 0 0 22 20 2 0 0 0 23 17 1 0 0 0 24 18 2 0 0 0 25 18 1 0 0 0 26 15 1 0 0 0 27 23 1 0 0 0 28 25 2 0 0 0 29 24 1 0 0 0 30 28 1 0 0 0 2 6 2 0 0 0 8 10 2 0 0 0 21 16 2 0 0 0 29 30 2 0 0 0 M END > 6.21467016498923 > 6.08618614761628 $$$$ SciTegic05161214222D 23 26 0 0 0 0 999 V2000 -4.6223 1.7459 0.0000 C 0 0 -4.6234 0.9185 0.0000 C 0 0 -3.9086 0.5056 0.0000 C 0 0 -3.1922 0.9190 0.0000 C 0 0 -3.1950 1.7495 0.0000 C 0 0 -3.9104 2.1586 0.0000 C 0 0 -2.4806 0.5050 0.0000 C 0 0 -2.5084 -0.3199 0.0000 N 0 0 -1.7326 -0.6007 0.0000 N 0 0 -1.2258 0.0504 0.0000 C 0 0 -1.6885 0.7334 0.0000 C 0 0 -0.4023 0.0247 0.0000 C 0 0 -0.0143 -0.7046 0.0000 C 0 0 0.8095 -0.7321 0.0000 C 0 0 1.2462 -0.0312 0.0000 C 0 0 0.8532 0.6991 0.0000 C 0 0 0.0306 0.7230 0.0000 C 0 0 -1.5085 -1.3948 0.0000 C 0 0 -2.0152 -2.0458 0.0000 N 0 0 -1.5527 -2.7290 0.0000 C 0 0 -0.7600 -2.5001 0.0000 C 0 0 -0.7328 -1.6756 0.0000 S 0 0 -1.8334 -3.5047 0.0000 O 0 0 4 7 1 0 5 6 2 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 M END > 5.47108329972234 > 5.29073003902417 $$$$ SciTegic05161214222D 26 29 0 0 0 0 999 V2000 -3.3098 -21.8833 0.0000 C 0 0 -3.3109 -22.7107 0.0000 C 0 0 -2.5961 -23.1235 0.0000 C 0 0 -1.8797 -22.7102 0.0000 C 0 0 -1.8825 -21.8797 0.0000 C 0 0 -2.5979 -21.4705 0.0000 C 0 0 -1.1681 -23.1242 0.0000 C 0 0 -1.1959 -23.9491 0.0000 N 0 0 -0.4201 -24.2298 0.0000 N 0 0 0.0867 -23.5788 0.0000 C 0 0 -0.3760 -22.8957 0.0000 C 0 0 0.9102 -23.6044 0.0000 C 0 0 1.2982 -24.3337 0.0000 C 0 0 2.1220 -24.3613 0.0000 C 0 0 2.5587 -23.6603 0.0000 C 0 0 2.1657 -22.9301 0.0000 C 0 0 1.3431 -22.9061 0.0000 C 0 0 -0.1960 -25.0240 0.0000 C 0 0 -0.7027 -25.6750 0.0000 N 0 0 -0.2402 -26.3581 0.0000 C 0 0 0.5525 -26.1293 0.0000 C 0 0 0.5797 -25.3047 0.0000 S 0 0 -0.5209 -27.1339 0.0000 O 0 0 -4.0243 -21.4710 0.0000 O 0 0 -4.7387 -21.8836 0.0000 C 0 0 3.3833 -23.6865 0.0000 Cl 0 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 24 25 1 0 6 1 1 0 15 26 1 0 M END > 5.27164621797877 > 5.11975822410452 $$$$ 08180812492D 1 1.00000 0.00000 0 37 41 0 0 0 999 V2000 13.6205 -24.9439 0.0000 N 0 0 0 0 0 0 0 0 0 14.3398 -24.5305 0.0000 C 0 0 0 0 0 0 0 0 0 14.3366 -23.6994 0.0000 N 0 0 0 0 0 0 0 0 0 13.6186 -23.2907 0.0000 C 0 0 0 0 0 0 0 0 0 12.9076 -24.5310 0.0000 C 0 0 0 0 0 0 0 0 0 12.9089 -23.7019 0.0000 C 0 0 0 0 0 0 0 0 0 12.1211 -23.4437 0.0000 C 0 0 0 0 0 0 0 0 0 11.6323 -24.1144 0.0000 N 0 0 0 0 0 0 0 0 0 12.1186 -24.7858 0.0000 N 0 0 0 0 0 0 0 0 0 11.7248 -22.7202 0.0000 O 0 0 0 0 0 0 0 0 0 10.9001 -22.7018 0.0000 C 0 0 0 0 0 0 0 0 0 10.5037 -21.9782 0.0000 C 0 0 0 0 0 0 0 0 0 9.6789 -21.9598 0.0000 N 0 0 3 0 0 0 0 0 0 9.2788 -21.2345 0.0000 C 0 0 0 0 0 0 0 0 0 8.4577 -21.2141 0.0000 C 0 0 0 0 0 0 0 0 0 8.0255 -21.9172 0.0000 C 0 0 3 0 0 0 0 0 0 8.4206 -22.6425 0.0000 C 0 0 0 0 0 0 0 0 0 9.2479 -22.6647 0.0000 C 0 0 0 0 0 0 0 0 0 7.2008 -21.8956 0.0000 O 0 0 0 0 0 0 0 0 0 13.6153 -22.4657 0.0000 N 0 0 0 0 0 0 0 0 0 14.3281 -22.0505 0.0000 C 0 0 0 0 0 0 0 0 0 15.0419 -22.4636 0.0000 C 0 0 0 0 0 0 0 0 0 15.7542 -22.0491 0.0000 C 0 0 0 0 0 0 0 0 0 15.7514 -21.2232 0.0000 C 0 0 0 0 0 0 0 0 0 15.0303 -20.8137 0.0000 C 0 0 0 0 0 0 0 0 0 14.3210 -21.2307 0.0000 C 0 0 0 0 0 0 0 0 0 16.4636 -20.8071 0.0000 O 0 0 0 0 0 0 0 0 0 17.1802 -21.2159 0.0000 C 0 0 0 0 0 0 0 0 0 17.8925 -20.7997 0.0000 C 0 0 0 0 0 0 0 0 0 18.6071 -21.2108 0.0000 C 0 0 0 0 0 0 0 0 0 19.3188 -20.7953 0.0000 C 0 0 0 0 0 0 0 0 0 19.3150 -19.9694 0.0000 C 0 0 0 0 0 0 0 0 0 18.5934 -19.5609 0.0000 C 0 0 0 0 0 0 0 0 0 17.8845 -19.9788 0.0000 C 0 0 0 0 0 0 0 0 0 20.0352 -21.2043 0.0000 F 0 0 0 0 0 0 0 0 0 15.0243 -19.9889 0.0000 O 0 0 0 0 0 0 0 0 0 15.7356 -19.5712 0.0000 C 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 9 5 1 0 0 0 4 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 1 1 0 0 0 24 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 1 0 0 0 2 3 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 3 4 2 0 0 0 31 32 2 0 0 0 6 7 1 0 0 0 32 33 1 0 0 0 7 8 2 0 0 0 33 34 2 0 0 0 34 29 1 0 0 0 13 18 1 0 0 0 31 35 1 0 0 0 14 15 1 0 0 0 25 36 1 0 0 0 15 16 1 0 0 0 36 37 1 0 0 0 M END > 7.88605664769316 > 8.52287874528034 $$$$ CDK 6/4/10,11:41 41 46 0 0 0 0 0 0 0 0999 V2000 -0.5889 -9.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -10.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 -10.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -8.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -9.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 -10.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -10.6258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 -10.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -9.3811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 -8.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -10.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -10.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -8.1489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -8.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -7.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -6.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -6.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -6.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 -6.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 -6.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -5.6662 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -5.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -6.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 -6.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 -5.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 -4.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 -4.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 -10.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -10.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1628 -10.6287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 -10.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5838 -10.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 -11.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 -11.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 -11.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 -11.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9071 -4.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 -8.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 -8.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 21 2 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 21 24 1 0 0 0 0 23 22 1 0 0 0 0 22 20 1 0 0 0 0 17 20 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 10 13 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 3 6 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 14 15 2 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 5 4 2 0 0 0 0 34 37 1 0 0 0 0 17 18 1 0 0 0 0 27 38 1 0 0 0 0 8 9 1 0 0 0 0 38 39 1 0 0 0 0 18 19 2 0 0 0 0 1 40 1 0 0 0 0 19 14 1 0 0 0 0 40 41 1 0 0 0 0 M END > 6.69897000433602 > 6.88605664769316 $$$$ 11280715522D 1 1.00000 0.00000 0 20 22 0 0 0 999 V2000 -3.9931 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9943 -5.5773 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2794 -5.9902 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2812 -4.3372 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5659 -4.7463 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5671 -5.5794 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8502 -5.9947 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1275 -5.5815 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1263 -4.7484 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8478 -4.3285 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8477 -3.5035 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1332 -3.0911 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4224 -3.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0.2916 -3.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0.2921 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4274 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1384 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7077 -4.3376 0.0000 N 0 0 0 0 0 0 0 0 0 1.0059 -3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7079 -3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 5 6 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 2 3 2 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 1 2 1 0 0 0 14 15 2 0 0 0 5 4 1 0 0 0 15 16 1 0 0 0 4 1 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 10 2 0 0 0 1 18 1 0 0 0 6 7 2 0 0 0 14 19 1 0 0 0 7 8 1 0 0 0 18 20 1 0 0 0 M END > 7.95860731484177 > 5.68402965454308 $$$$ 11280715542D 1 1.00000 0.00000 0 39 43 0 0 0 999 V2000 0.3285 -14.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0503 -13.9603 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8758 -13.9253 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2508 -13.1990 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0763 -13.1639 0.0000 S 0 0 3 0 0 0 0 0 0 -2.1138 -13.9865 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0416 -12.3347 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9036 -13.1244 0.0000 C 0 0 0 0 0 0 0 0 0 3.1781 -15.3797 0.0000 C 0 0 0 0 0 0 0 0 0 3.1771 -16.2070 0.0000 C 0 0 0 0 0 0 0 0 0 3.8914 -16.6199 0.0000 C 0 0 0 0 0 0 0 0 0 3.8897 -14.9670 0.0000 C 0 0 0 0 0 0 0 0 0 4.6046 -15.3764 0.0000 C 0 0 0 0 0 0 0 0 0 4.6052 -16.2029 0.0000 C 0 0 0 0 0 0 0 0 0 5.3200 -16.6138 0.0000 N 0 0 0 0 0 0 0 0 0 6.0349 -16.1994 0.0000 C 0 0 0 0 0 0 0 0 0 6.0303 -15.3697 0.0000 N 0 0 0 0 0 0 0 0 0 5.3148 -14.9625 0.0000 C 0 0 0 0 0 0 0 0 0 5.3106 -14.1375 0.0000 N 0 0 0 0 0 0 0 0 0 6.0231 -13.7214 0.0000 C 0 0 0 0 0 0 0 0 0 6.7367 -14.1303 0.0000 C 0 0 0 0 0 0 0 0 0 7.4486 -13.7149 0.0000 C 0 0 0 0 0 0 0 0 0 7.4449 -12.8890 0.0000 C 0 0 0 0 0 0 0 0 0 6.7233 -12.4802 0.0000 C 0 0 0 0 0 0 0 0 0 6.0144 -12.8980 0.0000 C 0 0 0 0 0 0 0 0 0 8.1568 -12.4718 0.0000 O 0 0 0 0 0 0 0 0 0 8.8739 -12.8798 0.0000 C 0 0 0 0 0 0 0 0 0 9.5857 -12.4627 0.0000 C 0 0 0 0 0 0 0 0 0 10.3006 -12.8733 0.0000 C 0 0 0 0 0 0 0 0 0 11.0119 -12.4569 0.0000 C 0 0 0 0 0 0 0 0 0 11.0071 -11.6310 0.0000 C 0 0 0 0 0 0 0 0 0 10.2849 -11.2233 0.0000 C 0 0 0 0 0 0 0 0 0 9.5765 -11.6420 0.0000 C 0 0 0 0 0 0 0 0 0 2.4635 -14.9675 0.0000 C 0 0 0 0 0 0 0 0 0 2.3767 -14.1472 0.0000 C 0 0 0 0 0 0 0 0 0 1.5696 -13.9759 0.0000 C 0 0 0 0 0 0 0 0 0 1.1573 -14.6906 0.0000 C 0 0 0 0 0 0 0 0 0 1.7097 -15.3034 0.0000 O 0 0 0 0 0 0 0 0 0 11.7288 -12.8651 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 19 20 1 0 0 0 10 11 2 0 0 0 20 21 2 0 0 0 11 14 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 2 0 0 0 13 12 1 0 0 0 23 24 1 0 0 0 12 9 2 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 1 2 1 0 0 0 23 26 1 0 0 0 5 7 2 0 0 0 26 27 1 0 0 0 13 14 1 0 0 0 27 28 1 0 0 0 3 4 1 0 0 0 28 29 2 0 0 0 14 15 2 0 0 0 29 30 1 0 0 0 5 8 1 0 0 0 30 31 2 0 0 0 15 16 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 16 17 2 0 0 0 9 34 1 0 0 0 34 35 2 0 0 0 4 5 1 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 9 10 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 34 1 0 0 0 37 1 1 0 0 0 18 19 1 0 0 0 30 39 1 0 0 0 M END > 7.36653154442041 > 7 $$$$ 11280715422D 1 1.00000 0.00000 0 40 43 0 0 0 999 V2000 -0.6750 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6750 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3250 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 -1.6792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3250 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6333 -0.1792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2792 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2833 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 1.9250 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.2750 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9333 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5833 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2833 -1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 2.6292 1.9583 0.0000 N 0 0 0 0 0 0 0 0 0 1.2625 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 1.6958 0.0000 N 0 0 0 0 0 0 0 0 0 2.5750 0.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.6042 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8958 -0.5542 0.0000 N 0 0 3 0 0 0 0 0 0 -2.6333 -1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 4.4542 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2458 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5417 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8958 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 4.3125 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7292 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 25 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 24 1 0 0 0 23 14 2 0 0 0 24 19 1 0 0 0 25 28 2 0 0 0 26 22 1 0 0 0 27 15 1 0 0 0 28 18 1 0 0 0 29 32 1 0 0 0 30 12 1 0 0 0 31 26 1 0 0 0 32 21 1 0 0 0 33 29 1 0 0 0 34 29 1 0 0 0 35 30 1 0 0 0 36 31 2 0 0 0 37 31 1 0 0 0 38 36 1 0 0 0 39 37 2 0 0 0 40 39 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 40 38 2 0 0 0 M END > 6.67778070526608 > 5.95860731484178 $$$$ SciTegic05161214222D 26 29 0 0 0 0 999 V2000 10.9902 -5.6708 0.0000 C 0 0 10.9891 -6.4982 0.0000 C 0 0 11.7039 -6.9110 0.0000 C 0 0 12.4203 -6.4977 0.0000 C 0 0 12.4175 -5.6672 0.0000 C 0 0 11.7021 -5.2580 0.0000 C 0 0 13.1319 -6.9117 0.0000 C 0 0 13.1041 -7.7366 0.0000 N 0 0 13.8799 -8.0173 0.0000 N 0 0 14.3867 -7.3663 0.0000 C 0 0 13.9240 -6.6832 0.0000 C 0 0 15.2102 -7.3919 0.0000 C 0 0 15.5982 -8.1212 0.0000 C 0 0 16.4220 -8.1488 0.0000 C 0 0 16.8587 -7.4478 0.0000 C 0 0 16.4657 -6.7176 0.0000 C 0 0 15.6431 -6.6936 0.0000 C 0 0 14.1040 -8.8115 0.0000 C 0 0 13.5973 -9.4625 0.0000 N 0 0 14.0598 -10.1456 0.0000 C 0 0 14.8525 -9.9168 0.0000 C 0 0 14.8797 -9.0922 0.0000 S 0 0 13.7791 -10.9214 0.0000 O 0 0 10.2757 -5.2585 0.0000 C 0 0 17.6833 -7.4740 0.0000 O 0 0 18.1182 -6.7729 0.0000 C 0 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 6 1 1 0 25 26 1 0 M END > 5.37263414340727 > 5.20551195334083 $$$$ CDK 6/4/10,11:42 27 29 0 0 0 0 0 0 0 0999 V2000 4.2069 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6341 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 2.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0631 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7822 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7837 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4988 -1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2070 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4912 0.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 1.0103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 2.2451 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2049 1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9169 1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6293 1.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6267 2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9056 2.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9293 -1.4586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 1.4082 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 M END > 6.0087739243075 > 5.7281583934635 $$$$ CDK 6/4/10,11:41 39 44 0 0 0 0 0 0 0 0999 V2000 -1.1219 -1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -1.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 -2.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 -1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 -2.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 -0.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 0.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 1.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 1.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 2.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7459 2.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 3.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 3.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 -0.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3966 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 0.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8245 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24 23 1 0 0 0 0 23 21 1 0 0 0 0 18 21 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 1 13 1 0 0 0 0 26 27 2 0 0 0 0 3 6 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 6 7 1 0 0 0 0 10 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 5 4 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 13 30 1 0 0 0 0 4 1 1 0 0 0 0 30 31 1 0 0 0 0 18 19 1 0 0 0 0 31 32 1 0 0 0 0 9 10 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 21 22 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 22 25 1 0 0 0 0 36 39 1 0 0 0 0 M END > 6.17392519729917 > 5.65757731917779 $$$$ 11280714512D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 0.6417 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7833 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 1.3500 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4958 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2125 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7750 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.6417 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.3625 -2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9250 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 2.7625 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 0.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.0542 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 13 12 2 0 0 0 14 6 1 0 0 0 15 18 1 0 0 0 16 8 1 0 0 0 17 8 2 0 0 0 18 23 2 0 0 0 19 11 2 0 0 0 20 16 2 0 0 0 21 19 1 0 0 0 22 9 1 0 0 0 23 14 1 0 0 0 24 15 1 0 0 0 5 21 2 0 0 0 4 13 1 0 0 0 9 15 2 0 0 0 M END > 9.1249387366083 > 7.92081875395237 $$$$ 11280715222D 1 1.00000 0.00000 0 25 26 0 0 0 999 V2000 1.9167 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9375 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9375 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -1.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0.4917 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0.4917 -2.1917 0.0000 S 0 0 0 0 0 0 0 0 0 3.3500 0.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0.4917 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6583 -0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6500 0.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0.4917 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2208 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2208 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2 10 2 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 8 3 1 0 0 0 9 5 3 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 2 1 0 0 0 13 4 2 0 0 0 14 12 1 0 0 0 15 4 1 0 0 0 16 14 1 0 0 0 17 6 1 0 0 0 18 7 1 0 0 0 19 22 1 0 0 0 20 16 2 0 0 0 21 16 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 19 1 0 0 0 25 18 1 0 0 0 2 6 1 0 0 0 19 23 2 0 0 0 M END > 5.78251605578609 > 5.78251605578609 $$$$ 11280715282D 1 1.00000 0.00000 0 35 38 0 0 0 999 V2000 2.1167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0.5542 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 -1.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0.0167 -1.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0.5542 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4958 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0583 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5333 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5750 -4.0625 0.0000 N 0 0 3 0 0 0 0 0 0 2.6417 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4708 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0625 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6583 -4.6500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5708 -2.2417 0.0000 N 0 0 0 0 0 0 0 0 0 3.6625 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.0708 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0750 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1083 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5625 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.6125 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0958 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6333 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 1 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 18 1 0 0 0 8 6 1 0 0 0 9 2 2 0 0 0 10 13 1 0 0 0 11 8 1 0 0 0 12 2 1 0 0 0 13 11 2 0 0 0 14 16 2 0 0 0 15 26 1 0 0 0 16 3 1 0 0 0 17 5 1 0 0 0 18 12 2 0 0 0 19 17 2 0 0 0 20 8 2 0 0 0 21 10 2 0 0 0 22 33 1 0 0 0 23 10 1 0 0 0 24 19 1 0 0 0 25 24 1 0 0 0 26 27 1 0 0 0 27 31 1 0 0 0 28 15 1 0 0 0 29 15 1 0 0 0 30 32 2 0 0 0 31 23 1 0 0 0 32 17 1 0 0 0 33 29 1 0 0 0 34 28 1 0 0 0 35 30 1 0 0 0 14 12 1 0 0 0 7 4 2 0 0 0 35 24 2 0 0 0 22 34 1 0 0 0 M END > 9.09151498112135 > 8.30102999566398 $$$$ SciTegic03161210572D 40 43 0 0 0 0 999 V2000 8.8708 0.4500 0.0000 O 0 0 8.1583 0.8625 0.0000 S 0 0 8.1573 0.0392 0.0000 O 0 0 15.1588 -1.3131 0.0000 C 0 0 15.5686 -2.0318 0.0000 C 0 0 16.3941 -2.0353 0.0000 C 0 0 16.8107 -1.3207 0.0000 C 0 0 16.3959 -0.6012 0.0000 C 0 0 15.5717 -0.6013 0.0000 C 0 0 16.8035 -2.7515 0.0000 Cl 0 0 17.6357 -1.3227 0.0000 O 0 0 18.0500 -0.6093 0.0000 C 0 0 18.8750 -0.6113 0.0000 C 0 0 14.3338 -1.3100 0.0000 N 0 0 13.9186 -2.0229 0.0000 C 0 0 13.0946 -2.0151 0.0000 C 0 0 12.6795 -2.7271 0.0000 C 0 0 13.0894 -3.4441 0.0000 N 0 0 13.9186 -3.4446 0.0000 C 0 0 14.3300 -2.7319 0.0000 N 0 0 19.2824 -1.3265 0.0000 C 0 0 20.1066 -1.3288 0.0000 C 0 0 20.5217 -0.6148 0.0000 C 0 0 20.1065 0.1030 0.0000 C 0 0 19.2836 0.1018 0.0000 C 0 0 11.8545 -2.7236 0.0000 C 0 0 12.6870 -1.2978 0.0000 C 0 0 12.2772 -0.5811 0.0000 C 0 0 20.5171 -2.0445 0.0000 F 0 0 11.8678 0.1351 0.0000 C 0 0 12.2860 0.8448 0.0000 C 0 0 11.8773 1.5605 0.0000 C 0 0 11.0514 1.5645 0.0000 C 0 0 10.6360 0.8467 0.0000 C 0 0 11.0472 0.1339 0.0000 C 0 0 10.6410 2.2801 0.0000 C 0 0 9.8160 2.2825 0.0000 N 0 0 9.4014 1.5693 0.0000 C 0 0 8.5764 1.5717 0.0000 C 0 0 7.3368 0.8608 0.0000 C 0 0 20 15 1 0 5 6 1 0 13 21 2 0 7 11 1 0 21 22 1 0 22 23 2 0 11 12 1 0 23 24 1 0 6 7 2 0 24 25 2 0 25 13 1 0 12 13 1 0 17 26 1 0 2 1 2 0 16 27 1 0 4 14 1 0 27 28 3 0 7 8 1 0 22 29 1 0 14 15 1 0 28 30 1 0 4 5 2 0 30 31 2 0 15 16 2 0 31 32 1 0 8 9 2 0 32 33 2 0 16 17 1 0 33 34 1 0 9 4 1 0 34 35 2 0 35 30 1 0 17 18 2 0 33 36 1 0 3 2 2 0 36 37 1 0 18 19 1 0 37 38 1 0 6 10 1 0 38 39 1 0 39 2 1 0 19 20 2 0 2 40 1 0 M END > 7.65757731917779 > 6.65757731917779 $$$$ SciTegic05231210502D 45 50 0 0 0 0 999 V2000 2.8359 -3.7186 0.0000 F 0 0 2.8359 -2.8936 0.0000 C 0 0 2.1214 -2.4811 0.0000 C 0 0 2.1214 -1.6561 0.0000 C 0 0 2.8359 -1.2436 0.0000 C 0 0 3.5504 -1.6561 0.0000 C 0 0 4.2648 -1.2436 0.0000 C 0 0 4.2648 -0.4186 0.0000 O 0 0 4.9793 -0.0061 0.0000 C 0 0 4.9793 0.8189 0.0000 C 0 0 5.6938 1.2314 0.0000 C 0 0 6.4083 0.8189 0.0000 C 0 0 7.1227 1.2314 0.0000 N 0 0 7.1227 2.0564 0.0000 C 0 0 6.4083 2.4689 0.0000 N 0 0 6.4083 3.2939 0.0000 C 0 0 7.1227 3.7064 0.0000 N 0 0 7.8372 3.2939 0.0000 C 0 0 8.5517 3.7064 0.0000 C 0 0 9.2661 3.2939 0.0000 C 0 0 9.2661 2.4689 0.0000 C 0 0 8.5517 2.0564 0.0000 C 0 0 7.8372 2.4689 0.0000 C 0 0 9.9806 2.0564 0.0000 C 0 0 10.7343 2.3920 0.0000 C 0 0 11.2863 1.7789 0.0000 C 0 0 10.8738 1.0644 0.0000 C 0 0 11.2094 0.3107 0.0000 C 0 0 12.0299 0.2245 0.0000 N 0 0 12.3654 -0.5292 0.0000 C 0 0 13.1859 -0.6154 0.0000 C 0 0 13.5215 -1.3691 0.0000 S 0 0 12.7678 -1.7047 0.0000 O 0 0 14.2751 -1.0335 0.0000 O 0 0 13.8570 -2.1228 0.0000 C 0 0 14.6775 -2.2090 0.0000 C 0 0 15.0130 -2.9627 0.0000 C 0 0 14.5281 -3.6301 0.0000 C 0 0 13.7076 -3.5439 0.0000 C 0 0 13.3721 -2.7902 0.0000 C 0 0 10.0668 1.2359 0.0000 O 0 0 6.4083 -0.0061 0.0000 C 0 0 5.6938 -0.4186 0.0000 C 0 0 5.6938 -1.2436 0.0000 Cl 0 0 3.5504 -2.4811 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 14 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 35 40 1 0 27 41 1 0 24 41 1 0 12 42 1 0 42 43 2 0 9 43 1 0 43 44 1 0 6 45 2 0 2 45 1 0 M END > 7.72124639904717 > 7.52287874528034 $$$$ SciTegic06011109532D 37 40 0 0 0 0 999 V2000 16.1909 -1.9614 0.0000 C 0 0 16.1917 -2.7901 0.0000 C 0 0 16.9091 -3.1997 0.0000 N 0 0 17.6261 -2.7863 0.0000 C 0 0 17.6214 -1.9544 0.0000 N 0 0 16.9036 -1.5443 0.0000 C 0 0 16.8992 -0.7175 0.0000 N 0 0 17.6134 -0.3025 0.0000 C 0 0 18.3277 -0.7133 0.0000 C 0 0 19.0414 -0.2990 0.0000 C 0 0 19.0375 0.5284 0.0000 C 0 0 18.3139 0.9402 0.0000 C 0 0 17.6029 0.5191 0.0000 C 0 0 19.7600 -0.7068 0.0000 Cl 0 0 19.7514 0.9488 0.0000 O 0 0 20.4705 0.5379 0.0000 C 0 0 21.1804 0.9583 0.0000 C 0 0 21.8974 0.5447 0.0000 C 0 0 22.6109 0.9644 0.0000 C 0 0 22.6059 1.7919 0.0000 C 0 0 21.8815 2.1984 0.0000 C 0 0 21.1713 1.7805 0.0000 C 0 0 23.3298 0.5532 0.0000 F 0 0 15.4772 -1.5525 0.0000 C 0 0 14.7662 -1.9662 0.0000 C 0 0 14.0525 -1.5575 0.0000 C 0 0 14.0496 -0.7351 0.0000 O 0 0 13.3413 -1.9712 0.0000 N 0 0 12.6277 -1.5624 0.0000 C 0 0 11.9166 -1.9761 0.0000 C 0 0 11.2029 -1.5674 0.0000 N 0 0 11.2000 -0.7453 0.0000 C 0 0 10.4901 -0.3362 0.0000 C 0 0 9.7769 -0.7468 0.0000 O 0 0 9.7778 -1.5701 0.0000 C 0 0 10.4918 -1.9833 0.0000 C 0 0 15.4806 -3.2033 0.0000 C 0 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 1 24 1 0 11 12 1 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 2 0 26 27 2 0 13 8 1 0 26 28 1 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 1 0 6 7 1 0 30 31 1 0 31 32 1 0 11 15 1 0 3 4 2 0 15 16 1 0 7 8 1 0 16 17 1 0 31 36 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 2 37 1 0 M END > 6.94309514866353 > 6.49757288001557 $$$$ 11280715282D 1 1.00000 0.00000 0 34 37 0 0 0 999 V2000 4.5917 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 3.0292 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1125 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 4.5792 -0.1417 0.0000 N 0 0 0 0 0 0 0 0 0 2.4917 -0.7542 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1625 -2.9042 0.0000 N 0 0 3 0 0 0 0 0 0 3.0292 -1.6417 0.0000 N 0 0 0 0 0 0 0 0 0 1.9792 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7125 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.9417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -1.9417 0.0000 N 0 0 0 0 0 0 0 0 0 5.1167 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8208 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 5.6042 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0.4250 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1083 -1.1167 0.0000 N 0 0 0 0 0 0 0 0 0 6.1292 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 6.6667 -0.1292 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6500 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6333 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 5.6042 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1208 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 6.1292 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 12 1 0 0 0 5 11 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 29 1 0 0 0 9 22 1 0 0 0 10 7 1 0 0 0 11 8 1 0 0 0 12 2 2 0 0 0 13 16 1 0 0 0 14 10 1 0 0 0 15 2 1 0 0 0 16 14 2 0 0 0 17 18 2 0 0 0 18 3 1 0 0 0 19 20 2 0 0 0 20 8 1 0 0 0 21 6 1 0 0 0 22 15 2 0 0 0 23 21 2 0 0 0 24 10 2 0 0 0 25 13 2 0 0 0 26 13 1 0 0 0 27 23 1 0 0 0 28 27 1 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 31 33 2 0 0 0 32 26 1 0 0 0 33 21 1 0 0 0 34 31 1 0 0 0 17 15 1 0 0 0 9 4 2 0 0 0 34 27 2 0 0 0 19 5 1 0 0 0 M END > 9.2518119729938 > 8.09151498112135 $$$$ 11280715222D 1 1.00000 0.00000 0 26 27 0 0 0 999 V2000 4.5417 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -6.3625 0.0000 N 0 0 0 0 0 0 0 0 0 3.1167 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 -8.4292 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 -3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 3.8292 -9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 -7.1917 0.0000 S 0 0 0 0 0 0 0 0 0 5.9750 -4.7042 0.0000 N 0 0 0 0 0 0 0 0 0 2.4000 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9667 -5.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0.9750 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.1125 -9.6667 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.1167 -8.0167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -8.0167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -9.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9750 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 -8.4292 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 -9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 10 2 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 5 3 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 21 1 0 0 0 13 3 2 0 0 0 14 12 2 0 0 0 15 17 1 0 0 0 16 3 1 0 0 0 17 4 1 0 0 0 18 6 1 0 0 0 19 7 1 0 0 0 20 14 1 0 0 0 21 15 1 0 0 0 22 12 1 0 0 0 23 14 1 0 0 0 24 19 1 0 0 0 25 22 2 0 0 0 26 25 1 0 0 0 4 6 1 0 0 0 26 23 2 0 0 0 M END > 6.60205999132796 > 6.60205999132796 $$$$ 11280715192D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 4.1167 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -9.1250 0.0000 N 0 0 0 0 0 0 0 0 0 3.4042 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 6.2542 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 2.6917 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 -7.4792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9750 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 6.9542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 6.2500 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 6.9625 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 7.6667 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 11 1 0 0 0 16 12 1 0 0 0 17 20 1 0 0 0 18 14 2 0 0 0 19 14 1 0 0 0 20 19 2 0 0 0 21 18 1 0 0 0 22 17 1 0 0 0 23 16 1 0 0 0 24 15 1 0 0 0 7 12 1 0 0 0 13 4 1 0 0 0 17 21 2 0 0 0 M END > 5.56383735295924 > 5.56383735295924 $$$$ 11280715132D 1 1.00000 0.00000 0 31 33 0 0 0 999 V2000 0.1667 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 -1.0875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9583 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4708 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4333 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5208 -0.4875 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3583 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9083 -0.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0.6917 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3958 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4333 -1.6917 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8708 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0333 -0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 -4.5208 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 1.7167 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3958 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 -0.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1917 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0458 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4708 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0458 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0083 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 1 0 0 0 5 4 3 0 0 0 6 1 1 0 0 0 7 12 1 0 0 0 8 19 1 0 0 0 9 2 1 0 0 0 10 2 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 3 1 0 0 0 14 10 1 0 0 0 15 6 1 0 0 0 16 15 2 0 0 0 17 7 2 0 0 0 18 9 2 0 0 0 19 5 1 0 0 0 20 8 1 0 0 0 21 8 1 0 0 0 22 16 1 0 0 0 23 14 2 0 0 0 24 22 1 0 0 0 25 26 2 0 0 0 26 15 1 0 0 0 27 25 1 0 0 0 28 20 1 0 0 0 29 20 1 0 0 0 30 21 1 0 0 0 31 21 1 0 0 0 11 9 1 0 0 0 23 18 1 0 0 0 27 22 2 0 0 0 M END > 7.01322826573375 > 6.79048498545737 $$$$ 11280715222D 1 1.00000 0.00000 0 32 34 0 0 0 999 V2000 4.5750 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 5.2875 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 6.0042 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 4.5750 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5750 -6.3000 0.0000 N 0 0 0 0 0 0 0 0 0 6.7042 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 7.4250 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.4292 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 5.2792 -3.4042 0.0000 O 0 0 0 0 0 0 0 0 0 6.0042 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 6.7167 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -7.1292 0.0000 S 0 0 0 0 0 0 0 0 0 2.4292 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 1.0042 -4.2417 0.0000 O 0 0 0 0 0 0 0 0 0 8.1375 -4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 8.1500 -5.8667 0.0000 O 0 0 0 0 0 0 0 0 0 3.8542 -8.3667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -7.9542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 -7.9542 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 -9.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 -9.6042 0.0000 C 0 0 0 0 0 0 0 0 0 5.2792 -8.3667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2875 -9.1917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 13 2 0 0 0 5 2 1 0 0 0 6 8 2 0 0 0 7 1 1 0 0 0 8 14 1 0 0 0 9 3 1 0 0 0 10 7 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 9 1 0 0 0 14 9 2 0 0 0 15 18 2 0 0 0 16 2 2 0 0 0 17 5 2 0 0 0 18 17 1 0 0 0 19 20 1 0 0 0 20 4 1 0 0 0 21 6 1 0 0 0 22 8 1 0 0 0 23 12 1 0 0 0 24 15 1 0 0 0 25 26 1 0 0 0 26 19 1 0 0 0 27 22 1 0 0 0 28 25 1 0 0 0 29 25 2 0 0 0 30 29 1 0 0 0 31 28 2 0 0 0 32 30 2 0 0 0 4 6 1 0 0 0 15 12 1 0 0 0 32 31 1 0 0 0 M END > 6.1249387366083 > 5.20760831050175 $$$$ SciTegic02291217272D 45 49 0 0 0 0 999 V2000 -2.3056 -17.5083 0.0000 N 0 0 -2.3068 -18.3357 0.0000 C 0 0 -1.5919 -18.7485 0.0000 N 0 0 -0.8755 -18.3352 0.0000 C 0 0 -0.8784 -17.5047 0.0000 C 0 0 -1.5937 -17.0955 0.0000 C 0 0 -1.5962 -16.2705 0.0000 N 0 0 -0.1604 -18.7466 0.0000 O 0 0 0.5534 -18.3329 0.0000 C 0 0 1.2652 -18.7448 0.0000 C 0 0 1.9785 -18.3318 0.0000 C 0 0 1.9777 -17.5059 0.0000 C 0 0 1.2575 -17.0947 0.0000 C 0 0 0.5472 -17.5100 0.0000 C 0 0 -2.3119 -15.8602 0.0000 C 0 0 -2.3110 -15.0359 0.0000 C 0 0 -3.0259 -14.6256 0.0000 C 0 0 -3.7401 -15.0403 0.0000 C 0 0 -3.7350 -15.8696 0.0000 C 0 0 -3.0195 -16.2761 0.0000 C 0 0 -4.4467 -16.2867 0.0000 Cl 0 0 -4.4563 -14.6309 0.0000 O 0 0 -4.4599 -13.8059 0.0000 C 0 0 -3.7472 -13.3903 0.0000 C 0 0 -3.0296 -13.8022 0.0000 C 0 0 -2.3174 -13.3873 0.0000 C 0 0 -2.3205 -12.5614 0.0000 C 0 0 -3.0418 -12.1522 0.0000 C 0 0 -3.7510 -12.5694 0.0000 C 0 0 -1.6013 -13.7970 0.0000 F 0 0 1.2533 -16.2697 0.0000 N 0 0 1.9657 -15.8536 0.0000 C 0 0 2.6823 -16.2625 0.0000 C 0 0 1.9615 -15.0286 0.0000 O 0 0 3.3946 -15.8463 0.0000 C 0 0 4.1112 -16.2552 0.0000 C 0 0 4.1139 -17.0802 0.0000 C 0 0 4.8296 -17.4890 0.0000 C 0 0 5.5430 -17.0728 0.0000 C 0 0 5.5361 -16.2436 0.0000 C 0 0 4.8198 -15.8385 0.0000 C 0 0 4.8335 -18.3140 0.0000 O 0 0 5.5498 -18.7232 0.0000 C 0 0 6.2601 -17.4807 0.0000 O 0 0 6.9719 -17.0636 0.0000 C 0 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 15 16 2 0 32 34 2 0 4 8 1 0 33 35 2 0 16 17 1 0 35 36 1 0 36 37 2 0 17 18 2 0 37 38 1 0 8 9 1 0 38 39 2 0 18 19 1 0 39 40 1 0 4 5 1 0 40 41 2 0 41 36 1 0 19 20 2 0 38 42 1 0 20 15 1 0 42 43 1 0 9 10 2 0 39 44 1 0 19 21 1 0 44 45 1 0 M END > 6.28149831113273 > 5.90868484030278 $$$$ 11280715212D 1 1.00000 0.00000 0 33 35 0 0 0 999 V2000 5.7292 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 6.4917 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 2.6750 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 5.7292 -6.3875 0.0000 C 0 0 0 0 0 0 0 0 0 7.2625 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 -5.0667 0.0000 N 0 0 0 0 0 0 0 0 0 4.9667 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 6.4917 -6.8292 0.0000 N 0 0 0 0 0 0 0 0 0 4.9667 -6.8292 0.0000 C 0 0 0 0 0 0 0 0 0 6.4917 -4.1750 0.0000 N 0 0 0 0 0 0 0 0 0 8.0292 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -4.6250 0.0000 N 0 0 0 0 0 0 0 0 0 8.7792 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 8.0167 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 7.2625 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2542 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 8.7792 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6750 -6.3917 0.0000 O 0 0 0 0 0 0 0 0 0 8.0167 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -3.7417 0.0000 N 0 0 3 0 0 0 0 0 0 9.5500 -4.1792 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.2542 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 9.5500 -2.4125 0.0000 F 0 0 0 0 0 0 0 0 0 3.4417 -6.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0.3750 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 9 1 0 0 0 8 7 1 0 0 0 9 1 2 0 0 0 10 5 1 0 0 0 11 5 2 0 0 0 12 3 1 0 0 0 13 6 1 0 0 0 14 7 2 0 0 0 15 13 3 0 0 0 16 17 1 0 0 0 17 20 2 0 0 0 18 2 1 0 0 0 19 10 2 0 0 0 20 12 1 0 0 0 21 24 1 0 0 0 22 2 2 0 0 0 23 4 2 0 0 0 24 27 2 0 0 0 25 18 1 0 0 0 26 16 1 0 0 0 27 20 1 0 0 0 28 21 1 0 0 0 29 14 1 0 0 0 30 25 1 0 0 0 31 25 1 0 0 0 32 29 1 0 0 0 33 32 1 0 0 0 14 11 1 0 0 0 19 6 1 0 0 0 16 21 2 0 0 0 M END > 6.2518119729938 > 5.91721462968355 $$$$ SciTegic01161211242D 39 44 0 0 0 0 999 V2000 1.2951 -12.1286 0.0000 N 0 0 1.9865 -11.6862 0.0000 C 0 0 1.9465 -10.8622 0.0000 N 0 0 1.2151 -10.4805 0.0000 C 0 0 0.5642 -11.7552 0.0000 C 0 0 0.5240 -10.9266 0.0000 C 0 0 -0.2765 -10.7088 0.0000 C 0 0 -0.7311 -11.4028 0.0000 C 0 0 -0.2115 -12.0494 0.0000 N 0 0 1.1771 -9.6564 0.0000 N 0 0 1.8718 -9.2114 0.0000 C 0 0 2.6025 -9.5929 0.0000 C 0 0 2.5214 -7.9449 0.0000 C 0 0 1.8302 -8.3914 0.0000 C 0 0 3.2591 -8.3236 0.0000 C 0 0 3.2964 -9.1468 0.0000 C 0 0 4.0909 -9.3657 0.0000 C 0 0 4.5446 -8.6778 0.0000 N 0 0 4.0305 -8.0338 0.0000 N 0 0 4.2497 -7.2385 0.0000 C 0 0 5.0481 -7.0306 0.0000 C 0 0 5.6276 -7.6215 0.0000 C 0 0 6.4254 -7.4142 0.0000 C 0 0 6.6452 -6.6181 0.0000 C 0 0 6.0611 -6.0294 0.0000 C 0 0 5.2656 -6.2399 0.0000 C 0 0 -1.5551 -11.4428 0.0000 N 0 0 -1.9325 -12.1764 0.0000 C 0 0 -2.7565 -12.2164 0.0000 O 0 0 -1.4858 -12.8701 0.0000 O 0 0 -0.5691 -9.9374 0.0000 C 0 0 -0.0474 -9.2983 0.0000 C 0 0 -3.1339 -12.9501 0.0000 C 0 0 -3.9579 -12.9901 0.0000 C 0 0 -4.4054 -12.2991 0.0000 C 0 0 -5.2259 -12.3370 0.0000 N 0 0 -5.6072 -13.0690 0.0000 C 0 0 -5.1617 -13.7645 0.0000 C 0 0 -4.3349 -13.7280 0.0000 C 0 0 17 18 2 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 29 33 1 0 1 2 2 0 33 34 1 0 34 35 1 0 2 3 1 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 34 39 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M END > 7.42021640338319 > 7.53760200210104 $$$$ SciTegic06011109532D 35 38 0 0 0 0 999 V2000 9.1771 -11.4647 0.0000 C 0 0 9.1779 -12.2928 0.0000 C 0 0 9.8949 -12.7023 0.0000 N 0 0 10.6116 -12.2891 0.0000 C 0 0 10.6068 -11.4578 0.0000 N 0 0 9.8892 -11.0478 0.0000 C 0 0 9.8849 -10.2216 0.0000 N 0 0 10.5988 -9.8067 0.0000 C 0 0 11.3126 -10.2174 0.0000 C 0 0 12.0261 -9.8032 0.0000 C 0 0 12.0221 -8.9761 0.0000 C 0 0 11.2988 -8.5648 0.0000 C 0 0 10.5883 -8.9855 0.0000 C 0 0 12.7442 -10.2109 0.0000 Cl 0 0 12.7355 -8.5562 0.0000 O 0 0 13.4544 -8.9666 0.0000 C 0 0 14.1636 -8.5467 0.0000 C 0 0 14.8805 -8.9599 0.0000 C 0 0 15.5934 -8.5406 0.0000 C 0 0 15.5884 -7.7134 0.0000 C 0 0 14.8645 -7.3073 0.0000 C 0 0 14.1545 -7.7248 0.0000 C 0 0 16.3120 -8.9514 0.0000 F 0 0 8.4671 -12.7059 0.0000 C 0 0 8.4637 -11.0561 0.0000 C 0 0 7.7480 -10.6421 0.0000 C 0 0 7.0364 -10.2304 0.0000 C 0 0 6.3241 -10.6409 0.0000 C 0 0 5.6123 -10.2292 0.0000 C 0 0 4.9000 -10.6397 0.0000 N 0 0 4.1905 -10.2264 0.0000 C 0 0 3.4803 -10.6334 0.0000 C 0 0 3.4754 -11.4559 0.0000 O 0 0 4.1869 -11.8697 0.0000 C 0 0 4.9033 -11.4611 0.0000 C 0 0 16 17 1 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 3 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 1 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 1 0 30 31 1 0 6 7 1 0 11 15 1 0 3 4 2 0 15 16 1 0 7 8 1 0 30 35 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 M END > 7.46852108295774 > 6.82390874094432 $$$$ 11280715192D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 5.6417 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 7.7792 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.2125 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.0542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4917 -6.9542 0.0000 O 0 0 0 0 0 0 0 0 0 7.7500 -1.9917 0.0000 Br 0 0 0 0 0 0 0 0 0 8.4792 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 11 1 0 0 0 18 12 1 0 0 0 19 16 1 0 0 0 20 21 1 0 0 0 21 14 2 0 0 0 22 20 2 0 0 0 23 18 1 0 0 0 24 17 1 0 0 0 7 12 1 0 0 0 13 4 1 0 0 0 22 16 1 0 0 0 M END > 6.72124639904717 > 6.72124639904717 $$$$ CDK 6/4/10,11:42 17 18 0 0 0 0 0 0 0 0999 V2000 11.9513 -4.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9502 -5.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6649 -6.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3813 -5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3785 -4.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6631 -4.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0964 -6.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8101 -5.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5251 -6.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2389 -5.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0180 -6.0776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.5061 -5.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0244 -4.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2387 -4.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2831 -3.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0913 -4.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2355 -6.2344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 5 16 1 0 0 0 0 7 8 2 0 0 0 0 2 17 1 0 0 0 0 M END > 6.2518119729938 > 5.74957999769111 $$$$ SciTegic 2D 32 35 0 0 0 0 999 V2000 -0.7145 -6.1875 0.0000 N 0 0 -0.7145 -7.0125 0.0000 C 0 0 0.0000 -7.4250 0.0000 C 0 0 0.0000 -8.2500 0.0000 C 0 0 -0.7145 -8.6625 0.0000 C 0 0 -1.4289 -8.2500 0.0000 C 0 0 -1.4289 -7.4250 0.0000 C 0 0 -0.7145 -9.4875 0.0000 C 0 0 -0.7145 -10.3125 0.0000 C 0 0 -0.7145 -11.1375 0.0000 C 0 0 -1.4289 -11.5500 0.0000 C 0 0 -1.4289 -12.3750 0.0000 N 0 0 -0.7145 -12.7875 0.0000 C 0 0 0.0000 -12.3750 0.0000 N 0 0 0.0000 -11.5500 0.0000 C 0 0 0.7145 -11.1375 0.0000 N 0 0 1.4289 -11.5500 0.0000 C 0 0 2.1434 -11.1375 0.0000 C 0 0 2.8579 -11.5500 0.0000 C 0 0 2.8579 -12.3750 0.0000 C 0 0 3.5724 -12.7875 0.0000 O 0 0 4.2868 -12.3750 0.0000 C 0 0 5.0013 -12.7875 0.0000 C 0 0 5.7158 -12.3750 0.0000 C 0 0 6.4302 -12.7875 0.0000 C 0 0 6.4302 -13.6125 0.0000 C 0 0 5.7158 -14.0250 0.0000 C 0 0 5.7158 -14.8500 0.0000 F 0 0 5.0013 -13.6125 0.0000 C 0 0 2.1434 -12.7875 0.0000 C 0 0 2.1434 -13.6125 0.0000 Cl 0 0 1.4289 -12.3750 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 3 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 23 29 1 0 20 30 1 0 30 31 1 0 30 32 2 0 17 32 1 0 M END > 7.52287874528034 > 7.44369749923271 $$$$ 05080814032D 1 1.00000 0.00000 0 35 40 0 1 0 999 V2000 -1.6203 -18.6217 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6827 -17.2859 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1366 -17.9764 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8856 -17.5044 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8484 -18.3311 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1151 -18.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0.5816 -18.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0.5403 -17.4347 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1935 -17.0590 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9739 -16.5140 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2342 -16.2350 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7880 -16.3803 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3109 -17.0186 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1250 -16.8848 0.0000 C 0 0 1 0 0 0 0 0 0 -4.4131 -16.1156 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2233 -15.9805 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7497 -16.6163 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4598 -17.3897 0.0000 N 0 0 0 0 0 0 0 0 0 -4.6437 -17.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0.4591 -15.7878 0.0000 C 0 0 0 0 0 0 0 0 0 1.1901 -16.1669 0.0000 C 0 0 0 0 0 0 0 0 0 1.1036 -14.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0.4139 -14.9679 0.0000 C 0 0 0 0 0 0 0 0 0 1.8426 -14.8956 0.0000 C 0 0 0 0 0 0 0 0 0 1.8869 -15.7165 0.0000 C 0 0 0 0 0 0 0 0 0 2.6813 -15.9280 0.0000 C 0 0 0 0 0 0 0 0 0 3.1281 -15.2378 0.0000 N 0 0 0 0 0 0 0 0 0 2.6096 -14.5998 0.0000 N 0 0 3 0 0 0 0 0 0 2.8219 -13.8026 0.0000 C 0 0 0 0 0 0 0 0 0 3.6184 -13.5878 0.0000 C 0 0 0 0 0 0 0 0 0 4.1982 -14.1725 0.0000 N 0 0 0 0 0 0 0 0 0 4.9942 -13.9584 0.0000 C 0 0 0 0 0 0 0 0 0 5.2070 -13.1603 0.0000 C 0 0 0 0 0 0 0 0 0 4.6179 -12.5768 0.0000 C 0 0 0 0 0 0 0 0 0 3.8242 -12.7941 0.0000 C 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 9 4 1 0 0 0 11 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 2 10 1 0 0 0 24 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 23 20 1 0 0 0 24 25 2 0 0 0 9 11 1 0 0 0 4 2 2 0 0 0 10 12 1 0 0 0 5 6 1 0 0 0 12 13 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 24 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 14 13 1 6 0 0 29 30 1 0 0 0 14 15 1 0 0 0 30 31 2 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 3 1 2 0 0 0 32 33 2 0 0 0 7 8 1 0 0 0 33 34 1 0 0 0 1 5 1 0 0 0 34 35 2 0 0 0 35 30 1 0 0 0 M END > 6.30102999566398 > 6.42021640338319 $$$$ 08180812472D 1 1.00000 0.00000 0 21 22 0 0 0 999 V2000 -2.5954 -17.4394 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5967 -18.2697 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8812 -18.6841 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1595 -18.2693 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1627 -17.4353 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8832 -17.0251 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4478 -17.0179 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8872 -16.1973 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1722 -15.7801 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1761 -14.9523 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4610 -14.5351 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3127 -17.0260 0.0000 N 0 0 0 0 0 0 0 0 0 -4.0293 -17.4406 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0257 -18.2647 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7377 -18.6782 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7346 -19.5017 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0186 -19.9115 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3042 -19.4919 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3108 -18.6700 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4499 -19.9182 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.0140 -20.7393 0.0000 F 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 10 11 1 0 0 0 5 6 2 0 0 0 1 12 1 0 0 0 6 1 1 0 0 0 12 13 1 0 0 0 1 2 2 0 0 0 14 13 1 0 0 0 5 7 1 0 0 0 14 15 2 0 0 0 3 4 2 0 0 0 15 16 1 0 0 0 6 8 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 8 9 2 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 4 5 1 0 0 0 16 20 1 0 0 0 9 10 1 0 0 0 17 21 1 0 0 0 M END > 5.94962024373854 > 5.28232949699774 $$$$ SciTegic01161211243D 41 46 0 0 0 0 999 V2000 4.1456 -7.9652 0.0000 N 0 0 4.8620 -7.5519 0.0000 C 0 0 4.8591 -6.7213 0.0000 N 0 0 4.1438 -6.3122 0.0000 C 0 0 3.4307 -7.5523 0.0000 C 0 0 3.4320 -6.7234 0.0000 C 0 0 2.6440 -6.4661 0.0000 S 0 0 2.1557 -7.1360 0.0000 C 0 0 2.6420 -7.8072 0.0000 C 0 0 4.1419 -5.4872 0.0000 N 0 0 1.3307 -7.1348 0.0000 C 0 0 0.5042 -7.1292 0.0000 C 0 0 -0.3208 -7.1236 0.0000 C 0 0 2 0 0 0 -0.8026 -6.4483 0.0000 C 0 0 -1.5889 -6.6979 0.0000 C 0 0 2 0 0 0 -1.5945 -7.5229 0.0000 C 0 0 -0.8116 -7.7831 0.0000 N 0 0 -2.2997 -6.2791 0.0000 O 0 0 -2.2928 -5.4542 0.0000 C 0 0 -3.0038 -5.0357 0.0000 N 0 0 -1.5749 -5.0477 0.0000 O 0 0 -2.9953 -4.2089 0.0000 C 0 0 -3.7022 -3.7905 0.0000 C 0 0 -4.4225 -4.1935 0.0000 O 0 0 -4.4314 -5.0194 0.0000 C 0 0 -3.7200 -5.4424 0.0000 C 0 0 4.8555 -5.0731 0.0000 C 0 0 5.5678 -5.4870 0.0000 C 0 0 6.2809 -5.0736 0.0000 C 0 0 6.2795 -4.2478 0.0000 C 0 0 5.5591 -3.8370 0.0000 C 0 0 4.8490 -4.2527 0.0000 C 0 0 6.9960 -5.4849 0.0000 Cl 0 0 6.9925 -3.8327 0.0000 O 0 0 7.7084 -4.2427 0.0000 C 0 0 8.4214 -3.8277 0.0000 C 0 0 9.1379 -4.2419 0.0000 N 0 0 9.8504 -3.8275 0.0000 C 0 0 9.8479 -3.0017 0.0000 C 0 0 9.1270 -2.5919 0.0000 C 0 0 8.4174 -3.0086 0.0000 C 0 0 9 5 1 0 20 19 1 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 13 14 1 0 28 29 1 0 2 3 1 0 29 30 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 6 7 1 0 29 33 1 0 14 15 1 0 30 34 1 0 15 16 1 0 34 35 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 2 0 7 8 1 0 37 38 1 0 15 18 1 6 38 39 2 0 8 9 2 0 39 40 1 0 18 19 1 0 40 41 2 0 41 36 1 0 M END > 7.30102999566398 > 7.52287874528034 $$$$ 11280715542D 1 1.00000 0.00000 0 48 53 0 0 0 999 V2000 1.0795 -11.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0.7006 -11.0644 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1247 -11.0293 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4997 -10.3030 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3251 -10.2680 0.0000 S 0 0 3 0 0 0 0 0 0 -1.3626 -11.0905 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2904 -9.4388 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1524 -10.2285 0.0000 C 0 0 0 0 0 0 0 0 0 3.9290 -12.4837 0.0000 C 0 0 0 0 0 0 0 0 0 3.9279 -13.3109 0.0000 C 0 0 0 0 0 0 0 0 0 4.6423 -13.7238 0.0000 C 0 0 0 0 0 0 0 0 0 4.6406 -12.0710 0.0000 C 0 0 0 0 0 0 0 0 0 5.3553 -12.4803 0.0000 C 0 0 0 0 0 0 0 0 0 5.3560 -13.3068 0.0000 C 0 0 0 0 0 0 0 0 0 6.0708 -13.7177 0.0000 N 0 0 0 0 0 0 0 0 0 6.7857 -13.3033 0.0000 C 0 0 0 0 0 0 0 0 0 6.7810 -12.4737 0.0000 N 0 0 0 0 0 0 0 0 0 6.0656 -12.0665 0.0000 C 0 0 0 0 0 0 0 0 0 6.0614 -11.2415 0.0000 N 0 0 0 0 0 0 0 0 0 6.7737 -10.8255 0.0000 C 0 0 0 0 0 0 0 0 0 7.4874 -11.2343 0.0000 C 0 0 0 0 0 0 0 0 0 8.1993 -10.8189 0.0000 C 0 0 0 0 0 0 0 0 0 8.1956 -9.9930 0.0000 C 0 0 0 0 0 0 0 0 0 7.4740 -9.5843 0.0000 C 0 0 0 0 0 0 0 0 0 6.7650 -10.0021 0.0000 C 0 0 0 0 0 0 0 0 0 8.9073 -9.5759 0.0000 O 0 0 0 0 0 0 0 0 0 9.6244 -9.9839 0.0000 C 0 0 0 0 0 0 0 0 0 10.3363 -9.5668 0.0000 C 0 0 0 0 0 0 0 0 0 11.0510 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 11.7624 -9.5610 0.0000 C 0 0 0 0 0 0 0 0 0 11.7575 -8.7351 0.0000 C 0 0 0 0 0 0 0 0 0 11.0354 -8.3274 0.0000 C 0 0 0 0 0 0 0 0 0 10.3270 -8.7461 0.0000 C 0 0 0 0 0 0 0 0 0 3.2144 -12.0714 0.0000 C 0 0 0 0 0 0 0 0 0 3.1276 -11.2513 0.0000 C 0 0 0 0 0 0 0 0 0 2.3206 -11.0800 0.0000 C 0 0 0 0 0 0 0 0 0 1.9083 -11.7946 0.0000 C 0 0 0 0 0 0 0 0 0 2.4607 -12.4074 0.0000 O 0 0 0 0 0 0 0 0 0 8.9156 -11.2281 0.0000 C 0 0 3 0 0 0 0 0 0 9.3266 -10.5128 0.0000 F 0 0 0 0 0 0 0 0 0 8.5073 -11.9449 0.0000 F 0 0 0 0 0 0 0 0 0 9.6320 -11.6373 0.0000 F 0 0 0 0 0 0 0 0 0 12.4793 -9.9692 0.0000 F 0 0 0 0 0 0 0 0 0 -2.6087 -9.5369 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4078 -9.7550 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4472 -10.5824 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6726 -10.8753 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4558 -11.6713 0.0000 C 0 0 0 0 0 0 0 0 0 23 24 2 0 0 0 12 9 2 0 0 0 24 25 1 0 0 0 25 20 2 0 0 0 1 2 1 0 0 0 23 26 1 0 0 0 5 7 2 0 0 0 26 27 1 0 0 0 13 14 1 0 0 0 27 28 1 0 0 0 3 4 1 0 0 0 28 29 2 0 0 0 14 15 2 0 0 0 29 30 1 0 0 0 5 8 1 0 0 0 30 31 2 0 0 0 15 16 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 16 17 2 0 0 0 9 34 1 0 0 0 34 35 2 0 0 0 4 5 1 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 9 10 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 34 1 0 0 0 37 1 1 0 0 0 18 19 1 0 0 0 22 39 1 0 0 0 2 3 1 0 0 0 39 40 1 0 0 0 19 20 1 0 0 0 39 41 1 0 0 0 10 11 2 0 0 0 39 42 1 0 0 0 20 21 1 0 0 0 30 43 1 0 0 0 8 44 2 0 0 0 11 14 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 44 45 1 0 0 0 45 46 2 0 0 0 46 47 1 0 0 0 47 8 1 0 0 0 13 12 1 0 0 0 47 48 1 0 0 0 M END > 7.76955107862173 > 7.58502665202918 $$$$ CDK 9/16/09,9:56 39 43 0 0 0 0 0 0 0 0999 V2000 10.6351 -24.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4193 -24.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9037 -24.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4170 -23.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6331 -23.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7287 -24.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5494 -24.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3745 -24.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8594 -24.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8594 -23.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.6441 -23.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6415 -24.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3522 -24.9191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0658 -24.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0643 -23.6825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3531 -23.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3466 -22.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0493 -22.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7708 -22.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4730 -21.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4506 -21.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7198 -20.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0205 -21.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6941 -19.9358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.1528 -20.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8698 -21.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8773 -21.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1671 -22.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1742 -23.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8930 -23.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6061 -23.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5955 -22.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3258 -23.5630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9643 -23.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9558 -22.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2370 -21.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6660 -21.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6574 -21.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3676 -20.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 5 34 1 6 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 2 0 0 0 0 16 17 1 0 0 0 0 35 37 1 0 0 0 0 8 9 2 0 0 0 0 37 38 1 0 0 0 0 17 18 1 0 0 0 0 38 39 1 0 0 0 0 M END > 7.22184874961636 > 7.10790539730952 $$$$ SciTegic01161211252D 43 49 0 0 0 0 999 V2000 4.2869 -3.2720 0.0000 C 0 0 4.2608 -4.0996 0.0000 C 0 0 4.9634 -4.5342 0.0000 C 0 0 5.6926 -4.1422 0.0000 C 0 0 5.7147 -3.3113 0.0000 C 0 0 5.0114 -2.8805 0.0000 C 0 0 6.3961 -4.5728 0.0000 C 0 0 6.4148 -5.3988 0.0000 C 0 0 7.1750 -4.2997 0.0000 N 0 0 7.6758 -4.9561 0.0000 C 0 0 7.2085 -5.6345 0.0000 N 0 0 7.7093 -6.2888 0.0000 C 0 0 8.4862 -6.0146 0.0000 C 0 0 8.4655 -5.1910 0.0000 S 0 0 5.7088 -5.8242 0.0000 C 0 0 4.9863 -5.4223 0.0000 C 0 0 4.2791 -5.8470 0.0000 C 0 0 5.7246 -6.6462 0.0000 N 0 0 5.0205 -7.0732 0.0000 C 0 0 4.2894 -6.6742 0.0000 N 0 0 5.0395 -7.8984 0.0000 N 0 0 4.3320 -8.3241 0.0000 C 0 0 3.6144 -7.9216 0.0000 C 0 0 2.9074 -8.3464 0.0000 C 0 0 4.3531 -9.1453 0.0000 C 0 0 3.6490 -9.5725 0.0000 C 0 0 2.9261 -9.1718 0.0000 C 0 0 3.6652 -10.3980 0.0000 N 0 0 2.9564 -10.8185 0.0000 C 0 0 2.9706 -11.6404 0.0000 C 0 0 3.6919 -12.0430 0.0000 O 0 0 4.4005 -11.6174 0.0000 C 0 0 4.3879 -10.7893 0.0000 C 0 0 5.0327 -2.0933 0.0000 N 0 0 4.3374 -1.6480 0.0000 C 0 0 3.6041 -2.0275 0.0000 O 0 0 4.3754 -0.8233 0.0000 C 0 0 5.1086 -0.4437 0.0000 C 0 0 5.8025 -0.8899 0.0000 C 0 0 6.5352 -0.5110 0.0000 C 0 0 6.5737 0.3146 0.0000 C 0 0 5.8733 0.7599 0.0000 C 0 0 5.1434 0.3785 0.0000 C 0 0 22 23 2 0 7 8 2 0 23 24 1 0 24 27 2 0 11 12 1 0 26 25 2 0 25 22 1 0 26 27 1 0 12 13 2 0 13 14 1 0 14 10 1 0 1 2 2 0 3 4 2 0 15 16 2 0 16 17 1 0 17 20 2 0 8 11 1 0 26 28 1 0 28 29 1 0 19 18 2 0 18 15 1 0 8 15 1 0 19 20 1 0 10 9 2 0 28 33 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 6 34 1 0 9 7 1 0 4 7 1 0 10 11 1 0 4 5 1 0 2 3 1 0 19 21 1 0 5 6 2 0 21 22 1 0 6 1 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 M END > 6.21467016498923 > 7.13667713987954 $$$$ CDK 9/16/09,9:55 41 45 0 0 0 0 0 0 0 0999 V2000 -2.3314 -18.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 -18.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -17.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -17.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 -17.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -17.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 -17.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 -17.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 -16.9132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 -18.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 -17.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 -17.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -18.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -17.2408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -17.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -18.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 -18.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 -18.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -17.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -17.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 -16.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 -15.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -16.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 -15.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 -15.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 -14.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -15.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2397 -16.2610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2376 -14.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9532 -15.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6666 -14.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3794 -15.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0923 -14.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 -13.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 -13.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 -13.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8077 -15.0173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -16.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 -17.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 -16.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 -15.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 6 11 3 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 12 13 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 24 28 1 0 0 0 0 13 16 1 0 0 0 0 25 29 1 0 0 0 0 15 14 1 0 0 0 0 29 30 1 0 0 0 0 14 12 1 0 0 0 0 30 31 1 0 0 0 0 5 7 1 6 0 0 0 31 32 2 0 0 0 0 2 3 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 33 34 2 0 0 0 0 7 8 1 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 3 4 1 0 0 0 0 33 37 1 0 0 0 0 17 18 2 0 0 0 0 9 38 1 0 0 0 0 8 9 1 0 0 0 0 9 39 1 0 0 0 0 18 19 1 0 0 0 0 39 40 1 0 0 0 0 4 5 1 0 0 0 0 38 41 1 0 0 0 0 M END > 7.20065945054642 > 7.30102999566398 $$$$ 11280715222D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 0.3542 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0708 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7333 -5.2167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4083 -5.2167 0.0000 S 0 0 0 0 0 0 0 0 0 -1.7875 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5000 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5000 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0708 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6583 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 -3.0750 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0708 -3.9042 0.0000 S 0 0 0 0 0 0 0 0 0 -1.0708 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7875 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7875 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 1.7875 -1.4167 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2125 -1.0167 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2208 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8958 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2500 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6583 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 16 2 0 0 0 6 1 2 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 11 2 0 0 0 10 3 1 0 0 0 11 17 1 0 0 0 12 6 1 0 0 0 13 4 1 0 0 0 14 8 3 0 0 0 15 18 1 0 0 0 16 12 1 0 0 0 17 12 2 0 0 0 18 5 1 0 0 0 19 7 2 0 0 0 20 7 1 0 0 0 21 11 1 0 0 0 22 9 1 0 0 0 23 10 1 0 0 0 24 13 1 0 0 0 25 24 2 0 0 0 26 23 2 0 0 0 9 5 1 0 0 0 10 13 2 0 0 0 25 26 1 0 0 0 M END > 5.49485002168009 > 5.09151498112135 $$$$ 11280715212D 1 1.00000 0.00000 0 32 34 0 0 0 999 V2000 4.7167 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.7125 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2417 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 3.9500 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.1875 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 5.4750 -5.6167 0.0000 N 0 0 0 0 0 0 0 0 0 3.9500 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 5.4750 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 2.4167 -3.8500 0.0000 N 0 0 0 0 0 0 0 0 0 7.0125 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1875 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 7.7792 -3.4042 0.0000 N 0 0 0 0 0 0 0 0 0 1.6542 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 6.2417 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 6.2417 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 7.0042 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 -5.1750 0.0000 O 0 0 0 0 0 0 0 0 0 7.7667 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4000 -4.2917 0.0000 N 0 0 3 0 0 0 0 0 0 2.4250 -5.6125 0.0000 O 0 0 0 0 0 0 0 0 0 8.5292 -2.9625 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6375 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1708 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4000 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 7 2 0 0 0 16 9 1 0 0 0 17 14 1 0 0 0 18 17 2 0 0 0 19 16 2 0 0 0 20 14 2 0 0 0 21 19 1 0 0 0 22 25 1 0 0 0 23 12 1 0 0 0 24 21 1 0 0 0 25 18 1 0 0 0 26 27 2 0 0 0 27 16 1 0 0 0 28 26 1 0 0 0 29 22 1 0 0 0 30 22 1 0 0 0 31 23 1 0 0 0 32 31 1 0 0 0 12 8 1 0 0 0 15 4 1 0 0 0 21 28 2 0 0 0 M END > 5.8 > 5.52724355068279 $$$$ SciTegic 2D 31 33 0 0 0 0 999 V2000 5.0013 -7.0125 0.0000 C 0 0 5.7158 -6.6000 0.0000 S 0 0 6.1283 -7.3145 0.0000 O 0 0 5.3033 -5.8855 0.0000 O 0 0 6.4302 -6.1875 0.0000 C 0 0 7.1447 -6.6000 0.0000 C 0 0 7.8592 -6.1875 0.0000 N 0 0 8.5737 -6.6000 0.0000 C 0 0 9.2881 -6.1875 0.0000 C 0 0 10.0026 -6.6000 0.0000 C 0 0 10.7171 -6.1875 0.0000 C 0 0 11.4315 -6.6000 0.0000 O 0 0 12.1460 -6.1875 0.0000 C 0 0 12.1460 -5.3625 0.0000 C 0 0 12.8605 -4.9500 0.0000 C 0 0 13.5749 -5.3625 0.0000 C 0 0 14.2894 -4.9500 0.0000 N 0 0 15.0039 -5.3625 0.0000 C 0 0 15.0039 -6.1875 0.0000 N 0 0 14.2894 -6.6000 0.0000 C 0 0 14.2894 -7.4250 0.0000 N 0 0 15.0039 -7.8375 0.0000 C 0 0 15.7184 -7.4250 0.0000 C 0 0 16.4328 -7.8375 0.0000 C 0 0 16.4328 -8.6625 0.0000 C 0 0 15.7184 -9.0750 0.0000 C 0 0 15.0039 -8.6625 0.0000 C 0 0 15.7184 -9.9000 0.0000 C 0 0 15.7184 -10.7250 0.0000 C 0 0 13.5749 -6.1875 0.0000 C 0 0 12.8605 -6.6000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 26 28 1 0 28 29 3 0 20 30 1 0 16 30 1 0 30 31 2 0 13 31 1 0 M END > 7.96 > 6.63078414258986 $$$$ 11280715132D 1 1.00000 0.00000 0 30 32 0 0 0 999 V2000 0.6792 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -2.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0.6750 -1.7125 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9125 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0.6875 -3.5125 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3958 -2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 1.1917 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4333 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9583 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9208 -3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3583 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0000 -2.6042 0.0000 N 0 0 3 0 0 0 0 0 0 2.7500 -1.7042 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.4833 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3083 -4.1542 0.0000 O 0 0 0 0 0 0 0 0 0 1.1917 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3083 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3083 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0083 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0208 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 9 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 14 13 2 0 0 0 15 12 2 0 0 0 16 5 2 0 0 0 17 6 2 0 0 0 18 15 1 0 0 0 19 11 2 0 0 0 20 22 1 0 0 0 21 18 1 0 0 0 22 14 1 0 0 0 23 25 2 0 0 0 24 29 1 0 0 0 25 12 1 0 0 0 26 20 1 0 0 0 27 23 1 0 0 0 28 20 1 0 0 0 29 26 1 0 0 0 30 24 1 0 0 0 8 6 1 0 0 0 19 17 1 0 0 0 27 18 2 0 0 0 M END > 7.20760831050175 > 6.19791074211827 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 9.3027 -10.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3016 -11.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0164 -11.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0146 -10.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7300 -10.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7307 -11.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4460 -11.6758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1611 -11.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1563 -10.4311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4404 -10.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5868 -11.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8726 -11.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4360 -9.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1483 -8.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8603 -9.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5721 -8.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5682 -7.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8465 -7.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1377 -7.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2784 -7.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0343 -7.8677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3593 -6.7162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.1650 -6.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5816 -7.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4062 -7.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8151 -6.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3934 -5.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5703 -5.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1578 -11.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -11.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -11.6787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 -11.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -11.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -12.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 -12.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -12.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -12.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7988 -5.0971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5882 -10.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5880 -9.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 14 1 0 0 0 0 20 21 2 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 21 24 1 0 0 0 0 23 22 1 0 0 0 0 22 20 1 0 0 0 0 17 20 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 10 13 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 3 6 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 14 15 2 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 5 4 2 0 0 0 0 34 37 1 0 0 0 0 17 18 1 0 0 0 0 27 38 1 0 0 0 0 8 9 1 0 0 0 0 1 39 1 0 0 0 0 18 19 2 0 0 0 0 39 40 1 0 0 0 0 M END > 6.13667713987954 > 5.15801519540989 $$$$ SciTegic06011109532D 24 26 0 0 0 0 999 V2000 6.3730 -2.4938 0.0000 C 0 0 6.3738 -3.3212 0.0000 C 0 0 7.0900 -3.7303 0.0000 N 0 0 7.8061 -3.3174 0.0000 C 0 0 7.8014 -2.4868 0.0000 N 0 0 7.0845 -2.0772 0.0000 C 0 0 7.0801 -1.2517 0.0000 N 0 0 7.7935 -0.8372 0.0000 C 0 0 8.5066 -1.2476 0.0000 C 0 0 9.2193 -0.8338 0.0000 C 0 0 9.2155 -0.0074 0.0000 C 0 0 8.4928 0.4035 0.0000 C 0 0 7.7829 -0.0167 0.0000 C 0 0 9.9368 -1.2411 0.0000 Cl 0 0 9.9282 0.4122 0.0000 O 0 0 10.6464 0.0021 0.0000 C 0 0 11.3551 0.4217 0.0000 C 0 0 12.0713 0.0089 0.0000 C 0 0 12.7836 0.4277 0.0000 C 0 0 12.7786 1.2542 0.0000 C 0 0 12.0554 1.6600 0.0000 C 0 0 11.3461 1.2429 0.0000 C 0 0 13.5016 0.0173 0.0000 F 0 0 5.6636 -3.7339 0.0000 C 0 0 11 12 1 0 6 1 1 0 12 13 2 0 13 8 1 0 1 2 2 0 10 14 1 0 6 7 1 0 11 15 1 0 3 4 2 0 15 16 1 0 7 8 1 0 16 17 1 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 M END > 5.95860731484178 > 5.18708664335715 $$$$ 11280715212D 1 1.00000 0.00000 0 33 36 0 0 0 999 V2000 -0.3708 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 4.2167 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 3.4542 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0.4000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.9875 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 4.2167 -3.8250 0.0000 N 0 0 0 0 0 0 0 0 0 4.2167 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 1.1625 -2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 5.7542 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 -1.6167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3708 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -0.7292 0.0000 N 0 0 3 0 0 0 0 0 0 3.4542 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 6.5042 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9875 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 4.9792 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 6.5042 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4000 -3.3792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6625 0.1583 0.0000 O 0 0 0 0 0 0 0 0 0 5.7417 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 7.2750 -1.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.9792 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 7.2750 0.5958 0.0000 F 0 0 0 0 0 0 0 0 0 -1.1333 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6625 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8958 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 16 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 13 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 9 3 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 13 25 2 0 0 0 14 15 1 0 0 0 15 18 2 0 0 0 16 19 1 0 0 0 17 6 2 0 0 0 18 7 1 0 0 0 19 8 1 0 0 0 20 24 1 0 0 0 21 1 2 0 0 0 22 4 2 0 0 0 23 32 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 26 14 1 0 0 0 27 18 1 0 0 0 28 19 2 0 0 0 29 20 1 0 0 0 30 12 1 0 0 0 31 12 1 0 0 0 32 31 1 0 0 0 33 30 1 0 0 0 33 23 1 0 0 0 3 13 1 0 0 0 17 5 1 0 0 0 14 20 2 0 0 0 M END > 5.57 > 5.35753547975788 $$$$ 08180812472D 1 1.00000 0.00000 0 29 32 0 0 0 999 V2000 -3.2361 -11.9890 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0613 -11.9826 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4635 -11.2623 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2879 -11.2556 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7068 -11.9676 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2953 -12.6879 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4723 -12.6910 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6945 -10.5377 0.0000 F 0 0 0 0 0 0 0 0 0 0.8969 -10.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0.8957 -11.0695 0.0000 N 0 0 0 0 0 0 0 0 0 1.6088 -11.4824 0.0000 C 0 0 0 0 0 0 0 0 0 2.3284 -11.0689 0.0000 N 0 0 0 0 0 0 0 0 0 2.3252 -10.2377 0.0000 C 0 0 0 0 0 0 0 0 0 1.6068 -9.8287 0.0000 C 0 0 0 0 0 0 0 0 0 3.0378 -9.8214 0.0000 N 0 0 0 0 0 0 0 0 0 1.6030 -9.0035 0.0000 C 0 0 0 0 0 0 0 0 0 2.3157 -8.5876 0.0000 N 0 0 0 0 0 0 0 0 0 2.3119 -7.7624 0.0000 O 0 0 0 0 0 0 0 0 0 3.0245 -7.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0.1820 -9.8296 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5323 -10.2428 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2462 -9.8288 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2397 -11.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5289 -11.0644 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9597 -11.0674 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9642 -10.2435 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7491 -9.9931 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2298 -10.6623 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7419 -11.3262 0.0000 N 0 0 3 0 0 0 0 0 0 7 2 1 0 0 0 13 15 1 0 0 0 3 4 1 0 0 0 14 16 1 0 0 0 4 8 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 4 5 2 0 0 0 18 19 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 2 3 2 0 0 0 20 21 1 0 0 0 10 11 1 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 5 6 1 0 0 0 25 23 1 0 0 0 11 12 2 0 0 0 23 24 2 0 0 0 24 21 1 0 0 0 25 26 2 0 0 0 1 2 1 0 0 0 12 13 1 0 0 0 6 7 2 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 25 1 0 0 0 29 1 1 0 0 0 M END > 7.24412514432751 > 6.59345981956605 $$$$ SciTegic06011109532D 36 39 0 0 0 0 999 V2000 17.1429 -9.0931 0.0000 C 0 0 17.1437 -9.9219 0.0000 C 0 0 17.8612 -10.3317 0.0000 N 0 0 18.5785 -9.9181 0.0000 C 0 0 18.5738 -9.0861 0.0000 N 0 0 17.8556 -8.6758 0.0000 C 0 0 17.8512 -7.8489 0.0000 N 0 0 18.5658 -7.4337 0.0000 C 0 0 19.2801 -7.8447 0.0000 C 0 0 19.9941 -7.4302 0.0000 C 0 0 19.9902 -6.6024 0.0000 C 0 0 19.2663 -6.1908 0.0000 C 0 0 18.5552 -6.6118 0.0000 C 0 0 20.7128 -7.8382 0.0000 Cl 0 0 20.7042 -6.1821 0.0000 O 0 0 21.4236 -6.5929 0.0000 C 0 0 22.1335 -6.1726 0.0000 C 0 0 22.8509 -6.5861 0.0000 C 0 0 23.5645 -6.1666 0.0000 C 0 0 23.5595 -5.3387 0.0000 C 0 0 22.8350 -4.9322 0.0000 C 0 0 22.1245 -5.3500 0.0000 C 0 0 24.2837 -6.5777 0.0000 F 0 0 16.4323 -10.3353 0.0000 C 0 0 16.4289 -8.6841 0.0000 C 0 0 15.7126 -8.2698 0.0000 C 0 0 15.0002 -7.8578 0.0000 C 0 0 14.2873 -8.2686 0.0000 C 0 0 13.5751 -7.8566 0.0000 N 0 0 12.8622 -8.2674 0.0000 C 0 0 12.1500 -7.8554 0.0000 C 0 0 12.1522 -7.0328 0.0000 C 0 0 11.4408 -6.6209 0.0000 C 0 0 10.7269 -7.0317 0.0000 C 0 0 10.7289 -7.8588 0.0000 C 0 0 11.4409 -8.2670 0.0000 C 0 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 3 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 1 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 1 0 6 7 1 0 30 31 1 0 11 15 1 0 31 32 2 0 3 4 2 0 32 33 1 0 15 16 1 0 33 34 2 0 7 8 1 0 34 35 1 0 16 17 1 0 35 36 2 0 36 31 1 0 M END > 6.56863623584101 > 6.09151498112135 $$$$ CDK 9/16/09,9:20 23 24 0 0 0 0 0 0 0 0999 V2000 3.2902 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 2.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1464 1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 2.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5753 1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8562 3.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 0.3341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 2.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 0.7399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0034 1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0022 1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2880 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2857 2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7178 0.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7213 -0.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4358 1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 8 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 3 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 5 7 1 0 0 0 0 2 15 1 0 0 0 0 10 16 2 0 0 0 0 3 4 2 0 0 0 0 17 18 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 10 20 1 0 0 0 0 16 19 1 0 0 0 0 19 17 2 0 0 0 0 18 20 2 0 0 0 0 9 10 1 0 0 0 0 17 21 1 0 0 0 0 2 3 1 0 0 0 0 9 11 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 1 21 1 M CHG 1 22 -1 M END > 5.69897000433602 > 5.52287874528034 $$$$ 11280715042D 1 1.00000 0.00000 0 37 41 0 0 0 999 V2000 -0.2083 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9875 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9875 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2083 -4.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0.2792 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7000 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0500 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1542 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 -3.1667 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7000 -5.0042 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4208 -3.7750 0.0000 N 0 0 0 0 0 0 0 0 0 2.8750 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7000 -2.5292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2750 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9875 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4208 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0167 -4.4667 0.0000 N 0 0 3 0 0 0 0 0 0 -0.9875 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 -4.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0.4417 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 -4.0625 0.0000 O 0 0 0 0 0 0 0 0 0 3.5875 -2.8250 0.0000 N 0 0 0 0 0 0 0 0 0 6.4417 -5.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0.4417 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 -0.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.2708 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 -0.8750 0.0000 F 0 0 0 0 0 0 0 0 0 4.3042 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0.8375 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7292 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0167 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 5.7292 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 6.4417 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 8 1 0 0 0 8 1 2 0 0 0 9 10 1 0 0 0 10 7 1 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 13 3 2 0 0 0 14 6 1 0 0 0 15 9 1 0 0 0 16 6 1 0 0 0 17 18 2 0 0 0 18 21 1 0 0 0 19 14 2 0 0 0 20 32 1 0 0 0 21 16 1 0 0 0 22 5 2 0 0 0 23 27 2 0 0 0 24 15 2 0 0 0 25 15 1 0 0 0 26 36 1 0 0 0 27 29 1 0 0 0 28 17 1 0 0 0 29 21 2 0 0 0 30 23 1 0 0 0 31 25 1 0 0 0 32 31 1 0 0 0 33 12 1 0 0 0 34 20 1 0 0 0 35 20 1 0 0 0 36 35 1 0 0 0 37 34 1 0 0 0 4 3 1 0 0 0 11 9 2 0 0 0 19 13 1 0 0 0 23 17 1 0 0 0 26 37 1 0 0 0 M END > 8.18708664335714 > 7 $$$$ SciTegic06011109532D 34 37 0 0 0 0 999 V2000 16.7133 -1.4870 0.0000 C 0 0 16.7141 -2.3151 0.0000 C 0 0 17.4311 -2.7246 0.0000 N 0 0 18.1478 -2.3113 0.0000 C 0 0 18.1430 -1.4800 0.0000 N 0 0 17.4254 -1.0701 0.0000 C 0 0 17.4212 -0.2438 0.0000 N 0 0 18.1351 0.1710 0.0000 C 0 0 18.8488 -0.2397 0.0000 C 0 0 19.5623 0.1745 0.0000 C 0 0 19.5583 1.0016 0.0000 C 0 0 18.8350 1.4129 0.0000 C 0 0 18.1245 0.9922 0.0000 C 0 0 20.2804 -0.2332 0.0000 Cl 0 0 20.2717 1.4215 0.0000 O 0 0 20.9906 1.0111 0.0000 C 0 0 21.6998 1.4310 0.0000 C 0 0 22.4167 1.0179 0.0000 C 0 0 23.1297 1.4371 0.0000 C 0 0 23.1246 2.2643 0.0000 C 0 0 22.4007 2.6704 0.0000 C 0 0 21.6908 2.2529 0.0000 C 0 0 23.8483 1.0263 0.0000 F 0 0 16.0033 -2.7282 0.0000 C 0 0 15.9999 -1.0783 0.0000 C 0 0 15.2842 -0.6644 0.0000 C 0 0 14.5726 -0.2527 0.0000 C 0 0 13.8603 -0.6632 0.0000 C 0 0 13.1486 -0.2515 0.0000 C 0 0 12.4362 -0.6620 0.0000 N 0 0 11.6810 -0.3272 0.0000 C 0 0 11.1304 -0.9377 0.0000 C 0 0 11.5409 -1.6500 0.0000 C 0 0 12.3452 -1.4796 0.0000 C 0 0 7 8 1 0 16 17 1 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 3 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 1 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 1 0 30 31 1 0 6 7 1 0 11 15 1 0 3 4 2 0 15 16 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 M END > 7.95860731484177 > 7.02227639471115 $$$$ SciTegic04151115542D 38 42 0 0 0 0 999 V2000 13.0986 1.0459 0.0000 C 0 0 13.0974 0.2185 0.0000 C 0 0 13.8122 -0.1944 0.0000 C 0 0 13.8104 1.4586 0.0000 C 0 0 14.5258 1.0495 0.0000 C 0 0 14.5266 0.2227 0.0000 C 0 0 15.2419 -0.1883 0.0000 N 0 0 15.9569 0.2265 0.0000 C 0 0 15.9521 1.0564 0.0000 N 0 0 15.2362 1.4637 0.0000 C 0 0 15.2319 2.2886 0.0000 N 0 0 15.9441 2.7049 0.0000 C 0 0 16.6562 2.2928 0.0000 C 0 0 17.3680 2.7084 0.0000 C 0 0 17.3640 3.5343 0.0000 C 0 0 16.6424 3.9428 0.0000 C 0 0 15.9335 3.5248 0.0000 C 0 0 18.0844 2.2994 0.0000 Cl 0 0 18.0757 3.9515 0.0000 O 0 0 18.7929 3.5438 0.0000 C 0 0 19.5047 3.9610 0.0000 C 0 0 20.2199 3.5506 0.0000 C 0 0 20.9311 3.9671 0.0000 C 0 0 20.9261 4.7987 0.0000 C 0 0 20.2038 5.2078 0.0000 C 0 0 19.4956 4.7850 0.0000 C 0 0 21.6481 3.5590 0.0000 F 0 0 12.4334 1.5346 0.0000 C 0 0 12.4345 2.3596 0.0000 C 0 0 11.6502 2.6155 0.0000 C 0 0 11.1644 1.9487 0.0000 C 0 0 11.6485 1.2806 0.0000 O 0 0 10.3394 1.9497 0.0000 C 0 0 9.9279 2.6647 0.0000 C 0 0 9.1029 2.6658 0.0000 C 0 0 8.6913 3.3808 0.0000 O 0 0 8.6894 1.9519 0.0000 N 0 0 7.8644 1.9529 0.0000 O 0 0 14 18 1 0 8 9 1 0 15 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 31 32 1 0 12 13 2 0 3 6 2 0 29 30 1 0 13 14 1 0 6 7 1 0 14 15 2 0 28 29 2 0 30 31 2 0 32 28 1 0 1 28 1 0 1 2 2 0 31 33 1 0 15 16 1 0 33 34 2 0 7 8 2 0 34 35 1 0 16 17 2 0 35 36 2 0 17 12 1 0 35 37 1 0 5 4 2 0 37 38 1 0 M END > 8.60205999132796 > 8.38721614328026 $$$$ 11280715522D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 10.7611 -3.7166 0.0000 C 0 0 0 0 0 0 0 0 0 10.7599 -4.5440 0.0000 C 0 0 0 0 0 0 0 0 0 11.4747 -4.9569 0.0000 C 0 0 0 0 0 0 0 0 0 11.4729 -3.3039 0.0000 C 0 0 0 0 0 0 0 0 0 12.1883 -3.7130 0.0000 C 0 0 0 0 0 0 0 0 0 12.1871 -4.5461 0.0000 C 0 0 0 0 0 0 0 0 0 12.9040 -4.9613 0.0000 N 0 0 0 0 0 0 0 0 0 13.6267 -4.5481 0.0000 C 0 0 0 0 0 0 0 0 0 13.6279 -3.7151 0.0000 N 0 0 0 0 0 0 0 0 0 12.9064 -3.2952 0.0000 C 0 0 0 0 0 0 0 0 0 12.9064 -2.4702 0.0000 N 0 0 0 0 0 0 0 0 0 13.6209 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 14.3318 -2.4715 0.0000 C 0 0 0 0 0 0 0 0 0 15.0458 -2.0597 0.0000 C 0 0 0 0 0 0 0 0 0 15.0463 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 14.3268 -0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 13.6158 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 15.7600 -2.4726 0.0000 C 0 0 0 0 0 0 0 0 0 10.0465 -3.3043 0.0000 N 0 0 3 0 0 0 0 0 0 9.3321 -3.7170 0.0000 C 0 0 0 0 0 0 0 0 0 8.6176 -3.3046 0.0000 N 0 0 3 0 0 0 0 0 0 9.3323 -4.5420 0.0000 O 0 0 0 0 0 0 0 0 0 8.6174 -2.4796 0.0000 N 0 0 0 0 0 0 0 0 0 7.9032 -3.7173 0.0000 C 0 0 0 0 0 0 0 0 0 7.9028 -2.0673 0.0000 O 0 0 0 0 0 0 0 0 0 7.9034 -4.5423 0.0000 C 0 0 0 0 0 0 0 0 0 7.1890 -4.9550 0.0000 Cl 0 0 0 0 0 0 0 0 0 10.0463 -2.4793 0.0000 C 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 13 14 2 0 0 0 1 2 1 0 0 0 14 15 1 0 0 0 5 4 1 0 0 0 15 16 2 0 0 0 4 1 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 10 2 0 0 0 14 18 1 0 0 0 6 7 2 0 0 0 1 19 1 0 0 0 7 8 1 0 0 0 19 20 1 0 0 0 8 9 2 0 0 0 20 21 1 0 0 0 9 10 1 0 0 0 20 22 2 0 0 0 5 6 1 0 0 0 21 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 23 25 2 0 0 0 11 12 1 0 0 0 24 26 1 0 0 0 2 3 2 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 19 28 1 0 0 0 M END > 5.9434762759209 > 5.16241156176449 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 3.9652 -15.5041 0.0000 C 0 0 3.9641 -16.3315 0.0000 C 0 0 4.6789 -16.7444 0.0000 C 0 0 5.3953 -16.3310 0.0000 C 0 0 5.3925 -15.5005 0.0000 C 0 0 4.6771 -15.0914 0.0000 C 0 0 6.1069 -16.7450 0.0000 C 0 0 6.0791 -17.5699 0.0000 N 0 0 6.8549 -17.8507 0.0000 N 0 0 7.3617 -17.1996 0.0000 C 0 0 6.8990 -16.5166 0.0000 C 0 0 8.1852 -17.2253 0.0000 C 0 0 8.5732 -17.9546 0.0000 C 0 0 9.3970 -17.9821 0.0000 C 0 0 9.8337 -17.2812 0.0000 C 0 0 9.4407 -16.5509 0.0000 C 0 0 8.6181 -16.5270 0.0000 C 0 0 7.0790 -18.6448 0.0000 C 0 0 6.5723 -19.2958 0.0000 N 0 0 7.0348 -19.9790 0.0000 C 0 0 7.8275 -19.7501 0.0000 C 0 0 7.8547 -18.9256 0.0000 S 0 0 6.7541 -20.7547 0.0000 O 0 0 3.2507 -15.0918 0.0000 Br 0 0 10.6583 -17.3073 0.0000 F 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.18842499412941 > 5.0893755951108 $$$$ 05080814032D 1 1.00000 0.00000 0 29 33 0 0 0 999 V2000 -4.9806 -19.1470 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0430 -17.8109 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4970 -18.5016 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2457 -18.0295 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2085 -18.8563 0.0000 N 0 0 3 0 0 0 0 0 0 -3.4752 -19.2357 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7783 -18.7895 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8197 -17.9598 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5535 -17.5841 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3343 -17.0389 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5942 -16.7600 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9009 -16.3126 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1661 -16.6938 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2526 -15.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9424 -15.4946 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5117 -15.4228 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4763 -16.2444 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6840 -16.4647 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2296 -15.7791 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7413 -15.1352 0.0000 N 0 0 3 0 0 0 0 0 0 -0.5204 -14.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0.2786 -14.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0.8549 -14.7238 0.0000 C 0 0 0 0 0 0 0 0 0 1.6532 -14.5182 0.0000 C 0 0 0 0 0 0 0 0 0 1.8748 -13.7224 0.0000 C 0 0 0 0 0 0 0 0 0 1.2919 -13.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0.4958 -13.3411 0.0000 C 0 0 0 0 0 0 0 0 0 2.2310 -15.1072 0.0000 F 0 0 0 0 0 0 0 0 0 -6.1484 -16.9053 0.0000 O 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 16 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 M END > 6.92081875395237 > 6.95860731484177 $$$$ SciTegic04151115542D 44 49 0 0 0 0 999 V2000 15.3027 -9.5208 0.0000 C 0 0 15.3016 -10.3482 0.0000 C 0 0 16.0164 -10.7610 0.0000 C 0 0 16.0146 -9.1080 0.0000 C 0 0 16.7300 -9.5172 0.0000 C 0 0 16.7307 -10.3440 0.0000 C 0 0 17.4460 -10.7550 0.0000 N 0 0 18.1611 -10.3402 0.0000 C 0 0 18.1563 -9.5102 0.0000 N 0 0 17.4404 -9.1030 0.0000 C 0 0 17.4360 -8.2780 0.0000 N 0 0 18.1483 -7.8617 0.0000 C 0 0 18.8603 -8.2739 0.0000 C 0 0 19.5721 -7.8583 0.0000 C 0 0 19.5682 -7.0324 0.0000 C 0 0 18.8465 -6.6239 0.0000 C 0 0 18.1377 -7.0418 0.0000 C 0 0 20.2886 -8.2673 0.0000 Cl 0 0 20.2799 -6.6152 0.0000 O 0 0 20.9971 -7.0229 0.0000 C 0 0 21.7088 -6.6057 0.0000 C 0 0 22.4240 -7.0161 0.0000 C 0 0 23.1353 -6.5995 0.0000 C 0 0 23.1302 -5.7737 0.0000 C 0 0 22.4080 -5.3661 0.0000 C 0 0 21.6997 -5.7850 0.0000 C 0 0 23.8522 -7.0076 0.0000 F 0 0 14.6376 -9.0321 0.0000 C 0 0 14.6387 -8.2071 0.0000 C 0 0 13.8544 -7.9512 0.0000 C 0 0 13.3686 -8.6180 0.0000 C 0 0 13.8527 -9.2861 0.0000 O 0 0 12.5436 -8.6169 0.0000 C 0 0 12.1320 -7.9019 0.0000 C 0 0 11.3070 -7.9009 0.0000 C 0 0 10.8954 -7.1859 0.0000 O 0 0 10.8936 -8.6148 0.0000 N 0 0 10.0686 -8.6137 0.0000 C 0 0 9.6612 -7.8965 0.0000 C 0 0 8.8370 -7.8951 0.0000 C 0 0 8.4227 -8.6096 0.0000 C 0 0 8.8387 -9.3270 0.0000 C 0 0 9.6616 -9.3249 0.0000 C 0 0 10.0764 -10.0380 0.0000 N 0 0 20 21 1 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 31 32 1 0 12 13 2 0 3 6 2 0 29 30 1 0 13 14 1 0 6 7 1 0 14 15 2 0 28 29 2 0 30 31 2 0 32 28 1 0 1 28 1 0 1 2 2 0 31 33 1 0 15 16 1 0 33 34 2 0 7 8 2 0 34 35 1 0 16 17 2 0 35 36 2 0 17 12 1 0 35 37 1 0 5 4 2 0 37 38 1 0 14 18 1 0 38 39 2 0 8 9 1 0 39 40 1 0 15 19 1 0 40 41 2 0 4 1 1 0 41 42 1 0 19 20 1 0 42 43 2 0 43 38 1 0 9 10 2 0 43 44 1 0 M END > 7.58502665202918 > 8.06048074738138 $$$$ SciTegic03151118422D 25 26 0 0 0 0 999 V2000 7.4282 6.0000 0.0000 C 0 0 8.2942 3.5000 0.0000 C 0 0 6.5622 6.5000 0.0000 C 0 0 8.2942 4.5000 0.0000 C 0 0 0.5000 3.0000 0.0000 C 0 0 0.5000 2.0000 0.0000 C 0 0 1.3660 3.5000 0.0000 C 0 0 2.2321 2.0000 0.0000 C 0 0 4.8301 4.5000 0.0000 C 0 0 6.5622 3.5000 0.0000 C 0 0 4.8301 1.5000 0.0000 C 0 0 1.3660 1.5000 0.0000 C 0 0 2.2321 3.0000 0.0000 C 0 0 4.8301 3.5000 0.0000 C 0 0 5.6962 3.0000 0.0000 C 0 0 5.6962 5.0000 0.0000 C 0 0 6.5622 4.5000 0.0000 C 0 0 3.9641 3.0000 0.0000 C 0 0 1.3660 0.5000 0.0000 Br 0 0 5.6962 2.0000 0.0000 N 0 0 3.9641 2.0000 0.0000 N 0 0 3.0981 3.5000 0.0000 N 0 0 5.6962 6.0000 0.0000 O 0 0 7.4282 5.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 3 1 0 2 4 1 0 3 23 1 0 4 24 1 0 5 6 2 0 5 7 1 0 6 12 1 0 7 13 2 0 8 12 2 0 8 13 1 0 9 14 2 0 9 16 1 0 10 15 2 0 10 17 1 0 11 20 2 0 11 21 1 0 12 19 1 0 13 22 1 0 14 15 1 0 14 18 1 0 15 20 1 0 16 17 2 0 16 23 1 0 17 24 1 0 18 21 2 0 18 22 1 0 M END > 9.38721614328026 > 6.6675615400844 $$$$ SciTegic01161211222D 26 27 0 0 0 0 999 V2000 3.1667 -3.0167 0.0000 C 0 0 3.1917 -0.5167 0.0000 C 0 0 2.4417 -2.5917 0.0000 C 0 0 5.3292 0.7250 0.0000 C 0 0 2.4875 -0.1042 0.0000 C 0 0 2.4875 0.7250 0.0000 C 0 0 5.3292 -0.9292 0.0000 N 0 0 6.7750 1.5625 0.0000 N 0 0 3.9000 0.7250 0.0000 C 0 0 5.3292 -0.1042 0.0000 C 0 0 6.0625 1.1458 0.0000 C 0 0 4.6125 1.1458 0.0000 C 0 0 3.8917 -1.7542 0.0000 S 0 0 3.8917 -2.6000 0.0000 C 0 0 3.9000 -0.1042 0.0000 C 0 0 3.1917 1.1458 0.0000 C 0 0 3.1917 -1.3417 0.0000 C 0 0 2.4417 -1.7542 0.0000 O 0 0 1.7167 -3.0042 0.0000 O 0 0 1.7792 -0.5292 0.0000 O 0 0 1.7792 1.1458 0.0000 O 0 0 3.1667 -3.8417 0.0000 C 0 0 4.6125 -3.0167 0.0000 C 0 0 1.0750 0.7375 0.0000 C 0 0 3.8917 -4.2667 0.0000 C 0 0 4.6125 -3.8417 0.0000 C 0 0 2 17 1 0 3 1 1 0 4 12 2 0 5 2 1 0 6 5 2 0 7 10 3 0 8 11 3 0 9 15 1 0 10 4 1 0 11 4 1 0 12 9 1 0 13 14 1 0 14 1 2 0 15 2 2 0 16 9 2 0 17 13 1 0 18 3 1 0 19 3 2 0 20 5 1 0 21 6 1 0 22 1 1 0 23 14 1 0 24 21 1 0 25 22 2 0 26 25 1 0 26 23 2 0 6 16 1 0 M END > 5.1 > 5 $$$$ 08180812472D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 -2.0365 -27.5184 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6056 -28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6087 -27.5144 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3268 -27.1056 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3248 -28.7589 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0375 -28.3491 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6473 -28.8998 0.0000 N 0 0 3 0 0 0 0 0 0 -2.3120 -29.6507 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4945 -29.5634 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4723 -28.8989 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8839 -28.1839 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4670 -27.4718 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8780 -26.7574 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7038 -26.7559 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1170 -27.4749 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7037 -28.1865 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9420 -27.4769 0.0000 F 0 0 0 0 0 0 0 0 0 0.1037 -27.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0.8203 -27.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0.8217 -28.3310 0.0000 N 0 0 0 0 0 0 0 0 0 1.5374 -28.7399 0.0000 C 0 0 0 0 0 0 0 0 0 2.2508 -28.3238 0.0000 N 0 0 0 0 0 0 0 0 0 2.2440 -27.4946 0.0000 C 0 0 0 0 0 0 0 0 0 1.5278 -27.0894 0.0000 C 0 0 0 0 0 0 0 0 0 2.9549 -27.0760 0.0000 N 0 0 0 0 0 0 0 0 0 1.5201 -26.2645 0.0000 C 0 0 0 0 0 0 0 0 0 2.2307 -25.8452 0.0000 N 0 0 0 0 0 0 0 0 0 2.2229 -25.0202 0.0000 O 0 0 0 0 0 0 0 0 0 2.9335 -24.6011 0.0000 C 0 0 0 0 0 0 0 0 0 3.6518 -25.0069 0.0000 C 0 0 3 0 0 0 0 0 0 4.3624 -24.5877 0.0000 C 0 0 0 0 0 0 0 0 0 3.6595 -25.8318 0.0000 C 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 6 7 1 0 0 0 15 17 1 0 0 0 7 8 1 0 0 0 3 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 4 1 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 5 2 2 0 0 0 23 25 1 0 0 0 11 12 2 0 0 0 24 26 1 0 0 0 1 6 2 0 0 0 26 27 2 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 14 15 1 0 0 0 30 32 1 0 0 0 M END > 7.49485002168009 > 6.7619538968712 $$$$ CDK 9/16/09,9:55 42 47 0 0 0 0 0 0 0 0999 V2000 -2.8289 -2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -2.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 -1.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9366 -0.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3387 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -2.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -1.2324 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 -1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.7234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 -1.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -0.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 -0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0246 0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -0.2536 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5933 2.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8720 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3110 0.9878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5244 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2720 0.0462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3547 -0.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6807 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 15 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 6 11 3 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 12 13 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 24 28 1 0 0 0 0 13 16 1 0 0 0 0 25 29 1 0 0 0 0 15 14 1 0 0 0 0 29 30 1 0 0 0 0 14 12 1 0 0 0 0 30 31 1 0 0 0 0 5 7 1 6 0 0 0 31 32 2 0 0 0 0 2 3 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 33 34 2 0 0 0 0 7 8 1 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 3 4 1 0 0 0 0 33 37 1 0 0 0 0 9 38 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 7.20065945054642 > 7.69897000433602 $$$$ CDK 9/16/09,10:0 31 35 0 0 0 0 0 0 0 0999 V2000 0.2092 -16.0411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -16.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -17.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 -15.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 -14.8033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -14.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -13.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 -13.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -13.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -14.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -14.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 -13.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -13.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 -13.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 -12.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -11.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 -12.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -13.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 -13.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 -13.6105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -14.8252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -16.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -16.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -17.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -16.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -15.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -16.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 -17.1115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -16.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -16.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -15.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 23 2 0 0 0 0 14 15 2 0 0 0 0 6 7 2 0 0 0 0 15 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 M END > 6.93930215964639 > 6.69250396208679 $$$$ SciTegic01161211233D 41 46 0 0 0 0 999 V2000 3.9581 -19.7985 0.0000 N 0 0 4.6745 -19.3852 0.0000 C 0 0 4.6716 -18.5547 0.0000 N 0 0 3.9563 -18.1455 0.0000 C 0 0 3.2432 -19.3857 0.0000 C 0 0 3.2445 -18.5568 0.0000 C 0 0 2.4565 -18.2994 0.0000 S 0 0 1.9682 -18.9693 0.0000 C 0 0 2.4545 -19.6406 0.0000 C 0 0 3.9544 -17.3205 0.0000 N 0 0 1.1432 -18.9681 0.0000 C 0 0 0.3167 -18.9625 0.0000 C 0 0 -0.5083 -18.9569 0.0000 C 0 0 2 0 0 0 -0.9901 -18.2816 0.0000 C 0 0 -1.7764 -18.5312 0.0000 C 0 0 2 0 0 0 -1.7820 -19.3563 0.0000 C 0 0 -0.9991 -19.6164 0.0000 N 0 0 -2.4872 -18.1125 0.0000 O 0 0 -2.4803 -17.2875 0.0000 C 0 0 -3.1913 -16.8690 0.0000 N 0 0 -1.7624 -16.8810 0.0000 O 0 0 -3.1828 -16.0422 0.0000 C 0 0 -3.8897 -15.6239 0.0000 C 0 0 -4.6100 -16.0268 0.0000 O 0 0 -4.6189 -16.8528 0.0000 C 0 0 -3.9075 -17.2757 0.0000 C 0 0 4.6680 -16.9065 0.0000 C 0 0 5.3803 -17.3204 0.0000 C 0 0 6.0934 -16.9070 0.0000 N 0 0 6.0920 -16.0811 0.0000 C 0 0 5.3716 -15.6703 0.0000 C 0 0 4.6615 -16.0861 0.0000 C 0 0 6.8050 -15.6661 0.0000 O 0 0 7.5209 -16.0761 0.0000 C 0 0 8.2277 -14.8375 0.0000 C 0 0 8.2339 -15.6610 0.0000 C 0 0 8.9491 -16.0656 0.0000 C 0 0 9.6585 -15.6478 0.0000 C 0 0 9.6483 -14.8212 0.0000 C 0 0 8.9326 -14.4203 0.0000 C 0 0 10.3773 -16.0528 0.0000 F 0 0 9 5 1 0 20 19 1 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 13 14 1 0 28 29 1 0 2 3 1 0 29 30 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 6 7 1 0 30 33 1 0 14 15 1 0 33 34 1 0 34 36 1 0 15 16 1 0 16 17 1 0 35 36 2 0 17 13 1 0 36 37 1 0 7 8 1 0 37 38 2 0 15 18 1 6 38 39 1 0 8 9 2 0 39 40 2 0 40 35 1 0 18 19 1 0 38 41 1 0 M END > 5.58502665202918 > 6.34678748622466 $$$$ CDK 6/4/10,11:42 16 17 0 0 0 0 0 0 0 0999 V2000 10.6430 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6418 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3566 1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0729 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0700 2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3548 2.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7879 1.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5017 1.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2168 1.0931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9306 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7096 1.2465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.1976 1.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7160 2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9304 2.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9746 3.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9285 2.7411 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 M END > 5.76447155309245 > 5.61439372640169 $$$$ SciTegic01161211233D 27 31 0 0 0 0 999 V2000 15.5028 -18.6118 0.0000 C 0 0 15.5017 -19.4412 0.0000 C 0 0 16.2183 -19.8551 0.0000 C 0 0 16.9364 -19.4407 0.0000 C 0 0 16.9336 -18.6082 0.0000 C 0 0 16.2165 -18.1981 0.0000 C 0 0 17.6482 -18.1920 0.0000 C 0 0 18.4088 -18.5248 0.0000 N 0 0 17.7354 -17.3686 0.0000 S 0 0 18.5436 -17.1934 0.0000 C 0 0 18.9574 -17.9069 0.0000 C 0 0 19.7776 -17.9052 0.0000 C 0 0 20.1902 -17.1918 0.0000 C 0 0 19.7764 -16.4784 0.0000 C 0 0 18.9500 -16.4784 0.0000 C 0 0 14.7852 -19.8541 0.0000 N 0 0 14.0692 -19.4401 0.0000 C 0 0 14.0703 -18.6132 0.0000 N 0 0 13.3553 -18.1992 0.0000 C 0 0 12.6378 -18.6122 0.0000 N 0 0 16.2140 -17.3711 0.0000 O 0 0 16.9290 -16.9554 0.0000 C 0 0 13.3554 -19.8537 0.0000 C 0 0 12.6404 -19.4443 0.0000 C 0 0 12.0300 -19.9978 0.0000 N 0 0 12.3678 -20.7494 0.0000 C 0 0 13.1869 -20.6602 0.0000 C 0 0 5 7 1 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 8 2 0 2 16 1 0 3 4 2 0 16 17 1 0 17 18 2 0 8 11 1 0 18 19 1 0 10 9 1 0 19 20 2 0 20 24 1 0 23 17 1 0 9 7 1 0 6 21 1 0 10 11 2 0 21 22 1 0 23 24 2 0 4 5 1 0 2 3 1 0 5 6 2 0 6 1 1 0 1 2 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 23 1 0 M END > 6.14266750356873 > 5.79588001734407 $$$$ 11280715502D 1 1.00000 0.00000 0 31 33 0 0 0 999 V2000 11.4694 -20.6500 0.0000 C 0 0 0 0 0 0 0 0 0 11.4682 -21.4773 0.0000 C 0 0 0 0 0 0 0 0 0 12.1831 -21.8902 0.0000 C 0 0 0 0 0 0 0 0 0 12.1813 -20.2372 0.0000 C 0 0 0 0 0 0 0 0 0 12.8966 -20.6463 0.0000 C 0 0 0 0 0 0 0 0 0 12.8974 -21.4732 0.0000 C 0 0 0 0 0 0 0 0 0 13.6127 -21.8841 0.0000 N 0 0 0 0 0 0 0 0 0 14.3277 -21.4694 0.0000 C 0 0 0 0 0 0 0 0 0 14.3230 -20.6394 0.0000 N 0 0 0 0 0 0 0 0 0 13.6071 -20.2322 0.0000 C 0 0 0 0 0 0 0 0 0 13.6027 -19.4072 0.0000 N 0 0 0 0 0 0 0 0 0 14.3150 -18.9909 0.0000 C 0 0 0 0 0 0 0 0 0 15.0306 -19.4051 0.0000 C 0 0 0 0 0 0 0 0 0 15.7424 -18.9895 0.0000 C 0 0 0 0 0 0 0 0 0 15.7385 -18.1636 0.0000 C 0 0 0 0 0 0 0 0 0 15.0168 -17.7551 0.0000 C 0 0 0 0 0 0 0 0 0 14.3080 -18.1731 0.0000 C 0 0 0 0 0 0 0 0 0 10.7548 -20.2376 0.0000 N 0 0 0 0 0 0 0 0 0 10.0405 -20.6503 0.0000 C 0 0 0 0 0 0 0 0 0 9.3259 -20.2380 0.0000 C 0 0 0 0 0 0 0 0 0 10.0407 -21.4753 0.0000 O 0 0 0 0 0 0 0 0 0 8.6083 -19.8250 0.0000 C 0 0 0 0 0 0 0 0 0 15.0095 -16.9301 0.0000 Cl 0 0 0 0 0 0 0 0 0 16.4502 -17.7464 0.0000 F 0 0 0 0 0 0 0 0 0 7.8933 -19.4135 0.0000 C 0 0 0 0 0 0 0 0 0 7.8922 -18.5885 0.0000 C 0 0 0 0 0 0 0 0 0 7.1771 -18.1770 0.0000 N 0 0 3 0 0 0 0 0 0 7.1760 -17.3520 0.0000 C 0 0 0 0 0 0 0 0 0 6.4610 -16.9404 0.0000 C 0 0 0 0 0 0 0 0 0 6.4632 -18.5904 0.0000 C 0 0 0 0 0 0 0 0 0 5.7482 -18.1789 0.0000 C 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 3 6 2 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 27 30 1 0 0 0 6 7 1 0 0 0 30 31 1 0 0 0 M END > 8.74472749489669 > 8.58502665202918 $$$$ 11280715222D 1 1.00000 0.00000 0 25 26 0 0 0 999 V2000 1.4750 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6708 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 1.4750 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3833 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3833 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0417 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 1.4750 -2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0.0417 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6708 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6708 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0.0417 -3.1875 0.0000 S 0 0 0 0 0 0 0 0 0 2.9042 -0.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0.0417 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0958 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0208 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7208 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0500 -6.4792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0958 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2 10 2 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 8 3 1 0 0 0 9 5 3 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 2 1 0 0 0 13 4 2 0 0 0 14 12 1 0 0 0 15 4 1 0 0 0 16 14 1 0 0 0 17 6 1 0 0 0 18 7 1 0 0 0 19 22 2 0 0 0 20 16 1 0 0 0 21 16 2 0 0 0 22 21 1 0 0 0 23 20 2 0 0 0 24 19 1 0 0 0 25 18 1 0 0 0 2 6 1 0 0 0 23 19 1 0 0 0 M END > 5.79588001734407 > 5.79588001734407 $$$$ 08180812472D 1 1.00000 0.00000 0 29 32 0 0 0 999 V2000 0.8923 -22.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0.8910 -23.5269 0.0000 N 0 0 0 0 0 0 0 0 0 1.6041 -23.9398 0.0000 C 0 0 0 0 0 0 0 0 0 2.3235 -23.5264 0.0000 N 0 0 0 0 0 0 0 0 0 2.3203 -22.6952 0.0000 C 0 0 0 0 0 0 0 0 0 1.6021 -22.2863 0.0000 C 0 0 0 0 0 0 0 0 0 3.0328 -22.2790 0.0000 N 0 0 0 0 0 0 0 0 0 1.5981 -21.4612 0.0000 C 0 0 0 0 0 0 0 0 0 2.3108 -21.0454 0.0000 N 0 0 0 0 0 0 0 0 0 2.3070 -20.2203 0.0000 O 0 0 0 0 0 0 0 0 0 3.0196 -19.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0.1773 -22.2872 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5369 -22.7004 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2506 -22.2864 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2441 -23.9366 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 -23.5218 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9640 -23.5248 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9685 -22.7010 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7533 -22.4507 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2340 -23.1197 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7461 -23.7836 0.0000 N 0 0 3 0 0 0 0 0 0 -3.1641 -24.4962 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9890 -24.4908 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3929 -23.7720 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2172 -23.7663 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6353 -24.4786 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2231 -25.1983 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4001 -25.2005 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6247 -23.0489 0.0000 Cl 0 0 0 0 0 0 0 0 0 14 18 1 0 0 0 5 7 1 0 0 0 17 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 13 1 0 0 0 17 18 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 4 5 1 0 0 0 9 10 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 17 1 0 0 0 2 3 1 0 0 0 21 22 1 0 0 0 10 11 1 0 0 0 22 23 1 0 0 0 5 6 2 0 0 0 23 24 2 0 0 0 1 12 1 0 0 0 24 25 1 0 0 0 6 1 1 0 0 0 25 26 2 0 0 0 12 13 1 0 0 0 26 27 1 0 0 0 1 2 2 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 13 14 2 0 0 0 25 29 1 0 0 0 M END > 7.63827216398241 > 7.52287874528034 $$$$ 11280715422D 1 1.00000 0.00000 0 44 48 0 0 0 999 V2000 -0.9500 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3458 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9500 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.2667 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5625 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1708 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3375 -1.7750 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5625 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3458 0.3458 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7833 -0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0.8792 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1708 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3958 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.2667 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0000 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6125 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 4.5042 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.8500 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3958 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 4.6542 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 4.1250 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3292 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 0.3583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.2500 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8333 -0.7167 0.0000 N 0 0 3 0 0 0 0 0 0 -2.7875 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 3.4667 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2208 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 5.0292 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4375 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8333 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 5.3167 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7875 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3958 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7000 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 5.8375 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 27 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 25 14 2 0 0 0 26 28 1 0 0 0 27 31 2 0 0 0 28 35 2 0 0 0 29 32 1 0 0 0 30 15 1 0 0 0 31 18 1 0 0 0 32 22 1 0 0 0 33 36 1 0 0 0 34 12 1 0 0 0 35 29 1 0 0 0 36 21 1 0 0 0 37 23 2 0 0 0 38 33 1 0 0 0 39 33 1 0 0 0 40 26 2 0 0 0 41 34 1 0 0 0 42 41 1 0 0 0 43 37 1 0 0 0 44 40 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 26 23 1 0 0 0 44 43 2 0 0 0 M END > 7.82390874094432 > 7.74472749489669 $$$$ CDK 6/4/10,11:42 16 17 0 0 0 0 0 0 0 0999 V2000 -4.2806 2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 1.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 0.9759 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 2.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 2.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 3.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 2.4707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 M END > 5.66154350639539 > 5.41005039867429 $$$$ SciTegic01161211233D 40 45 0 0 0 0 999 V2000 3.5956 -1.1235 0.0000 N 0 0 4.3120 -0.7102 0.0000 C 0 0 4.3091 0.1203 0.0000 N 0 0 3.5938 0.5295 0.0000 C 0 0 2.8807 -0.7107 0.0000 C 0 0 2.8820 0.1182 0.0000 C 0 0 2.0940 0.3756 0.0000 S 0 0 1.6057 -0.2943 0.0000 C 0 0 2.0920 -0.9656 0.0000 C 0 0 3.5919 1.3545 0.0000 N 0 0 0.7807 -0.2931 0.0000 C 0 0 -0.0458 -0.2875 0.0000 C 0 0 -0.8708 -0.2819 0.0000 C 0 0 2 0 0 0 -1.3526 0.3934 0.0000 C 0 0 -2.1389 0.1438 0.0000 C 0 0 2 0 0 0 -2.1445 -0.6813 0.0000 C 0 0 -1.3616 -0.9414 0.0000 N 0 0 -2.8497 0.5625 0.0000 O 0 0 -2.8428 1.3875 0.0000 C 0 0 -3.5538 1.8060 0.0000 N 0 0 -2.1249 1.7940 0.0000 O 0 0 -3.5453 2.6328 0.0000 C 0 0 -4.2522 3.0511 0.0000 C 0 0 -4.9725 2.6482 0.0000 O 0 0 -4.9814 1.8222 0.0000 C 0 0 -4.2700 1.3993 0.0000 C 0 0 4.3055 1.7685 0.0000 C 0 0 5.0178 1.3546 0.0000 C 0 0 5.7309 1.7680 0.0000 C 0 0 5.7295 2.5939 0.0000 C 0 0 5.0091 3.0047 0.0000 C 0 0 4.2990 2.5889 0.0000 C 0 0 6.4460 1.3568 0.0000 Cl 0 0 6.4425 3.0089 0.0000 O 0 0 7.1584 2.5989 0.0000 C 0 0 7.1585 1.7739 0.0000 C 0 0 7.8735 1.3640 0.0000 C 0 0 8.5875 1.7791 0.0000 C 0 0 8.5820 2.6083 0.0000 C 0 0 7.8663 3.0145 0.0000 N 0 0 18 19 1 0 9 5 1 0 20 19 1 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 13 14 1 0 28 29 1 0 2 3 1 0 29 30 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 6 7 1 0 29 33 1 0 14 15 1 0 30 34 1 0 15 16 1 0 34 35 1 0 16 17 1 0 35 36 2 0 17 13 1 0 36 37 1 0 7 8 1 0 37 38 2 0 15 18 1 6 38 39 1 0 8 9 2 0 39 40 2 0 40 35 1 0 M END > 6.72124639904717 > 7.22184874961636 $$$$ 11280715192D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 5.6417 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 7.7792 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.2125 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.0542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4917 -6.9542 0.0000 O 0 0 0 0 0 0 0 0 0 7.7500 -1.9917 0.0000 F 0 0 0 0 0 0 0 0 0 8.4792 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 11 1 0 0 0 18 12 1 0 0 0 19 16 1 0 0 0 20 21 1 0 0 0 21 14 2 0 0 0 22 20 2 0 0 0 23 18 1 0 0 0 24 17 1 0 0 0 7 12 1 0 0 0 13 4 1 0 0 0 22 16 1 0 0 0 M END > 6.13076828026902 > 6.13076828026902 $$$$ 11280715512D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 -4.9806 -10.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9818 -11.3023 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2669 -11.7152 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5505 -11.3019 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5534 -10.4713 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2687 -10.0622 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8354 -11.7132 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6966 -11.7143 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1216 -11.2996 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4064 -11.7110 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4098 -12.5344 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6955 -12.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0.0193 -12.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0.0153 -11.7028 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6995 -11.2952 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1249 -12.9459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7349 -12.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0.7373 -13.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0.0225 -14.1799 0.0000 N 0 0 0 0 0 0 0 0 0 0.0245 -15.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.7407 -15.4154 0.0000 N 0 0 0 0 0 0 0 0 0 1.4508 -14.1735 0.0000 C 0 0 0 0 0 0 0 0 0 1.4557 -14.9940 0.0000 C 0 0 0 0 0 0 0 0 0 2.1628 -13.7567 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 -13.3375 0.0000 C 0 0 0 0 0 0 0 0 0 3.5875 -12.9208 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -13.3325 0.0000 C 0 0 0 0 0 0 0 0 0 5.0162 -12.9165 0.0000 C 0 0 0 0 0 0 0 0 0 5.0120 -12.0903 0.0000 C 0 0 0 0 0 0 0 0 0 4.2899 -11.6817 0.0000 C 0 0 0 0 0 0 0 0 0 3.5808 -12.1001 0.0000 C 0 0 0 0 0 0 0 0 0 2.8628 -11.6939 0.0000 N 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 2 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 15 10 1 0 0 0 31 32 1 0 0 0 M END > 7.20065945054642 > 7.04095860767891 $$$$ 11280715502D 1 1.00000 0.00000 0 23 25 0 0 0 999 V2000 10.7152 -26.7708 0.0000 C 0 0 0 0 0 0 0 0 0 10.7141 -27.5982 0.0000 N 0 0 0 0 0 0 0 0 0 11.4289 -28.0110 0.0000 C 0 0 0 0 0 0 0 0 0 11.4271 -26.3580 0.0000 C 0 0 0 0 0 0 0 0 0 12.1425 -26.7672 0.0000 C 0 0 0 0 0 0 0 0 0 12.1432 -27.5940 0.0000 C 0 0 0 0 0 0 0 0 0 12.8585 -28.0050 0.0000 N 0 0 0 0 0 0 0 0 0 13.5736 -27.5902 0.0000 C 0 0 0 0 0 0 0 0 0 13.5688 -26.7602 0.0000 N 0 0 0 0 0 0 0 0 0 12.8529 -26.3530 0.0000 C 0 0 0 0 0 0 0 0 0 12.8485 -25.5280 0.0000 N 0 0 0 0 0 0 0 0 0 13.5608 -25.1117 0.0000 C 0 0 0 0 0 0 0 0 0 14.2765 -25.5259 0.0000 C 0 0 0 0 0 0 0 0 0 14.9882 -25.1103 0.0000 C 0 0 0 0 0 0 0 0 0 14.9843 -24.2845 0.0000 C 0 0 0 0 0 0 0 0 0 14.2626 -23.8759 0.0000 C 0 0 0 0 0 0 0 0 0 13.5538 -24.2939 0.0000 C 0 0 0 0 0 0 0 0 0 10.0007 -26.3585 0.0000 N 0 0 0 0 0 0 0 0 0 9.2863 -26.7711 0.0000 C 0 0 0 0 0 0 0 0 0 8.5717 -26.3588 0.0000 C 0 0 0 0 0 0 0 0 0 9.2865 -27.5961 0.0000 O 0 0 0 0 0 0 0 0 0 7.8542 -25.9458 0.0000 C 0 0 0 0 0 0 0 0 0 14.2554 -23.0510 0.0000 Br 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 2 3 2 0 0 0 11 12 1 0 0 0 5 6 1 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 1 2 1 0 0 0 15 16 1 0 0 0 7 8 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 4 1 0 0 0 1 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 4 1 2 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 19 21 2 0 0 0 10 5 2 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 M END > 9.22184874961636 > 8.61978875828839 $$$$ 11280715422D 1 1.00000 0.00000 0 38 41 0 0 0 999 V2000 -0.4500 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4500 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.2250 -1.8792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1333 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4833 -0.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0.2167 0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 1.5667 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1583 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8208 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5083 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1583 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0.8875 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 2.2250 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -0.7167 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4833 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 3.5417 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 4.2792 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1750 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5167 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4833 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 5.5875 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 5.1625 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 5.7500 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 9 1 0 0 0 15 7 2 0 0 0 16 14 1 0 0 0 17 16 2 0 0 0 18 14 2 0 0 0 19 10 1 0 0 0 20 21 1 0 0 0 21 28 2 0 0 0 22 30 1 0 0 0 23 12 1 0 0 0 24 20 1 0 0 0 25 19 1 0 0 0 26 19 2 0 0 0 27 25 2 0 0 0 28 26 1 0 0 0 29 24 1 0 0 0 30 17 1 0 0 0 31 22 1 0 0 0 32 22 1 0 0 0 33 23 1 0 0 0 34 29 2 0 0 0 35 29 1 0 0 0 36 34 1 0 0 0 37 35 2 0 0 0 38 37 1 0 0 0 12 8 1 0 0 0 15 4 1 0 0 0 21 27 1 0 0 0 38 36 2 0 0 0 M END > 6.73282827159699 > 6.44009337496389 $$$$ SciTegic01161211242D 40 45 0 0 0 0 999 V2000 -4.8254 -5.7588 0.0000 N 0 0 1.5619 -2.7038 0.0000 N 0 0 2.2534 -2.2614 0.0000 C 0 0 2.2134 -1.4373 0.0000 N 0 0 1.4819 -1.0556 0.0000 C 0 0 0.8309 -2.3304 0.0000 C 0 0 0.7907 -1.5017 0.0000 C 0 0 -0.0098 -1.2839 0.0000 C 0 0 -0.4644 -1.9780 0.0000 C 0 0 0.0552 -2.6246 0.0000 N 0 0 1.4439 -0.2314 0.0000 N 0 0 2.1386 0.2136 0.0000 C 0 0 2.8695 -0.1679 0.0000 C 0 0 2.7883 1.4802 0.0000 C 0 0 2.0971 1.0337 0.0000 C 0 0 3.5261 1.1015 0.0000 C 0 0 3.5634 0.2782 0.0000 C 0 0 4.3579 0.0593 0.0000 C 0 0 4.8117 0.7473 0.0000 N 0 0 4.2976 1.3913 0.0000 N 0 0 4.5168 2.1867 0.0000 C 0 0 5.3152 2.3946 0.0000 C 0 0 5.8948 1.8037 0.0000 C 0 0 6.6926 2.0110 0.0000 C 0 0 6.9125 2.8071 0.0000 C 0 0 6.3283 3.3959 0.0000 C 0 0 5.5327 3.1854 0.0000 C 0 0 -1.2886 -2.0180 0.0000 N 0 0 -1.6659 -2.7516 0.0000 C 0 0 -2.4901 -2.7916 0.0000 O 0 0 -1.2193 -3.4454 0.0000 O 0 0 -0.3025 -0.5124 0.0000 C 0 0 0.2192 0.1267 0.0000 C 0 0 -2.8675 -3.5254 0.0000 C 0 0 -3.6916 -3.5654 0.0000 C 0 0 -4.0690 -4.2991 0.0000 C 0 0 -4.8904 -4.3342 0.0000 C 0 0 -5.2679 -5.0638 0.0000 C 0 0 -3.9995 -5.7220 0.0000 C 0 0 -3.6176 -4.9876 0.0000 C 0 0 18 19 2 0 19 20 1 0 20 16 1 0 10 6 1 0 20 21 1 0 4 5 2 0 21 22 1 0 5 11 1 0 22 23 2 0 6 7 1 0 23 24 1 0 11 12 1 0 24 25 2 0 25 26 1 0 12 13 2 0 26 27 2 0 27 22 1 0 13 17 1 0 9 28 1 0 7 5 1 0 28 29 1 0 16 14 1 0 29 30 1 0 6 2 1 0 29 31 2 0 14 15 2 0 8 32 1 0 15 12 1 0 32 33 1 0 16 17 2 0 30 34 1 0 2 3 2 0 34 35 1 0 3 4 1 0 36 35 1 0 36 37 1 0 7 8 2 0 8 9 1 0 9 10 2 0 17 18 1 0 36 40 1 0 37 38 1 0 38 1 1 0 1 39 1 0 39 40 1 0 M END > 7.35654732351381 > 7.43179827593301 $$$$ CDK 6/4/10,11:42 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4680 -14.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8541 -15.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -16.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -16.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 -15.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -14.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -15.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -14.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -14.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -14.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 -15.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -15.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -14.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 -13.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 -13.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -14.5715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -15.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -15.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 -14.4954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -13.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 -13.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -13.0680 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -15.5912 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 16 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 2 23 1 0 0 0 0 M END > 5.76447155309245 > 5.41005039867429 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 0 0 999 V2000 9.2790 -19.8046 0.0000 C 0 0 0 0 0 0 0 0 0 9.2166 -18.4687 0.0000 C 0 0 0 0 0 0 0 0 0 8.7626 -19.1593 0.0000 C 0 0 0 0 0 0 0 0 0 10.0138 -18.6873 0.0000 C 0 0 0 0 0 0 0 0 0 10.0509 -19.5139 0.0000 N 0 0 3 0 0 0 0 0 0 10.7842 -19.8933 0.0000 N 0 0 0 0 0 0 0 0 0 11.4810 -19.4472 0.0000 C 0 0 0 0 0 0 0 0 0 11.4396 -18.6175 0.0000 N 0 0 0 0 0 0 0 0 0 10.7059 -18.2419 0.0000 C 0 0 0 0 0 0 0 0 0 8.9253 -17.6968 0.0000 C 0 0 0 0 0 0 0 0 0 10.6652 -17.4178 0.0000 N 0 0 0 0 0 0 0 0 0 11.3584 -16.9706 0.0000 C 0 0 0 0 0 0 0 0 0 12.0931 -17.3517 0.0000 C 0 0 0 0 0 0 0 0 0 12.0067 -15.7039 0.0000 C 0 0 0 0 0 0 0 0 0 11.3169 -16.1526 0.0000 C 0 0 0 0 0 0 0 0 0 12.7474 -16.0809 0.0000 C 0 0 0 0 0 0 0 0 0 12.7828 -16.9024 0.0000 C 0 0 0 0 0 0 0 0 0 13.5751 -17.1226 0.0000 C 0 0 0 0 0 0 0 0 0 14.0294 -16.4371 0.0000 N 0 0 0 0 0 0 0 0 0 13.5177 -15.7933 0.0000 N 0 0 3 0 0 0 0 0 0 13.7386 -14.9985 0.0000 C 0 0 0 0 0 0 0 0 0 14.5375 -14.7923 0.0000 C 0 0 0 0 0 0 0 0 0 15.1138 -15.3819 0.0000 C 0 0 0 0 0 0 0 0 0 15.9119 -15.1763 0.0000 C 0 0 0 0 0 0 0 0 0 16.1335 -14.3807 0.0000 C 0 0 0 0 0 0 0 0 0 15.5507 -13.7908 0.0000 C 0 0 0 0 0 0 0 0 0 14.7547 -13.9994 0.0000 C 0 0 0 0 0 0 0 0 0 16.4897 -15.7653 0.0000 F 0 0 0 0 0 0 0 0 0 8.1113 -17.5632 0.0000 O 0 0 0 0 0 0 0 0 0 7.5884 -18.2014 0.0000 C 0 0 0 0 0 0 0 0 0 6.7743 -18.0676 0.0000 C 0 0 3 0 0 0 0 0 0 6.4861 -17.2984 0.0000 C 0 0 0 0 0 0 0 0 0 5.6760 -17.1633 0.0000 C 0 0 0 0 0 0 0 0 0 5.1496 -17.7991 0.0000 N 0 0 0 0 0 0 0 0 0 5.4394 -18.5725 0.0000 C 0 0 0 0 0 0 0 0 0 6.2555 -18.7103 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 M END > 6.88605664769316 > 6.92081875395237 $$$$ SciTegic01161211233D 45 51 0 0 0 0 999 V2000 8.7319 -2.9250 0.0000 N 0 0 8.7307 -3.7523 0.0000 C 0 0 9.4456 -4.1652 0.0000 N 0 0 9.4438 -2.5122 0.0000 C 0 0 10.1591 -2.9213 0.0000 C 0 0 10.1640 -3.7524 0.0000 C 0 0 10.9559 -4.0046 0.0000 N 0 0 11.4405 -3.3293 0.0000 N 0 0 10.9480 -2.6600 0.0000 C 0 0 9.4413 -1.6872 0.0000 N 0 0 11.1962 -1.8783 0.0000 C 0 0 12.0035 -1.7031 0.0000 C 0 0 10.8885 -0.4869 0.0000 C 0 0 10.6418 -1.2719 0.0000 C 0 0 11.2132 -4.7854 0.0000 C 0 0 2 0 0 0 10.6626 -5.4011 0.0000 C 0 0 10.9191 -6.1814 0.0000 C 0 0 11.7265 -6.3525 0.0000 C 0 0 2 0 0 0 12.2771 -5.7368 0.0000 C 0 0 12.0202 -4.9500 0.0000 C 0 0 11.9823 -7.1311 0.0000 N 0 0 11.4294 -7.7447 0.0000 C 0 0 11.6830 -8.5260 0.0000 C 0 0 12.4897 -8.7001 0.0000 N 0 0 13.0426 -8.0865 0.0000 C 0 0 12.7887 -7.2988 0.0000 C 0 0 11.6980 -0.3071 0.0000 C 0 0 12.2486 -0.9169 0.0000 C 0 0 12.9987 -0.5817 0.0000 N 0 0 12.9117 0.2353 0.0000 C 0 0 12.1079 0.4049 0.0000 N 0 0 13.5240 0.7882 0.0000 C 0 0 14.3090 0.5344 0.0000 C 0 0 14.4779 -0.2711 0.0000 C 0 0 15.2620 -0.5250 0.0000 C 0 0 15.8753 0.0281 0.0000 C 0 0 15.6991 0.8385 0.0000 C 0 0 14.9152 1.0886 0.0000 C 0 0 14.7385 1.8945 0.0000 O 0 0 15.3480 2.4505 0.0000 C 0 0 12.7433 -9.4852 0.0000 C 0 0 12.1902 -10.0973 0.0000 N 0 0 13.5500 -9.6581 0.0000 O 0 0 11.3835 -9.9244 0.0000 C 0 0 12.4438 -10.8824 0.0000 C 0 0 21 22 1 0 4 1 1 0 4 10 1 0 5 6 1 0 11 12 2 0 12 28 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 18 21 1 1 27 28 2 0 2 3 1 0 27 13 1 0 3 6 2 0 13 14 2 0 14 11 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 27 1 0 9 11 1 0 30 32 1 0 15 16 1 0 32 33 1 0 1 2 2 0 33 34 2 0 5 4 2 0 34 35 1 0 6 7 1 0 35 36 2 0 7 8 1 0 36 37 1 0 8 9 2 0 37 38 2 0 38 33 1 0 9 5 1 0 38 39 1 0 15 20 1 0 39 40 1 0 16 17 1 0 24 41 1 0 17 18 1 0 41 42 1 0 18 19 1 0 41 43 2 0 19 20 1 0 42 44 1 0 15 7 1 6 42 45 1 0 M END > 6.09258863922541 > 7.76955107862173 $$$$ SciTegic04151115542D 25 28 0 0 0 0 999 V2000 19.1843 -9.6532 0.0000 N 0 0 19.8998 -9.2404 0.0000 C 0 0 19.8969 -8.4109 0.0000 N 0 0 19.1825 -8.0023 0.0000 C 0 0 18.4703 -9.2408 0.0000 N 0 0 18.4670 -8.4130 0.0000 C 0 0 17.6793 -8.1602 0.0000 C 0 0 17.1946 -8.8321 0.0000 C 0 0 17.6841 -9.4998 0.0000 C 0 0 19.1818 -7.1783 0.0000 N 0 0 19.8950 -6.7657 0.0000 C 0 0 17.2760 -7.4417 0.0000 C 0 0 16.4504 -7.4366 0.0000 N 0 0 16.0433 -6.7174 0.0000 C 0 0 15.2214 -6.7104 0.0000 C 0 0 14.8004 -7.4209 0.0000 C 0 0 15.2075 -8.1401 0.0000 C 0 0 16.0357 -8.1489 0.0000 C 0 0 13.9765 -7.4127 0.0000 N 0 0 20.6062 -7.1775 0.0000 C 0 0 21.3190 -6.7656 0.0000 C 0 0 21.3188 -5.9407 0.0000 C 0 0 20.5999 -5.5295 0.0000 C 0 0 19.8900 -5.9437 0.0000 C 0 0 20.5963 -4.7056 0.0000 Br 0 0 7 12 1 0 5 1 1 0 12 13 1 0 13 14 1 0 2 3 1 0 3 4 2 0 6 7 2 0 7 8 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 9 2 0 16 19 1 0 9 5 1 0 11 20 2 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 11 1 0 1 2 2 0 23 25 1 0 M END > 8.22184874961636 > 8.39794000867204 $$$$ 08180812472D 1 1.00000 0.00000 0 31 34 0 0 0 999 V2000 10.4529 -27.4174 0.0000 C 0 0 0 0 0 0 0 0 0 11.8840 -28.2445 0.0000 C 0 0 0 0 0 0 0 0 0 11.8808 -27.4134 0.0000 C 0 0 0 0 0 0 0 0 0 11.1627 -27.0046 0.0000 C 0 0 0 0 0 0 0 0 0 11.1646 -28.6579 0.0000 C 0 0 0 0 0 0 0 0 0 10.4520 -28.2480 0.0000 C 0 0 0 0 0 0 0 0 0 9.8423 -28.7988 0.0000 N 0 0 3 0 0 0 0 0 0 10.1776 -29.5498 0.0000 N 0 0 0 0 0 0 0 0 0 10.9950 -29.4623 0.0000 C 0 0 0 0 0 0 0 0 0 9.0173 -28.7978 0.0000 C 0 0 0 0 0 0 0 0 0 8.6057 -28.0828 0.0000 C 0 0 0 0 0 0 0 0 0 9.0226 -27.3709 0.0000 C 0 0 0 0 0 0 0 0 0 8.6117 -26.6563 0.0000 C 0 0 0 0 0 0 0 0 0 7.7858 -26.6549 0.0000 C 0 0 0 0 0 0 0 0 0 7.3725 -27.3740 0.0000 C 0 0 0 0 0 0 0 0 0 7.7859 -28.0855 0.0000 C 0 0 0 0 0 0 0 0 0 6.5475 -27.3758 0.0000 F 0 0 0 0 0 0 0 0 0 12.5933 -26.9973 0.0000 N 0 0 0 0 0 0 0 0 0 13.3097 -27.4063 0.0000 C 0 0 0 0 0 0 0 0 0 13.3113 -28.2300 0.0000 N 0 0 0 0 0 0 0 0 0 14.0269 -28.6389 0.0000 C 0 0 0 0 0 0 0 0 0 14.7403 -28.2227 0.0000 N 0 0 0 0 0 0 0 0 0 14.7336 -27.3936 0.0000 C 0 0 0 0 0 0 0 0 0 14.0174 -26.9884 0.0000 C 0 0 0 0 0 0 0 0 0 15.4445 -26.9750 0.0000 N 0 0 0 0 0 0 0 0 0 14.0096 -26.1634 0.0000 C 0 0 0 0 0 0 0 0 0 14.7202 -25.7442 0.0000 N 0 0 0 0 0 0 0 0 0 14.7125 -24.9193 0.0000 O 0 0 0 0 0 0 0 0 0 15.4231 -24.5001 0.0000 C 0 0 3 0 0 0 0 0 0 16.1414 -24.9059 0.0000 C 0 0 0 0 0 0 0 0 0 15.4154 -23.6751 0.0000 C 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 6 7 1 0 0 0 15 17 1 0 0 0 7 8 1 0 0 0 3 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 4 1 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 5 2 2 0 0 0 23 25 1 0 0 0 11 12 2 0 0 0 24 26 1 0 0 0 1 6 2 0 0 0 26 27 2 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 M END > 7.85387196432176 > 7.60205999132796 $$$$ 11280715422D 1 1.00000 0.00000 0 38 40 0 0 0 999 V2000 -0.2000 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0.4500 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2000 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8583 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0.4542 -1.5917 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8583 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4417 0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1583 -0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 1.7542 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 0.3083 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8083 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4583 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2.3917 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1208 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8083 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 1.7292 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 0.6833 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.0875 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4208 -0.4625 0.0000 N 0 0 3 0 0 0 0 0 0 -2.1625 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 3.1042 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7708 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0667 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4208 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1625 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 3.6625 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 4.9375 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8083 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 14 1 0 0 0 20 23 1 0 0 0 21 19 2 0 0 0 22 14 2 0 0 0 23 25 2 0 0 0 24 15 1 0 0 0 25 18 1 0 0 0 26 29 1 0 0 0 27 12 1 0 0 0 28 20 1 0 0 0 29 21 1 0 0 0 30 26 1 0 0 0 31 26 1 0 0 0 32 27 1 0 0 0 33 28 1 0 0 0 34 33 1 0 0 0 35 36 1 0 0 0 36 34 1 0 0 0 37 32 1 0 0 0 38 35 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 20 15 2 0 0 0 M END > 6.04866248120408 > 5.83061950468805 $$$$ 08180812492D 1 1.00000 0.00000 0 34 37 0 1 0 999 V2000 -3.3639 -23.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3651 -24.2607 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6503 -24.6735 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6521 -23.0205 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9367 -23.4297 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9359 -24.2565 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2206 -24.6675 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5056 -24.2527 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5104 -23.4227 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2263 -23.0155 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2306 -22.1905 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5184 -21.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0.1937 -22.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0.9055 -21.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0.9015 -20.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0.1799 -20.5364 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5290 -20.9543 0.0000 C 0 0 0 0 0 0 0 0 0 1.6132 -20.5277 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6545 -22.1955 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3702 -21.7852 0.0000 C 0 0 1 0 0 0 0 0 0 -4.0835 -22.1998 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7992 -21.7894 0.0000 N 0 0 3 0 0 0 0 0 0 -4.0810 -23.0248 0.0000 O 0 0 0 0 0 0 0 0 0 2.3304 -20.9354 0.0000 C 0 0 0 0 0 0 0 0 0 3.0422 -20.5182 0.0000 C 0 0 0 0 0 0 0 0 0 3.7574 -20.9286 0.0000 N 0 0 0 0 0 0 0 0 0 4.4686 -20.5120 0.0000 C 0 0 0 0 0 0 0 0 0 4.4636 -19.6862 0.0000 C 0 0 0 0 0 0 0 0 0 3.7413 -19.2786 0.0000 C 0 0 0 0 0 0 0 0 0 3.0331 -19.6975 0.0000 C 0 0 0 0 0 0 0 0 0 1.6219 -22.1798 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.3727 -20.9602 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7988 -20.9656 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5094 -22.2072 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 4 2 0 0 0 15 18 1 0 0 0 8 9 1 0 0 0 4 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 20 21 1 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 10 11 1 0 0 0 18 24 1 0 0 0 2 3 1 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 2 0 0 0 27 28 2 0 0 0 3 6 2 0 0 0 28 29 1 0 0 0 13 14 1 0 0 0 29 30 2 0 0 0 30 25 1 0 0 0 6 7 1 0 0 0 14 31 1 0 0 0 14 15 2 0 0 0 20 32 1 1 0 0 22 33 1 0 0 0 1 2 2 0 0 0 15 16 1 0 0 0 22 34 1 0 0 0 M END > 7.65757731917779 > 9 $$$$ SciTegic04151115542D 27 30 0 0 0 0 999 V2000 13.1793 -16.4230 0.0000 N 0 0 13.8956 -16.0099 0.0000 C 0 0 13.8927 -15.1794 0.0000 N 0 0 13.1775 -14.7705 0.0000 C 0 0 12.4647 -16.0103 0.0000 N 0 0 12.4614 -15.1815 0.0000 C 0 0 11.6729 -14.9286 0.0000 C 0 0 11.1877 -15.6012 0.0000 C 0 0 11.6777 -16.2694 0.0000 C 0 0 13.1768 -13.9458 0.0000 N 0 0 13.8908 -13.5328 0.0000 C 0 0 14.6027 -13.9450 0.0000 C 0 0 14.5963 -12.2954 0.0000 C 0 0 13.8858 -12.7100 0.0000 C 0 0 15.3158 -12.7070 0.0000 C 0 0 15.3194 -13.5285 0.0000 C 0 0 11.2692 -14.2093 0.0000 C 0 0 10.4428 -14.2084 0.0000 O 0 0 10.0312 -13.4938 0.0000 C 0 0 9.2065 -13.4929 0.0000 C 0 0 2 0 0 0 7.9761 -12.7738 0.0000 C 0 0 7.5592 -13.4858 0.0000 C 0 0 8.7970 -14.2068 0.0000 C 0 0 16.0353 -13.9384 0.0000 C 0 0 16.7453 -14.3501 0.0000 C 0 0 8.7974 -12.7767 0.0000 O 0 0 7.9695 -14.2023 0.0000 N 0 0 5 1 1 0 15 13 1 0 2 3 1 0 13 14 2 0 14 11 1 0 15 16 2 0 3 4 2 0 6 7 2 0 7 17 1 0 7 8 1 0 17 18 1 0 8 9 2 0 18 19 1 0 9 5 1 0 20 19 1 6 20 26 1 0 4 6 1 0 4 10 1 0 5 6 1 0 10 11 1 0 1 2 2 0 20 23 1 0 26 21 1 0 21 22 1 0 22 27 1 0 27 23 1 0 11 12 2 0 16 24 1 0 12 16 1 0 24 25 3 0 M END > 6.17392519729917 > 7.69897000433602 $$$$ 02060813472D 1 1.00000 0.00000 0 36 41 0 0 0 999 V2000 12.6120 -10.1916 0.0000 C 0 0 0 0 0 0 0 0 0 12.6120 -8.8576 0.0000 C 0 0 0 0 0 0 0 0 0 12.1250 -9.5246 0.0000 C 0 0 0 0 0 0 0 0 0 12.3559 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 13.3936 -9.1137 0.0000 C 0 0 0 0 0 0 0 0 0 13.3936 -9.9355 0.0000 N 0 0 3 0 0 0 0 0 0 14.1108 -10.3504 0.0000 N 0 0 0 0 0 0 0 0 0 14.8239 -9.9355 0.0000 C 0 0 0 0 0 0 0 0 0 14.8239 -9.1137 0.0000 N 0 0 0 0 0 0 0 0 0 14.1108 -8.6987 0.0000 C 0 0 0 0 0 0 0 0 0 14.1108 -7.8769 0.0000 N 0 0 0 0 0 0 0 0 0 14.8239 -7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 15.5369 -7.8769 0.0000 C 0 0 0 0 0 0 0 0 0 15.5369 -6.2251 0.0000 C 0 0 0 0 0 0 0 0 0 14.8238 -6.6401 0.0000 C 0 0 0 0 0 0 0 0 0 16.2500 -6.6401 0.0000 C 0 0 0 0 0 0 0 0 0 16.2500 -7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 17.0357 -7.7179 0.0000 C 0 0 0 0 0 0 0 0 0 17.5185 -7.0510 0.0000 N 0 0 0 0 0 0 0 0 0 17.0357 -6.3840 0.0000 N 0 0 3 0 0 0 0 0 0 17.2876 -5.5983 0.0000 C 0 0 0 0 0 0 0 0 0 18.1023 -5.4699 0.0000 C 0 0 0 0 0 0 0 0 0 18.6244 -6.1097 0.0000 C 0 0 0 0 0 0 0 0 0 19.4392 -5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 19.7318 -5.2132 0.0000 C 0 0 0 0 0 0 0 0 0 19.2139 -4.5734 0.0000 C 0 0 0 0 0 0 0 0 0 18.3991 -4.7018 0.0000 C 0 0 0 0 0 0 0 0 0 19.9571 -6.6211 0.0000 F 0 0 0 0 0 0 0 0 0 11.5489 -7.9001 0.0000 N 0 0 3 0 0 0 0 0 0 11.0439 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 10.2171 -8.5682 0.0000 C 0 0 0 0 0 0 0 0 0 11.3504 -7.1021 0.0000 C 0 0 0 0 0 0 0 0 0 9.6902 -7.9349 0.0000 C 0 0 0 0 0 0 0 0 0 10.5998 -6.7562 0.0000 C 0 0 0 0 0 0 0 0 0 9.8627 -7.1293 0.0000 N 0 0 0 0 0 0 0 0 0 8.8923 -8.1314 0.0000 O 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 30 31 1 0 0 0 5 2 2 0 0 0 29 32 1 0 0 0 2 3 1 0 0 0 31 33 1 0 0 0 3 1 2 0 0 0 32 34 1 0 0 0 2 4 1 0 0 0 33 35 1 0 0 0 34 35 1 0 0 0 5 6 1 0 0 0 33 36 2 0 0 0 M END > 6.61978875828839 > 6.1249387366083 $$$$ 05080814032D 1 1.00000 0.00000 0 41 46 0 0 0 999 V2000 14.9816 -23.5616 0.0000 N 0 0 0 0 0 0 0 0 0 15.6985 -23.1479 0.0000 C 0 0 0 0 0 0 0 0 0 15.6956 -22.3168 0.0000 N 0 0 0 0 0 0 0 0 0 14.9798 -21.9074 0.0000 C 0 0 0 0 0 0 0 0 0 14.2661 -23.1484 0.0000 N 0 0 3 0 0 0 0 0 0 14.2674 -22.3235 0.0000 C 0 0 0 0 0 0 0 0 0 13.4833 -22.0673 0.0000 C 0 0 0 0 0 0 0 0 0 12.9973 -22.7340 0.0000 C 0 0 0 0 0 0 0 0 0 13.4813 -23.4021 0.0000 C 0 0 0 0 0 0 0 0 0 14.9760 -21.0818 0.0000 N 0 0 0 0 0 0 0 0 0 15.6890 -20.6657 0.0000 C 0 0 0 0 0 0 0 0 0 16.4037 -21.0800 0.0000 C 0 0 0 0 0 0 0 0 0 16.3910 -19.4288 0.0000 C 0 0 0 0 0 0 0 0 0 15.6814 -19.8466 0.0000 C 0 0 0 0 0 0 0 0 0 17.1129 -19.8382 0.0000 C 0 0 0 0 0 0 0 0 0 17.1157 -20.6605 0.0000 C 0 0 0 0 0 0 0 0 0 17.8987 -20.9120 0.0000 C 0 0 0 0 0 0 0 0 0 18.3798 -20.2450 0.0000 N 0 0 0 0 0 0 0 0 0 17.8942 -19.5814 0.0000 N 0 0 3 0 0 0 0 0 0 18.1466 -18.7954 0.0000 C 0 0 0 0 0 0 0 0 0 18.9536 -18.6210 0.0000 C 0 0 0 0 0 0 0 0 0 19.5030 -19.2344 0.0000 C 0 0 0 0 0 0 0 0 0 20.3093 -19.0605 0.0000 C 0 0 0 0 0 0 0 0 0 20.5624 -18.2738 0.0000 C 0 0 0 0 0 0 0 0 0 20.0030 -17.6607 0.0000 C 0 0 0 0 0 0 0 0 0 19.1988 -17.8377 0.0000 C 0 0 0 0 0 0 0 0 0 20.8635 -19.6724 0.0000 F 0 0 0 0 0 0 0 0 0 13.2293 -21.2818 0.0000 C 0 0 0 0 0 0 0 0 0 12.4220 -21.1089 0.0000 N 0 0 3 0 0 0 0 0 0 12.1707 -20.3235 0.0000 C 0 0 0 0 0 0 0 0 0 11.3673 -20.1494 0.0000 C 0 0 0 0 0 0 0 0 0 10.8106 -20.7596 0.0000 C 0 0 3 0 0 0 0 0 0 11.0629 -21.5467 0.0000 C 0 0 0 0 0 0 0 0 0 11.8720 -21.7237 0.0000 C 0 0 0 0 0 0 0 0 0 10.0039 -20.5836 0.0000 N 0 0 0 0 0 0 0 0 0 9.4483 -21.1942 0.0000 C 0 0 0 0 0 0 0 0 0 8.6416 -21.0183 0.0000 C 0 0 0 0 0 0 0 0 0 8.0859 -21.6288 0.0000 S 0 0 3 0 0 0 0 0 0 7.4972 -22.2120 0.0000 C 0 0 0 0 0 0 0 0 0 8.6819 -22.2001 0.0000 O 0 0 0 0 0 0 0 0 0 7.4922 -21.0552 0.0000 O 0 0 0 0 0 0 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 6 7 2 0 0 0 35 36 1 0 0 0 7 8 1 0 0 0 36 37 1 0 0 0 8 9 2 0 0 0 37 38 1 0 0 0 16 17 1 0 0 0 38 39 1 0 0 0 17 18 2 0 0 0 38 40 2 0 0 0 18 19 1 0 0 0 38 41 2 0 0 0 M END > 6.69897000433602 > 6.72124639904717 $$$$ CDK 9/16/09,9:55 43 47 0 0 0 0 0 0 0 0999 V2000 13.8766 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6643 -3.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1388 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6487 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8670 -2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9637 -2.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1929 -1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4429 -2.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3667 -2.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7875 -2.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6125 -2.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0993 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0993 -1.9481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.8841 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8817 -3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5929 -3.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3071 -3.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3056 -2.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5939 -1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5928 -0.9691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3072 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0206 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7300 -0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7295 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0134 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3022 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4455 -0.9692 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22.4434 0.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1596 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8736 0.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5868 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3004 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2987 1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5774 1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8669 1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0164 0.2722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7692 -1.6219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7763 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0649 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0721 0.4491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8964 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0671 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 10 3 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 11 12 2 0 0 0 0 23 24 2 0 0 0 0 1 2 1 0 0 0 0 24 25 1 0 0 0 0 3 6 1 1 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 12 15 1 0 0 0 0 23 27 1 0 0 0 0 14 13 1 0 0 0 0 24 28 1 0 0 0 0 13 11 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 5 7 1 6 0 0 0 30 31 2 0 0 0 0 14 15 2 0 0 0 0 31 32 1 0 0 0 0 2 3 1 0 0 0 0 32 33 2 0 0 0 0 15 16 1 0 0 0 0 33 34 1 0 0 0 0 7 8 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 16 17 2 0 0 0 0 32 36 1 0 0 0 0 3 4 1 0 0 0 0 8 37 1 0 0 0 0 17 18 1 0 0 0 0 37 38 1 0 0 0 0 8 9 2 0 0 0 0 38 39 1 0 0 0 0 18 19 2 0 0 0 0 39 40 1 0 0 0 0 19 14 1 0 0 0 0 40 41 2 0 0 0 0 4 5 1 0 0 0 0 40 42 2 0 0 0 0 19 20 1 0 0 0 0 40 43 1 0 0 0 0 M END > 7.39794000867204 > 7.49485002168009 $$$$ CDK 9/16/09,9:50 37 40 0 0 0 0 0 0 0 0999 V2000 10.9486 -2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9474 -3.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 -3.4735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3787 -3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3758 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6604 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0866 -1.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0834 -0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0938 -3.4716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6580 -0.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9423 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9432 0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5141 0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5192 -0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2346 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8074 -1.0117 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7978 0.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7943 1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0780 1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0720 2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3566 3.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 2.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 1.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8026 -2.2257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5155 -1.8105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5124 -0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2254 -0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7964 -0.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9414 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6543 -0.5650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3716 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0824 -0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0836 0.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3678 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6507 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 6 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 7 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 1 2 2 0 0 0 0 27 28 1 0 0 0 0 13 14 2 0 0 0 0 28 29 1 0 0 0 0 3 4 2 0 0 0 0 28 30 2 0 0 0 0 14 15 1 0 0 0 0 29 31 1 0 0 0 0 7 8 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 5 7 1 0 0 0 0 15 17 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > 6.20760831050175 > 5.24412514432751 $$$$ 11280715192D 1 1.00000 0.00000 0 25 28 0 0 0 999 V2000 5.3667 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 6.0792 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3667 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 6.7917 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 4.6542 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 6.0875 -5.3375 0.0000 N 0 0 0 0 0 0 0 0 0 4.6542 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 6.0750 -2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 7.5042 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 8.2167 -3.2542 0.0000 N 0 0 0 0 0 0 0 0 0 6.8000 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 6.7875 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 3.4417 -3.6042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4042 -5.4250 0.0000 O 0 0 0 0 0 0 0 0 0 6.7792 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 7.4875 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 7.4792 -0.3792 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2500 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 8.2125 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 7.5000 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 8.2042 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 3 1 0 0 0 8 5 2 0 0 0 9 8 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 11 3 0 0 0 13 6 2 0 0 0 14 10 1 0 0 0 15 8 1 0 0 0 16 9 1 0 0 0 17 14 1 0 0 0 18 17 2 0 0 0 19 18 1 0 0 0 20 22 1 0 0 0 21 16 1 0 0 0 22 15 1 0 0 0 23 24 1 0 0 0 24 14 2 0 0 0 25 23 2 0 0 0 7 9 2 0 0 0 4 13 1 0 0 0 21 20 1 0 0 0 18 25 1 0 0 0 M END > 5.29 > 5.28819277095881 $$$$ CDK 9/16/09,9:49 33 37 0 0 0 0 0 0 0 0999 V2000 16.5649 -14.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9851 -15.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9864 -14.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2760 -14.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2695 -15.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5582 -15.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9409 -15.8407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2705 -16.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0916 -16.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1345 -15.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8853 -14.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4438 -14.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1953 -13.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3881 -13.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8299 -13.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0813 -14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0228 -13.7424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.7021 -14.0642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4168 -14.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4112 -15.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1250 -15.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8417 -15.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8401 -14.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1257 -14.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5543 -14.0608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1232 -13.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8371 -12.8244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8345 -11.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5479 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5473 -10.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8327 -10.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1170 -10.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1159 -11.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 7.52287874528034 > 7.74472749489669 $$$$ 11280715482D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 0.6542 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -3.5500 0.0000 N 0 0 3 0 0 0 0 0 0 1.1375 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 0.0083 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1708 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 6.0417 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 2.6292 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 4.7750 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -3.8417 0.0000 N 0 0 3 0 0 0 0 0 0 5.8125 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 3.3417 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4125 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1750 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 5.5125 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 6 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 2 0 0 0 7 13 1 0 0 0 8 1 1 0 0 0 9 16 2 0 0 0 10 5 2 0 0 0 11 3 1 0 0 0 12 20 2 0 0 0 13 19 2 0 0 0 14 5 1 0 0 0 15 11 2 0 0 0 16 12 1 0 0 0 17 8 1 0 0 0 18 7 1 0 0 0 19 24 1 0 0 0 20 22 1 0 0 0 21 8 2 0 0 0 22 14 1 0 0 0 23 4 1 0 0 0 24 22 2 0 0 0 25 18 1 0 0 0 26 17 1 0 0 0 27 17 1 0 0 0 28 25 2 0 0 0 29 25 1 0 0 0 30 23 1 0 0 0 31 28 1 0 0 0 32 29 2 0 0 0 33 32 1 0 0 0 3 2 1 0 0 0 15 10 1 0 0 0 13 12 1 0 0 0 9 7 1 0 0 0 31 33 2 0 0 0 M END > 6.69897000433602 > 6.30102999566398 $$$$ SciTegic01161211242D 37 40 0 0 0 0 999 V2000 10.2402 -0.8708 0.0000 C 0 0 10.2391 -1.6982 0.0000 C 0 0 10.9539 -2.1110 0.0000 C 0 0 10.9521 -0.4580 0.0000 C 0 0 11.6675 -0.8672 0.0000 C 0 0 11.6682 -1.6940 0.0000 C 0 0 12.3835 -2.1050 0.0000 N 0 0 13.0986 -1.6902 0.0000 C 0 0 13.0938 -0.8602 0.0000 N 0 0 12.3779 -0.4530 0.0000 C 0 0 12.3735 0.3720 0.0000 N 0 0 13.0858 0.7883 0.0000 C 0 0 9.5257 -0.4585 0.0000 N 0 0 8.8113 -0.8705 0.0000 C 0 0 8.0290 -0.6087 0.0000 C 0 0 2 0 0 0 8.8115 -1.6961 0.0000 O 0 0 7.7794 0.1814 0.0000 C 0 0 6.9544 0.1887 0.0000 C 0 0 6.6925 -0.5937 0.0000 C 0 0 7.3557 -1.0844 0.0000 N 0 0 7.3467 -1.9093 0.0000 C 0 0 6.6277 -2.3140 0.0000 C 0 0 8.0566 -2.3296 0.0000 O 0 0 5.9178 -1.8937 0.0000 C 0 0 9.5243 -2.1101 0.0000 O 0 0 9.5236 -2.9351 0.0000 C 0 0 13.7978 0.3761 0.0000 C 0 0 14.5096 0.7917 0.0000 C 0 0 14.5057 1.6176 0.0000 C 0 0 13.7840 2.0261 0.0000 C 0 0 13.0752 1.6082 0.0000 C 0 0 8.8088 -3.3470 0.0000 C 0 0 8.8082 -4.1720 0.0000 O 0 0 8.0934 -4.5840 0.0000 C 0 0 15.2261 0.3827 0.0000 Cl 0 0 13.7994 -0.4489 0.0000 F 0 0 15.2174 2.0348 0.0000 F 0 0 8 9 1 0 4 1 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 1 0 21 23 2 0 10 11 1 0 22 24 2 0 2 3 1 0 2 25 1 0 11 12 1 0 25 26 1 0 5 6 1 0 12 27 2 0 1 13 1 0 27 28 1 0 3 6 2 0 28 29 2 0 13 14 1 0 29 30 1 0 6 7 1 0 30 31 2 0 31 12 1 0 15 14 1 1 26 32 1 0 1 2 2 0 32 33 1 0 14 16 2 0 33 34 1 0 15 17 1 0 28 35 1 0 7 8 2 0 27 36 1 0 5 4 2 0 29 37 1 0 M END > 8.04575749056067 > 7.74472749489669 $$$$ CDK 9/16/09,10:0 35 39 0 0 0 0 0 0 0 0999 V2000 12.4560 -9.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4546 -9.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1677 -10.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1657 -8.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1617 -7.8280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4454 -7.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4458 -6.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7303 -6.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0167 -6.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0232 -7.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7394 -7.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2998 -6.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 -6.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 -6.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8706 -5.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1545 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 -5.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -6.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1658 -6.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7387 -6.6351 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3122 -7.8499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.8843 -9.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8849 -9.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6728 -10.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1593 -9.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6719 -8.8045 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9865 -9.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4719 -10.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2565 -9.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2558 -9.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4711 -8.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9242 -10.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6777 -10.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3454 -10.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7634 -9.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 33 35 1 0 0 0 0 M END > 8.39794000867204 > 7.11918640771921 $$$$ SciTegic04151115542D 42 47 0 0 0 0 999 V2000 -0.8431 -9.4666 0.0000 C 0 0 -0.8443 -10.2940 0.0000 C 0 0 -0.1294 -10.7069 0.0000 C 0 0 -0.1312 -9.0539 0.0000 C 0 0 0.5841 -9.4630 0.0000 C 0 0 0.5849 -10.2898 0.0000 C 0 0 1.3002 -10.7008 0.0000 N 0 0 2.0152 -10.2860 0.0000 C 0 0 2.0105 -9.4561 0.0000 N 0 0 1.2946 -9.0488 0.0000 C 0 0 1.2902 -8.2239 0.0000 N 0 0 2.0025 -7.8076 0.0000 C 0 0 2.7145 -8.2197 0.0000 C 0 0 3.4263 -7.8041 0.0000 C 0 0 3.4224 -6.9782 0.0000 C 0 0 2.7007 -6.5697 0.0000 C 0 0 1.9919 -6.9877 0.0000 C 0 0 4.1427 -8.2131 0.0000 Cl 0 0 4.1341 -6.5610 0.0000 O 0 0 4.8513 -6.9687 0.0000 C 0 0 5.5630 -6.5515 0.0000 C 0 0 6.2782 -6.9619 0.0000 C 0 0 6.9894 -6.5454 0.0000 C 0 0 6.9844 -5.7195 0.0000 C 0 0 6.2622 -5.3119 0.0000 C 0 0 5.5539 -5.7308 0.0000 C 0 0 7.7064 -6.9535 0.0000 F 0 0 -1.5083 -8.9779 0.0000 C 0 0 -1.5072 -8.1529 0.0000 C 0 0 -2.2915 -7.8970 0.0000 C 0 0 -2.7772 -8.5638 0.0000 C 0 0 -2.2932 -9.2319 0.0000 S 0 0 -3.6022 -8.5628 0.0000 C 0 0 -4.0157 -9.2767 0.0000 N 0 0 -4.8407 -9.2756 0.0000 C 0 0 -5.2492 -8.5584 0.0000 C 0 0 -6.0766 -8.5570 0.0000 C 0 0 -6.4957 -9.2714 0.0000 C 0 0 -6.0784 -9.9888 0.0000 C 0 0 -5.2488 -9.9867 0.0000 C 0 0 -4.0138 -7.8478 0.0000 O 0 0 -4.8344 -10.7001 0.0000 N 0 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 31 32 1 0 12 13 2 0 3 6 2 0 29 30 1 0 13 14 1 0 6 7 1 0 14 15 2 0 28 29 2 0 30 31 2 0 32 28 1 0 1 28 1 0 1 2 2 0 31 33 1 0 15 16 1 0 33 34 1 0 7 8 2 0 34 35 1 0 16 17 2 0 35 36 2 0 17 12 1 0 36 37 1 0 5 4 2 0 37 38 2 0 14 18 1 0 38 39 1 0 8 9 1 0 39 40 2 0 40 35 1 0 15 19 1 0 33 41 2 0 4 1 1 0 40 42 1 0 M END > 8.55284196865778 > 8.30980391997149 $$$$ CDK 6/4/10,11:42 28 30 0 0 0 0 0 0 0 0999 V2000 4.6444 -14.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 -15.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 -15.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 -15.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 -14.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -14.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 -13.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7846 -14.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5006 -14.5743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2135 -14.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 -15.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2197 -15.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 -16.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9363 -17.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6502 -16.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6445 -15.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9287 -15.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9295 -14.5689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2104 -13.3341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6424 -14.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3544 -14.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0668 -14.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0642 -13.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3431 -12.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6337 -13.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3668 -17.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -14.1710 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 -16.6485 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 3 28 1 0 0 0 0 M END > 6.06048074738138 > 5.64975198166584 $$$$ 05080814032D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 11.6090 -12.7912 0.0000 N 0 0 0 0 0 0 0 0 0 12.3255 -12.3779 0.0000 C 0 0 0 0 0 0 0 0 0 12.3226 -11.5472 0.0000 N 0 0 0 0 0 0 0 0 0 11.6072 -11.1381 0.0000 C 0 0 0 0 0 0 0 0 0 10.8941 -12.3783 0.0000 N 0 0 3 0 0 0 0 0 0 10.8954 -11.5539 0.0000 C 0 0 0 0 0 0 0 0 0 10.1117 -11.2980 0.0000 C 0 0 0 0 0 0 0 0 0 9.6261 -11.9643 0.0000 C 0 0 0 0 0 0 0 0 0 10.1097 -12.6318 0.0000 C 0 0 0 0 0 0 0 0 0 11.6034 -10.3130 0.0000 N 0 0 0 0 0 0 0 0 0 12.3160 -9.8972 0.0000 C 0 0 0 0 0 0 0 0 0 13.0302 -10.3113 0.0000 C 0 0 0 0 0 0 0 0 0 13.0175 -8.6612 0.0000 C 0 0 0 0 0 0 0 0 0 12.3084 -9.0786 0.0000 C 0 0 0 0 0 0 0 0 0 13.7390 -9.0702 0.0000 C 0 0 0 0 0 0 0 0 0 13.7418 -9.8920 0.0000 C 0 0 0 0 0 0 0 0 0 9.8579 -10.5129 0.0000 C 0 0 0 0 0 0 0 0 0 9.0511 -10.3401 0.0000 N 0 0 3 0 0 0 0 0 0 8.8000 -9.5553 0.0000 C 0 0 0 0 0 0 0 0 0 7.9971 -9.3812 0.0000 C 0 0 0 0 0 0 0 0 0 7.4408 -9.9910 0.0000 C 0 0 3 0 0 0 0 0 0 7.6929 -10.7776 0.0000 C 0 0 0 0 0 0 0 0 0 8.5015 -10.9545 0.0000 C 0 0 0 0 0 0 0 0 0 6.6346 -9.8152 0.0000 N 0 0 0 0 0 0 0 0 0 14.4589 -10.3001 0.0000 Cl 0 0 0 0 0 0 0 0 0 14.4513 -8.6537 0.0000 O 0 0 0 0 0 0 0 0 0 14.4466 -7.8286 0.0000 C 0 0 0 0 0 0 0 0 0 15.1588 -7.4121 0.0000 C 0 0 0 0 0 0 0 0 0 15.8728 -7.8213 0.0000 C 0 0 0 0 0 0 0 0 0 16.5845 -7.4055 0.0000 N 0 0 0 0 0 0 0 0 0 16.5803 -6.5795 0.0000 C 0 0 0 0 0 0 0 0 0 15.8585 -6.1712 0.0000 C 0 0 0 0 0 0 0 0 0 15.1497 -6.5894 0.0000 C 0 0 0 0 0 0 0 0 0 15.8510 -5.3462 0.0000 C 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 1 2 2 0 0 0 16 25 1 0 0 0 11 12 2 0 0 0 15 26 1 0 0 0 12 16 1 0 0 0 26 27 1 0 0 0 5 1 1 0 0 0 27 28 1 0 0 0 15 13 1 0 0 0 28 29 2 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 13 14 2 0 0 0 30 31 2 0 0 0 14 11 1 0 0 0 31 32 1 0 0 0 15 16 2 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 32 34 1 0 0 0 M END > 7.07058107428571 > 7.22184874961636 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 1 0 999 V2000 -0.4208 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0.2917 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0125 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1458 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8625 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0.3000 -1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1458 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.2792 0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5833 -0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7250 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8625 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4375 0.3250 0.0000 N 0 0 0 0 0 0 0 0 0 3.1375 2.3958 0.0000 O 0 0 0 0 0 0 0 0 0 2.4250 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4375 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9250 2.1500 0.0000 C 0 0 1 0 0 0 0 0 0 -4.0083 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7375 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 1.7000 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 4.1125 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 0.7458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.9917 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1542 -0.5250 0.0000 N 0 0 3 0 0 0 0 0 0 -2.5833 -1.7667 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4458 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 4.5375 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 4.9000 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1542 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -6.8792 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5833 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 4.4625 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 16 18 1 0 0 0 17 10 1 0 0 0 18 20 2 0 0 0 19 7 2 0 0 0 20 9 1 0 0 0 21 14 1 6 0 0 22 17 1 0 0 0 23 22 2 0 0 0 24 17 2 0 0 0 25 28 2 0 0 0 26 21 1 0 0 0 27 16 1 0 0 0 28 20 1 0 0 0 29 31 1 0 0 0 30 12 1 0 0 0 31 23 1 0 0 0 32 21 1 0 0 0 33 26 1 0 0 0 34 26 2 0 0 0 35 29 1 0 0 0 36 29 1 0 0 0 37 30 1 0 0 0 38 37 1 0 0 0 39 33 2 0 0 0 40 34 1 0 0 0 41 40 2 0 0 0 12 8 1 0 0 0 19 4 1 0 0 0 15 16 2 0 0 0 41 39 1 0 0 0 M END > 7 > 7.11918640771921 $$$$ SciTegic 2D 35 38 0 0 0 0 999 V2000 -3.5724 6.1875 0.0000 C 0 0 -3.5724 5.3625 0.0000 C 0 0 -2.8579 4.9500 0.0000 O 0 0 -4.2868 4.9500 0.0000 N 0 0 -4.2868 4.1250 0.0000 C 0 0 -3.5724 3.7125 0.0000 C 0 0 -3.5724 2.8875 0.0000 C 0 0 -4.2868 2.4750 0.0000 C 0 0 -5.0013 2.8875 0.0000 C 0 0 -5.0013 3.7125 0.0000 C 0 0 -5.7158 2.4750 0.0000 C 0 0 -6.4302 2.0625 0.0000 C 0 0 -7.1447 1.6500 0.0000 C 0 0 -7.8592 2.0625 0.0000 C 0 0 -8.5737 1.6500 0.0000 N 0 0 -8.5737 0.8250 0.0000 C 0 0 -7.8592 0.4125 0.0000 N 0 0 -7.1447 0.8250 0.0000 C 0 0 -6.4302 0.4125 0.0000 N 0 0 -6.4302 -0.4125 0.0000 C 0 0 -5.7158 -0.8250 0.0000 C 0 0 -5.7158 -1.6500 0.0000 C 0 0 -6.4302 -2.0625 0.0000 C 0 0 -6.4302 -2.8875 0.0000 O 0 0 -5.7158 -3.3000 0.0000 C 0 0 -5.0013 -2.8875 0.0000 C 0 0 -5.0013 -2.0625 0.0000 C 0 0 -4.2868 -1.6500 0.0000 C 0 0 -3.5724 -2.0625 0.0000 C 0 0 -3.5724 -2.8875 0.0000 C 0 0 -2.8579 -3.3000 0.0000 F 0 0 -4.2868 -3.3000 0.0000 C 0 0 -7.1447 -1.6500 0.0000 C 0 0 -7.8592 -2.0625 0.0000 Cl 0 0 -7.1447 -0.8250 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 3 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 26 32 1 0 23 33 1 0 33 34 1 0 33 35 2 0 20 35 1 0 M END > 7.92081875395237 > 7.88605664769316 $$$$ 11280715132D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 1.7375 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 -1.9292 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8583 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9458 -1.9250 0.0000 N 0 0 3 0 0 0 0 0 0 1.7417 -2.8292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3458 -1.6292 0.0000 N 0 0 0 0 0 0 0 0 0 2.2542 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3833 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7750 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 -2.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0.7000 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.2875 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4250 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.8042 -1.0250 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.4583 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9458 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.2875 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4708 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9833 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9875 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 10 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 21 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 3 1 0 0 0 12 7 1 0 0 0 13 4 1 0 0 0 14 5 1 0 0 0 15 14 2 0 0 0 16 13 2 0 0 0 17 5 2 0 0 0 18 6 2 0 0 0 19 16 1 0 0 0 20 12 2 0 0 0 21 15 1 0 0 0 22 19 1 0 0 0 23 8 1 0 0 0 24 8 1 0 0 0 25 26 2 0 0 0 26 13 1 0 0 0 27 25 1 0 0 0 28 24 1 0 0 0 29 23 1 0 0 0 30 28 1 0 0 0 9 6 1 0 0 0 20 18 1 0 0 0 27 19 2 0 0 0 30 29 1 0 0 0 M END > 6.97469413473523 > 5.80715388481116 $$$$ 11280715482D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 0.6542 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -3.5500 0.0000 N 0 0 3 0 0 0 0 0 0 1.1375 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 0.0083 0.0000 N 0 0 3 0 0 0 0 0 0 6.0417 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 2.6292 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 4.7750 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 -1.6792 0.0000 C 0 0 3 0 0 0 0 0 0 -0.5833 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 3.3417 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -3.8417 0.0000 O 0 0 0 0 0 0 0 0 0 5.2542 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 1.4375 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4125 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 5.5125 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8250 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 6 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 2 0 0 0 7 13 1 0 0 0 8 16 2 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 19 2 0 0 0 12 1 1 0 0 0 13 18 2 0 0 0 14 5 1 0 0 0 15 10 2 0 0 0 16 11 1 0 0 0 17 7 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 14 1 0 0 0 21 4 1 0 0 0 22 12 2 0 0 0 23 20 2 0 0 0 24 12 1 0 0 0 25 17 1 0 0 0 26 21 1 0 0 0 27 21 1 0 0 0 28 24 1 0 0 0 29 25 1 0 0 0 30 25 2 0 0 0 31 28 1 0 0 0 32 29 2 0 0 0 33 30 1 0 0 0 34 33 2 0 0 0 3 2 1 0 0 0 15 9 1 0 0 0 13 11 1 0 0 0 8 7 1 0 0 0 32 34 1 0 0 0 M END > 6.69897000433602 > 6.67778070526608 $$$$ CDK 9/16/09,9:55 42 47 0 0 0 0 0 0 0 0999 V2000 -2.7917 -2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 -2.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -1.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 -2.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -1.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -1.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 -2.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -1.4765 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 -1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -2.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 -2.9664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -1.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7905 -0.4984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5013 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2164 1.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9304 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6446 1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6418 1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9192 2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3586 0.7464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4928 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 -0.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6474 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -2.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -0.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 34 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 2 5 1 1 0 0 0 4 6 1 1 0 0 0 1 41 1 0 0 0 0 41 2 1 0 0 0 0 18 42 1 0 0 0 0 42 19 1 0 0 0 0 M END > 7.10237290870956 > 7.39794000867204 $$$$ SciTegic05161214222D 24 27 0 0 0 0 999 V2000 -4.1306 -15.5708 0.0000 C 0 0 -4.1318 -16.3982 0.0000 C 0 0 -3.4169 -16.8110 0.0000 C 0 0 -2.7005 -16.3977 0.0000 C 0 0 -2.7034 -15.5672 0.0000 C 0 0 -3.4187 -15.1580 0.0000 C 0 0 -1.9889 -16.8117 0.0000 C 0 0 -2.0167 -17.6366 0.0000 N 0 0 -1.2409 -17.9173 0.0000 N 0 0 -0.7342 -17.2663 0.0000 C 0 0 -1.1968 -16.5832 0.0000 C 0 0 0.0894 -17.2919 0.0000 C 0 0 0.4774 -18.0212 0.0000 C 0 0 1.3012 -18.0488 0.0000 C 0 0 1.7379 -17.3478 0.0000 C 0 0 1.3448 -16.6176 0.0000 C 0 0 0.5223 -16.5936 0.0000 C 0 0 -1.0169 -18.7115 0.0000 C 0 0 -1.5236 -19.3625 0.0000 N 0 0 -1.0610 -20.0456 0.0000 C 0 0 -0.2683 -19.8168 0.0000 C 0 0 -0.2411 -18.9922 0.0000 S 0 0 -1.3418 -20.8214 0.0000 O 0 0 -4.8452 -15.1585 0.0000 Br 0 0 5 6 2 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 M END > 5.49485002168009 > 5.31247103878537 $$$$ CDK 9/16/09,9:55 39 43 0 0 0 0 0 0 0 0999 V2000 13.2941 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5556 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0706 -1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2871 -1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3785 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6083 -1.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8612 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7837 -2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2057 -2.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0317 -2.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5192 -2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5191 -1.3721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.2991 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2997 -2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0137 -2.8638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -2.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7225 -1.6267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0116 -1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7225 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4375 -0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1546 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1528 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4371 1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7206 0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8710 -0.3957 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21.8652 1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5806 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2931 1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0081 0.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7237 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7189 2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9987 2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2913 2.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4341 0.8489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2598 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5936 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0809 -2.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0099 -0.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1864 -1.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 6 0 0 0 4 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 34 1 0 0 0 0 35 36 1 0 0 0 0 18 38 1 0 0 0 0 38 19 1 0 0 0 0 1 37 1 0 0 0 0 37 2 1 0 0 0 0 7 39 1 0 0 0 0 39 35 1 0 0 0 0 M END > 7.49485002168009 > 8 $$$$ CDK 9/16/09,9:59 15 15 0 0 0 0 0 0 0 0999 V2000 -1.1889 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 -1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 0.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -1.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -0.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 -1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 -0.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.9409 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 11 14 2 0 0 0 0 1 7 1 0 0 0 0 12 15 3 0 0 0 0 M END > 6.07058107428571 > 5.24412514432751 $$$$ SciTegic01161211232D 44 50 0 0 0 0 999 V2000 -0.3294 2.7578 0.0000 C 0 0 -0.3305 1.9305 0.0000 N 0 0 1.0979 2.7615 0.0000 C 0 0 0.3825 3.1706 0.0000 N 0 0 1.1007 1.9310 0.0000 C 0 0 0.3872 1.5212 0.0000 C 0 0 0.5564 0.7159 0.0000 N 0 0 1.3746 0.6280 0.0000 N 0 0 1.7109 1.3789 0.0000 C 0 0 1.8108 3.1767 0.0000 N 0 0 2.5330 1.3735 0.0000 C 0 0 2.9404 0.6548 0.0000 C 0 0 3.7700 2.0812 0.0000 C 0 0 2.9471 2.0831 0.0000 C 0 0 4.1824 1.3617 0.0000 C 0 0 3.7637 0.6516 0.0000 C 0 0 4.3097 0.0339 0.0000 N 0 0 5.0659 0.3623 0.0000 C 0 0 4.9872 1.1829 0.0000 N 0 0 5.7766 -0.0566 0.0000 C 0 0 5.7691 -0.8816 0.0000 C 0 0 5.0509 -1.2830 0.0000 C 0 0 5.0430 -2.1072 0.0000 C 0 0 5.7543 -2.5270 0.0000 C 0 0 6.4749 -2.1166 0.0000 C 0 0 6.4792 -1.2938 0.0000 C 0 0 -0.1489 0.2879 0.0000 C 0 0 -0.8721 0.6869 0.0000 C 0 0 -1.5753 0.2624 0.0000 C 0 0 -1.5616 -0.5628 0.0000 C 0 0 1 0 0 0 -0.8384 -0.9618 0.0000 C 0 0 -0.1289 -0.5356 0.0000 C 0 0 -2.2682 -0.9909 0.0000 C 0 0 -2.9899 -0.5892 0.0000 C 0 0 -3.6947 -1.0110 0.0000 C 0 0 -3.6841 -1.8363 0.0000 N 0 0 -2.9624 -2.2380 0.0000 C 0 0 -2.2513 -1.8144 0.0000 C 0 0 4.3413 -0.8621 0.0000 Cl 0 0 -4.3926 -2.2590 0.0000 C 0 0 -4.3808 -3.0839 0.0000 C 0 0 -5.0893 -3.5065 0.0000 C 0 0 -5.0775 -4.3315 0.0000 O 0 0 -5.7860 -4.7541 0.0000 C 0 0 4 1 1 0 20 21 1 0 3 10 1 0 21 22 2 0 5 6 2 0 22 23 1 0 2 6 1 0 23 24 2 0 11 12 2 0 24 25 1 0 12 16 1 0 25 26 2 0 26 21 1 0 27 28 1 0 15 13 1 0 5 3 1 0 13 14 2 0 14 11 1 0 9 11 1 0 27 32 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 33 34 1 0 15 16 2 0 1 2 2 0 3 4 2 0 6 7 1 0 7 8 1 0 8 9 2 0 33 38 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 30 33 1 1 7 27 1 6 16 17 1 0 22 39 1 0 17 18 1 0 36 40 1 0 18 19 2 0 40 41 1 0 19 15 1 0 41 42 1 0 9 5 1 0 42 43 1 0 18 20 1 0 43 44 1 0 M END > 7.23657200643706 > 7.26760624017703 $$$$ CDK 9/16/09,10:0 31 35 0 0 0 0 0 0 0 0999 V2000 -0.2445 -1.1091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 -2.3495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 0.1287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 1.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 2.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 2.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2586 2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 1.3215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 0.1068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -0.8477 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -2.1795 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 23 2 0 0 0 0 14 15 2 0 0 0 0 6 7 2 0 0 0 0 15 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 M END > 8.09691001300806 > 6.94692155651658 $$$$ 02060813472D 1 1.00000 0.00000 0 39 44 0 0 0 999 V2000 13.3591 -2.6713 0.0000 C 0 0 0 0 0 0 0 0 0 13.3591 -1.3373 0.0000 C 0 0 0 0 0 0 0 0 0 12.8721 -2.0043 0.0000 C 0 0 0 0 0 0 0 0 0 13.1030 -0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 14.1407 -1.5934 0.0000 C 0 0 0 0 0 0 0 0 0 14.1407 -2.4152 0.0000 N 0 0 3 0 0 0 0 0 0 14.8579 -2.8301 0.0000 N 0 0 0 0 0 0 0 0 0 15.5709 -2.4152 0.0000 C 0 0 0 0 0 0 0 0 0 15.5709 -1.5934 0.0000 N 0 0 0 0 0 0 0 0 0 14.8579 -1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 14.8579 -0.3566 0.0000 N 0 0 0 0 0 0 0 0 0 15.5709 0.0585 0.0000 C 0 0 0 0 0 0 0 0 0 16.2839 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 16.2839 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 15.5708 0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 16.9970 0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 16.9970 0.0585 0.0000 C 0 0 0 0 0 0 0 0 0 17.7827 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 18.2655 0.4693 0.0000 N 0 0 0 0 0 0 0 0 0 17.7827 1.1363 0.0000 N 0 0 3 0 0 0 0 0 0 18.0346 1.9220 0.0000 C 0 0 0 0 0 0 0 0 0 18.8494 2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 19.3714 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 20.1862 1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 20.4789 2.3071 0.0000 C 0 0 0 0 0 0 0 0 0 19.9609 2.9469 0.0000 C 0 0 0 0 0 0 0 0 0 19.1461 2.8185 0.0000 C 0 0 0 0 0 0 0 0 0 20.7042 0.8993 0.0000 F 0 0 0 0 0 0 0 0 0 12.2960 -0.3798 0.0000 N 0 0 3 0 0 0 0 0 0 11.7910 -1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 10.9641 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 12.0975 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 10.4372 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 11.3468 0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 10.6097 0.3911 0.0000 N 0 0 3 0 0 0 0 0 0 9.9589 0.8927 0.0000 S 0 0 3 0 0 0 0 0 0 10.5376 1.4817 0.0000 O 0 0 0 0 0 0 0 0 0 9.3713 0.3155 0.0000 O 0 0 0 0 0 0 0 0 0 9.3056 1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 30 31 1 0 0 0 5 2 2 0 0 0 29 32 1 0 0 0 2 3 1 0 0 0 31 33 1 0 0 0 3 1 2 0 0 0 32 34 1 0 0 0 2 4 1 0 0 0 33 35 1 0 0 0 34 35 1 0 0 0 5 6 1 0 0 0 35 36 1 0 0 0 6 7 1 0 0 0 36 37 2 0 0 0 7 8 2 0 0 0 36 38 2 0 0 0 8 9 1 0 0 0 36 39 1 0 0 0 M END > 6.67778070526608 > 6.92081875395237 $$$$ CDK 9/16/09,9:56 38 42 0 0 0 0 0 0 0 0999 V2000 10.1677 -2.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9520 -2.2959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4364 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9497 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1658 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2615 -1.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0822 -1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9072 -1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3922 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3922 -0.9552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.1769 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1743 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8850 -2.4454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5986 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5971 -1.2088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8859 -0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8794 0.0271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5821 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3036 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0059 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9835 1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2527 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5533 1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2269 2.5379 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.6857 1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4027 1.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4102 0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7000 0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7071 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4259 -1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1390 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1285 0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8587 -1.0892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4970 -0.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4884 0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7696 0.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1987 0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9175 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 5 34 1 6 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 2 0 0 0 0 16 17 1 0 0 0 0 35 37 1 0 0 0 0 8 9 2 0 0 0 0 37 38 1 0 0 0 0 M END > 7.20065945054642 > 7.04575749056067 $$$$ 08180812472D 1 1.00000 0.00000 0 29 32 0 0 0 999 V2000 13.4617 -5.0149 0.0000 C 0 0 0 0 0 0 0 0 0 13.4604 -5.8426 0.0000 N 0 0 0 0 0 0 0 0 0 14.1735 -6.2555 0.0000 C 0 0 0 0 0 0 0 0 0 14.8930 -5.8421 0.0000 N 0 0 0 0 0 0 0 0 0 14.8898 -5.0109 0.0000 C 0 0 0 0 0 0 0 0 0 14.1716 -4.6020 0.0000 C 0 0 0 0 0 0 0 0 0 15.6023 -4.5947 0.0000 N 0 0 0 0 0 0 0 0 0 14.1676 -3.7768 0.0000 C 0 0 0 0 0 0 0 0 0 14.8803 -3.3610 0.0000 N 0 0 0 0 0 0 0 0 0 14.8765 -2.5359 0.0000 O 0 0 0 0 0 0 0 0 0 15.5891 -2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 12.7467 -4.6029 0.0000 N 0 0 0 0 0 0 0 0 0 12.0325 -5.0161 0.0000 C 0 0 0 0 0 0 0 0 0 11.3188 -4.6021 0.0000 C 0 0 0 0 0 0 0 0 0 11.3252 -6.2523 0.0000 C 0 0 0 0 0 0 0 0 0 12.0360 -5.8376 0.0000 C 0 0 0 0 0 0 0 0 0 10.6053 -5.8406 0.0000 C 0 0 0 0 0 0 0 0 0 10.6009 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 9.8160 -4.7663 0.0000 N 0 0 0 0 0 0 0 0 0 9.3352 -5.4355 0.0000 C 0 0 0 0 0 0 0 0 0 9.8231 -6.0993 0.0000 N 0 0 0 0 0 0 0 0 0 8.5102 -5.4400 0.0000 C 0 0 0 0 0 0 0 0 0 8.0937 -4.7276 0.0000 C 0 0 0 0 0 0 0 0 0 8.5070 -4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 8.0913 -3.3019 0.0000 C 0 0 0 0 0 0 0 0 0 7.2653 -3.3060 0.0000 C 0 0 0 0 0 0 0 0 0 6.8568 -4.0278 0.0000 C 0 0 0 0 0 0 0 0 0 7.2748 -4.7366 0.0000 C 0 0 0 0 0 0 0 0 0 8.5003 -2.5854 0.0000 F 0 0 0 0 0 0 0 0 0 14 18 1 0 0 0 5 7 1 0 0 0 17 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 13 1 0 0 0 17 18 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 4 5 1 0 0 0 9 10 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 17 1 0 0 0 2 3 1 0 0 0 20 22 1 0 0 0 10 11 1 0 0 0 22 23 1 0 0 0 5 6 2 0 0 0 23 24 2 0 0 0 1 12 1 0 0 0 24 25 1 0 0 0 6 1 1 0 0 0 25 26 2 0 0 0 12 13 1 0 0 0 26 27 1 0 0 0 1 2 2 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 13 14 2 0 0 0 25 29 1 0 0 0 M END > 7.31875876262441 > 7.11918640771921 $$$$ 11280714512D 1 1.00000 0.00000 0 23 25 0 0 0 999 V2000 2.6917 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 -1.3917 0.0000 N 0 0 0 0 0 0 0 0 0 2.6917 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8708 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2667 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 -2.6417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1583 -0.9917 0.0000 N 0 0 0 0 0 0 0 0 0 3.4167 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0.5542 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5833 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 -2.2292 0.0000 O 0 0 0 0 0 0 0 0 0 1.2667 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5542 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 4.1042 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 9 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 14 5 2 0 0 0 15 6 2 0 0 0 16 13 2 0 0 0 17 12 2 0 0 0 18 11 2 0 0 0 19 17 1 0 0 0 20 21 2 0 0 0 21 12 1 0 0 0 22 20 1 0 0 0 23 19 1 0 0 0 6 8 1 0 0 0 18 15 1 0 0 0 19 22 2 0 0 0 M END > 9.3767507096021 > 8.65757731917779 $$$$ 05080814042D 1 1.00000 0.00000 0 36 39 0 1 0 999 V2000 -3.6911 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6924 -3.0550 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9794 -3.4679 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9814 -1.8147 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2632 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2622 -3.0508 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5463 -3.4618 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8309 -3.0465 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8360 -2.2160 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5525 -1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5571 -0.9838 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8450 -0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1328 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0.5789 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0.5746 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1472 0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8558 0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 1.2862 0.6798 0.0000 O 0 0 0 0 0 0 0 0 0 2.0035 0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 2.7151 0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 3.4293 0.2790 0.0000 N 0 0 0 0 0 0 0 0 0 4.1405 0.6957 0.0000 C 0 0 0 0 0 0 0 0 0 4.1352 1.5215 0.0000 C 0 0 0 0 0 0 0 0 0 3.4128 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 2.7047 1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 1.2955 -0.9724 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.9853 -0.9897 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7017 -0.5805 0.0000 C 0 0 2 0 0 0 0 0 0 -3.7055 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4141 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1306 -0.5872 0.0000 N 0 0 3 0 0 0 0 0 0 -5.8431 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1344 0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4218 0.6536 0.0000 O 0 0 0 0 0 0 0 0 0 -5.8508 0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8547 1.4719 0.0000 O 0 0 0 0 0 0 0 0 0 17 12 1 0 0 0 5 4 2 0 0 0 15 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 20 21 2 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 2 3 1 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 11 12 1 0 0 0 14 26 1 0 0 0 5 6 1 0 0 0 4 27 1 0 0 0 12 13 2 0 0 0 27 28 1 0 0 0 3 6 2 0 0 0 28 29 1 1 0 0 13 14 1 0 0 0 28 30 1 0 0 0 6 7 1 0 0 0 30 31 1 0 0 0 14 15 2 0 0 0 31 32 1 0 0 0 1 2 2 0 0 0 31 33 1 0 0 0 15 16 1 0 0 0 33 34 2 0 0 0 7 8 2 0 0 0 33 35 1 0 0 0 16 17 2 0 0 0 35 36 1 0 0 0 M END > 8.69897000433602 > 8.69897000433602 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 -4.0973 -22.5708 0.0000 C 0 0 -4.0984 -23.3982 0.0000 C 0 0 -3.3836 -23.8110 0.0000 C 0 0 -2.6672 -23.3977 0.0000 C 0 0 -2.6700 -22.5672 0.0000 C 0 0 -3.3854 -22.1580 0.0000 C 0 0 -1.9556 -23.8117 0.0000 C 0 0 -1.9834 -24.6366 0.0000 N 0 0 -1.2076 -24.9173 0.0000 N 0 0 -0.7008 -24.2663 0.0000 C 0 0 -1.1635 -23.5832 0.0000 C 0 0 0.1227 -24.2919 0.0000 C 0 0 0.5107 -25.0212 0.0000 C 0 0 1.3345 -25.0488 0.0000 C 0 0 1.7712 -24.3478 0.0000 C 0 0 1.3782 -23.6176 0.0000 C 0 0 0.5556 -23.5936 0.0000 C 0 0 -0.9835 -25.7115 0.0000 C 0 0 -1.4902 -26.3625 0.0000 N 0 0 -1.0277 -27.0456 0.0000 C 0 0 -0.2350 -26.8168 0.0000 C 0 0 -0.2078 -25.9922 0.0000 S 0 0 -1.3084 -27.8214 0.0000 O 0 0 -4.8118 -22.1585 0.0000 F 0 0 2.5958 -24.3740 0.0000 Br 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.31966448658544 > 5.20481541031758 $$$$ CDK 9/16/09,9:49 35 39 0 0 0 0 0 0 0 0999 V2000 16.6885 -22.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1086 -23.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1099 -22.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3996 -22.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3931 -23.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6818 -23.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0646 -23.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3942 -24.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2152 -24.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2582 -23.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0091 -22.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5675 -22.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3191 -21.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5120 -21.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9538 -21.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2052 -22.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1467 -21.7276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.8256 -22.0493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5402 -22.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5346 -23.2887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2483 -23.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9650 -23.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9634 -22.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2490 -22.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6775 -22.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2465 -21.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9604 -20.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9578 -19.9839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6209 -19.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3632 -18.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5375 -18.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2849 -19.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4075 -19.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5835 -20.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3702 -20.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 28 1 0 0 0 0 3 4 2 0 0 0 0 29 33 1 1 0 0 0 15 16 2 0 0 0 0 33 34 1 0 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 M END > 7.58502665202918 > 7.4089353929735 $$$$ SciTegic12111209592D 40 44 0 0 0 0 999 V2000 1.2602 -2.6079 0.0000 C 0 0 0.4340 -2.6079 0.0000 C 0 0 0.1797 -3.3915 0.0000 C 0 0 0.8495 -3.8833 0.0000 O 0 0 1.5192 -3.3915 0.0000 C 0 0 2.2352 -3.8070 0.0000 C 0 0 2.2338 -4.6360 0.0000 C 0 0 2.9517 -5.0470 0.0000 C 0 0 2.9496 -3.3912 0.0000 C 0 0 3.6583 -3.8027 0.0000 C 0 0 3.6594 -4.6317 0.0000 C 0 0 4.3775 -5.0409 0.0000 N 0 0 5.0945 -4.6272 0.0000 C 0 0 5.0893 -3.7951 0.0000 N 0 0 4.3709 -3.3848 0.0000 C 0 0 4.3661 -2.5587 0.0000 N 0 0 5.0797 -2.1438 0.0000 C 0 0 5.7943 -2.5532 0.0000 C 0 0 6.5075 -2.1392 0.0000 C 0 0 6.5031 -1.3121 0.0000 C 0 0 5.7796 -0.9011 0.0000 C 0 0 5.0693 -1.3223 0.0000 C 0 0 7.2162 -0.8915 0.0000 O 0 0 7.9354 -1.3019 0.0000 C 0 0 8.6436 -0.8813 0.0000 C 0 0 5.7719 -0.0749 0.0000 Cl 0 0 9.3606 -1.2940 0.0000 C 0 0 10.0731 -0.8742 0.0000 C 0 0 10.0677 -0.0472 0.0000 C 0 0 9.3437 0.3582 0.0000 C 0 0 8.6340 -0.0593 0.0000 C 0 0 10.7920 -1.2849 0.0000 F 0 0 -0.5410 -3.7974 0.0000 C 0 0 -1.2518 -3.3728 0.0000 N 0 0 -1.9684 -3.7790 0.0000 C 0 0 -2.6792 -3.3544 0.0000 C 0 0 -3.4005 -3.7605 0.0000 S 0 0 -4.1113 -3.3359 0.0000 C 0 0 -2.9954 -4.4689 0.0000 O 0 0 -3.8215 -4.4689 0.0000 O 0 0 16 17 1 0 37 39 2 0 37 40 2 0 17 18 2 0 7 8 1 0 18 19 1 0 8 11 2 0 19 20 2 0 20 21 1 0 10 9 2 0 21 22 2 0 22 17 1 0 9 6 1 0 20 23 1 0 1 2 1 0 23 24 1 0 2 3 2 0 24 25 1 0 10 11 1 0 21 26 1 0 3 4 1 0 25 27 2 0 11 12 1 0 27 28 1 0 4 5 1 0 28 29 2 0 12 13 2 0 29 30 1 0 5 1 2 0 30 31 2 0 31 25 1 0 13 14 1 0 28 32 1 0 6 5 1 0 3 33 1 0 14 15 2 0 33 34 1 0 15 10 1 0 34 35 1 0 35 36 1 0 15 16 1 0 36 37 1 0 6 7 2 0 37 38 1 0 M END > 8.53760200210104 > 8.34678748622466 $$$$ 11280715422D 1 1.00000 0.00000 0 43 47 0 0 0 999 V2000 -0.0875 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4625 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7875 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0875 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4458 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1125 -0.3500 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7708 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0.5917 -1.9042 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7708 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 1.9375 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4458 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 -4.1458 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8083 -0.3500 0.0000 N 0 0 3 0 0 0 0 0 0 2.6000 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2.5917 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4625 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7875 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 3.3375 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 -6.1417 0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 1.9125 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 0.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2375 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9125 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1250 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 4.6542 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8083 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4833 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1417 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4708 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1250 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7958 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 5.9542 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 6.1250 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 9 1 0 0 0 8 7 1 0 0 0 9 1 2 0 0 0 10 5 1 0 0 0 11 5 2 0 0 0 12 3 1 0 0 0 13 6 1 0 0 0 14 7 2 0 0 0 15 13 3 0 0 0 16 2 1 0 0 0 17 16 1 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 10 2 0 0 0 21 12 1 0 0 0 22 27 1 0 0 0 23 2 2 0 0 0 24 4 2 0 0 0 25 22 1 0 0 0 26 35 1 0 0 0 27 29 2 0 0 0 28 18 1 0 0 0 29 21 1 0 0 0 30 25 1 0 0 0 31 14 1 0 0 0 32 30 1 0 0 0 33 17 1 0 0 0 34 17 1 0 0 0 35 34 1 0 0 0 36 33 1 0 0 0 37 31 1 0 0 0 38 32 2 0 0 0 39 32 1 0 0 0 40 37 1 0 0 0 41 39 2 0 0 0 42 38 1 0 0 0 43 41 1 0 0 0 14 11 1 0 0 0 20 6 1 0 0 0 22 18 2 0 0 0 26 36 1 0 0 0 43 42 2 0 0 0 M END > 7.1249387366083 > 7.05060999335509 $$$$ 05080814042D 1 1.00000 0.00000 0 36 39 0 1 0 999 V2000 9.1421 -8.9007 0.0000 C 0 0 0 0 0 0 0 0 0 9.1408 -9.7283 0.0000 C 0 0 0 0 0 0 0 0 0 9.8538 -10.1412 0.0000 C 0 0 0 0 0 0 0 0 0 9.8518 -8.4879 0.0000 C 0 0 0 0 0 0 0 0 0 10.5699 -8.8967 0.0000 C 0 0 0 0 0 0 0 0 0 10.5710 -9.7241 0.0000 C 0 0 0 0 0 0 0 0 0 11.2869 -10.1351 0.0000 N 0 0 0 0 0 0 0 0 0 12.0023 -9.7198 0.0000 C 0 0 0 0 0 0 0 0 0 11.9972 -8.8892 0.0000 N 0 0 0 0 0 0 0 0 0 11.2807 -8.4820 0.0000 C 0 0 0 0 0 0 0 0 0 11.2761 -7.6570 0.0000 N 0 0 0 0 0 0 0 0 0 9.8479 -7.6630 0.0000 O 0 0 0 0 0 0 0 0 0 11.9882 -7.2406 0.0000 C 0 0 0 0 0 0 0 0 0 12.7005 -7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 13.4120 -7.2368 0.0000 C 0 0 0 0 0 0 0 0 0 13.4079 -6.4110 0.0000 C 0 0 0 0 0 0 0 0 0 12.6861 -6.0026 0.0000 C 0 0 0 0 0 0 0 0 0 11.9773 -6.4209 0.0000 C 0 0 0 0 0 0 0 0 0 14.1194 -5.9935 0.0000 O 0 0 0 0 0 0 0 0 0 14.1287 -7.6456 0.0000 Cl 0 0 0 0 0 0 0 0 0 14.8367 -6.4009 0.0000 C 0 0 0 0 0 0 0 0 0 15.5483 -5.9835 0.0000 C 0 0 0 0 0 0 0 0 0 16.2626 -6.3943 0.0000 N 0 0 0 0 0 0 0 0 0 16.9737 -5.9776 0.0000 C 0 0 0 0 0 0 0 0 0 16.9683 -5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 16.2459 -4.7444 0.0000 C 0 0 0 0 0 0 0 0 0 15.5379 -5.1636 0.0000 C 0 0 0 0 0 0 0 0 0 9.1316 -7.2538 0.0000 C 0 0 0 0 0 0 0 0 0 8.4190 -7.6696 0.0000 C 0 0 2 0 0 0 0 0 0 7.7027 -7.2605 0.0000 N 0 0 3 0 0 0 0 0 0 6.9901 -7.6763 0.0000 C 0 0 0 0 0 0 0 0 0 7.6988 -6.4355 0.0000 C 0 0 0 0 0 0 0 0 0 8.4113 -6.0197 0.0000 O 0 0 0 0 0 0 0 0 0 6.9824 -6.0263 0.0000 C 0 0 0 0 0 0 0 0 0 6.9785 -5.2013 0.0000 O 0 0 0 0 0 0 0 0 0 8.4228 -8.4945 0.0000 C 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 4 1 1 0 0 0 15 20 1 0 0 0 9 10 2 0 0 0 19 21 1 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 2 3 1 0 0 0 24 25 2 0 0 0 4 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 3 6 2 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 6 7 1 0 0 0 30 31 1 0 0 0 14 15 1 0 0 0 30 32 1 0 0 0 1 2 2 0 0 0 32 33 2 0 0 0 15 16 2 0 0 0 32 34 1 0 0 0 7 8 2 0 0 0 34 35 1 0 0 0 16 17 1 0 0 0 29 36 1 1 0 0 M END > 8.52287874528034 > 8.69897000433602 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 -0.9848 -16.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -17.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 -17.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -15.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 -16.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -17.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 -17.5466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -17.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -16.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -15.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -17.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 -17.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 -15.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -15.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -15.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -14.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 -15.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -14.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -13.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -13.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -13.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 -13.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 -13.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -12.5870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 -12.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 -13.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1187 -13.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5276 -12.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1059 -11.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 -11.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 -17.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -17.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -17.5495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -17.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9796 -17.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9845 -18.3663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 -18.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -18.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 -18.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -13.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 22 23 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 23 26 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 19 22 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 3 6 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 6 7 1 0 0 0 0 12 31 1 0 0 0 0 10 15 1 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 36 39 1 0 0 0 0 18 19 2 0 0 0 0 21 40 1 0 0 0 0 M END > 6.45593195564972 > 5.44369749923271 $$$$ 11280715522D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 10.7069 -8.9625 0.0000 C 0 0 0 0 0 0 0 0 0 10.7057 -9.7898 0.0000 C 0 0 0 0 0 0 0 0 0 11.4206 -10.2027 0.0000 C 0 0 0 0 0 0 0 0 0 11.4188 -8.5497 0.0000 C 0 0 0 0 0 0 0 0 0 12.1341 -8.9588 0.0000 C 0 0 0 0 0 0 0 0 0 12.1329 -9.7919 0.0000 C 0 0 0 0 0 0 0 0 0 12.8498 -10.2072 0.0000 N 0 0 0 0 0 0 0 0 0 13.5725 -9.7940 0.0000 C 0 0 0 0 0 0 0 0 0 13.5737 -8.9609 0.0000 N 0 0 0 0 0 0 0 0 0 12.8522 -8.5410 0.0000 C 0 0 0 0 0 0 0 0 0 12.8523 -7.7160 0.0000 N 0 0 0 0 0 0 0 0 0 13.5668 -7.3036 0.0000 C 0 0 0 0 0 0 0 0 0 14.2776 -7.7173 0.0000 C 0 0 0 0 0 0 0 0 0 14.9916 -7.3056 0.0000 C 0 0 0 0 0 0 0 0 0 14.9921 -6.4797 0.0000 C 0 0 0 0 0 0 0 0 0 14.2726 -6.0673 0.0000 C 0 0 0 0 0 0 0 0 0 13.5616 -6.4815 0.0000 C 0 0 0 0 0 0 0 0 0 15.7059 -7.7184 0.0000 Br 0 0 0 0 0 0 0 0 0 9.9923 -8.5501 0.0000 N 0 0 3 0 0 0 0 0 0 9.2780 -8.9628 0.0000 C 0 0 0 0 0 0 0 0 0 8.5634 -8.5505 0.0000 N 0 0 3 0 0 0 0 0 0 9.2782 -9.7878 0.0000 O 0 0 0 0 0 0 0 0 0 8.5632 -7.7255 0.0000 N 0 0 0 0 0 0 0 0 0 7.8490 -8.9631 0.0000 C 0 0 0 0 0 0 0 0 0 7.8486 -7.3131 0.0000 O 0 0 0 0 0 0 0 0 0 7.8492 -9.7881 0.0000 C 0 0 0 0 0 0 0 0 0 7.1348 -10.2008 0.0000 Cl 0 0 0 0 0 0 0 0 0 9.9921 -7.7251 0.0000 C 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 13 14 2 0 0 0 1 2 1 0 0 0 14 15 1 0 0 0 5 4 1 0 0 0 15 16 2 0 0 0 4 1 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 10 2 0 0 0 14 18 1 0 0 0 6 7 2 0 0 0 1 19 1 0 0 0 7 8 1 0 0 0 19 20 1 0 0 0 8 9 2 0 0 0 20 21 1 0 0 0 9 10 1 0 0 0 20 22 2 0 0 0 5 6 1 0 0 0 21 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 23 25 2 0 0 0 11 12 1 0 0 0 24 26 1 0 0 0 2 3 2 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 19 28 1 0 0 0 M END > 6.53165266958784 > 5.51427857351842 $$$$ 11280715192D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 5.6417 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 7.7792 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.2125 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.0542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7500 -1.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.7667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 9.1917 -2.8125 0.0000 F 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4917 -6.9542 0.0000 O 0 0 0 0 0 0 0 0 0 2.7792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 6 2 0 0 0 16 8 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 13 1 0 0 0 20 16 2 0 0 0 21 17 1 0 0 0 22 11 1 0 0 0 23 12 1 0 0 0 24 22 1 0 0 0 25 23 1 0 0 0 7 12 1 0 0 0 15 4 1 0 0 0 17 13 1 0 0 0 M END > 6.27 > 6.26760624017703 $$$$ 11280715212D 1 1.00000 0.00000 0 31 33 0 0 0 999 V2000 7.3667 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 8.0792 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 7.3667 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 6.6542 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 8.0792 -6.5042 0.0000 N 0 0 0 0 0 0 0 0 0 6.6542 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8000 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 3.0875 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 8.0792 -4.0250 0.0000 N 0 0 0 0 0 0 0 0 0 5.2167 -4.8542 0.0000 N 0 0 0 0 0 0 0 0 0 4.5125 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 9.5167 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 10.2292 -4.4417 0.0000 N 0 0 0 0 0 0 0 0 0 8.7917 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 9.5042 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 4.5125 -6.0917 0.0000 O 0 0 0 0 0 0 0 0 0 10.2167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 -3.2000 0.0000 N 0 0 3 0 0 0 0 0 0 2.3667 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 5.2250 -6.5042 0.0000 O 0 0 0 0 0 0 0 0 0 10.9292 -4.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 9.5042 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 10.2167 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 1.6500 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 3.0750 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 5.2250 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 13 1 0 0 0 10 9 3 0 0 0 11 2 1 0 0 0 12 6 1 0 0 0 13 12 1 0 0 0 14 4 1 0 0 0 15 6 2 0 0 0 16 14 3 0 0 0 17 7 2 0 0 0 18 11 1 0 0 0 19 18 2 0 0 0 20 13 2 0 0 0 21 19 1 0 0 0 22 23 1 0 0 0 23 10 1 0 0 0 24 15 1 0 0 0 25 21 1 0 0 0 26 27 2 0 0 0 27 18 1 0 0 0 28 26 1 0 0 0 29 22 1 0 0 0 30 22 1 0 0 0 31 24 1 0 0 0 8 15 1 0 0 0 17 4 1 0 0 0 21 28 2 0 0 0 M END > 7.05 > 6.74472749489669 $$$$ SciTegic01161211253D 33 35 0 0 0 0 999 V2000 1.9402 1.4625 0.0000 C 0 0 1.9391 0.6352 0.0000 C 0 0 2.6539 0.2223 0.0000 C 0 0 2.6521 1.8753 0.0000 C 0 0 3.3675 1.4662 0.0000 C 0 0 3.3682 0.6393 0.0000 C 0 0 4.0835 0.2284 0.0000 N 0 0 4.7986 0.6431 0.0000 C 0 0 4.7938 1.4731 0.0000 N 0 0 4.0779 1.8803 0.0000 C 0 0 1.2257 1.8749 0.0000 O 0 0 4.0735 2.7053 0.0000 N 0 0 4.7858 3.1216 0.0000 C 0 0 0.5113 1.4622 0.0000 C 0 0 -0.2033 1.8745 0.0000 C 0 0 -0.9176 1.4619 0.0000 C 0 0 -1.6322 1.8742 0.0000 C 0 0 -2.3466 1.4615 0.0000 C 0 0 -3.0612 1.8738 0.0000 C 0 0 -3.7755 1.4612 0.0000 C 0 0 -4.4901 1.8735 0.0000 N 0 0 -3.7753 0.6362 0.0000 O 0 0 -5.2045 1.4608 0.0000 O 0 0 5.5025 2.7129 0.0000 C 0 0 5.5016 1.8906 0.0000 C 0 0 6.2174 1.4819 0.0000 C 0 0 6.9307 1.8983 0.0000 C 0 0 6.9236 2.7275 0.0000 C 0 0 6.2072 3.1324 0.0000 C 0 0 1.2243 0.2232 0.0000 O 0 0 0.5101 0.6363 0.0000 C 0 0 7.6344 3.1463 0.0000 F 0 0 7.6478 1.4905 0.0000 Cl 0 0 15 16 1 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 1 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 20 22 2 0 21 23 1 0 1 11 1 0 13 24 1 0 2 3 1 0 24 25 2 0 10 12 1 0 25 26 1 0 5 6 1 0 26 27 2 0 12 13 1 0 27 28 1 0 3 6 2 0 28 29 2 0 29 24 1 0 11 14 1 0 2 30 1 0 6 7 1 0 30 31 1 0 14 15 1 0 28 32 1 0 1 2 2 0 27 33 1 0 M END > 7.14266750356873 > 6.32039042822024 $$$$ SciTegic03161210572D 37 40 0 0 0 0 999 V2000 1.3046 -9.5131 0.0000 C 0 0 1.7144 -10.2318 0.0000 C 0 0 2.5399 -10.2353 0.0000 C 0 0 2.9566 -9.5207 0.0000 C 0 0 2.5417 -8.8012 0.0000 C 0 0 1.7176 -8.8013 0.0000 C 0 0 2.9494 -10.9515 0.0000 Cl 0 0 3.7815 -9.5227 0.0000 O 0 0 4.1958 -8.8093 0.0000 C 0 0 5.0208 -8.8113 0.0000 C 0 0 0.4796 -9.5100 0.0000 N 0 0 0.0644 -10.2229 0.0000 C 0 0 -0.7596 -10.2151 0.0000 C 0 0 -1.1747 -10.9271 0.0000 C 0 0 -0.7648 -11.6441 0.0000 N 0 0 0.0645 -11.6446 0.0000 C 0 0 0.4758 -10.9319 0.0000 N 0 0 5.4282 -9.5265 0.0000 C 0 0 6.2525 -9.5288 0.0000 C 0 0 6.6675 -8.8148 0.0000 C 0 0 6.2524 -8.0970 0.0000 C 0 0 5.4295 -8.0982 0.0000 C 0 0 -1.9997 -10.9236 0.0000 C 0 0 -1.1672 -9.4978 0.0000 C 0 0 -1.5769 -8.7811 0.0000 C 0 0 6.6629 -10.2445 0.0000 F 0 0 -1.9864 -8.0649 0.0000 C 0 0 -1.5681 -7.3552 0.0000 C 0 0 -1.9769 -6.6395 0.0000 C 0 0 -2.8028 -6.6355 0.0000 C 0 0 -3.2182 -7.3533 0.0000 C 0 0 -2.8070 -8.0661 0.0000 C 0 0 -3.2132 -5.9199 0.0000 C 0 0 -4.0382 -5.9175 0.0000 N 0 0 -4.4486 -5.2018 0.0000 C 0 0 -5.2736 -5.1994 0.0000 C 0 0 -4.0340 -4.4885 0.0000 C 0 0 10 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 1 2 2 0 27 28 2 0 13 14 1 0 28 29 1 0 3 7 1 0 29 30 2 0 14 15 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 15 16 1 0 30 33 1 0 4 8 1 0 33 34 1 0 16 17 2 0 34 35 1 0 17 12 1 0 35 36 1 0 35 37 1 0 M END > 8.52287874528034 > 7.74472749489669 $$$$ CDK 6/4/10,11:42 23 24 0 0 0 0 0 0 0 0999 V2000 8.3753 -10.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9893 -11.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4284 -12.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2575 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6413 -11.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1956 -10.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4654 -11.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8455 -10.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6697 -10.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4014 -9.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1109 -11.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9343 -11.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3152 -10.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8666 -9.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0447 -9.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1393 -10.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5844 -11.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4085 -11.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7876 -10.4161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.5185 -9.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3426 -9.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7218 -8.9887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6987 -12.8431 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 16 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 4 23 1 0 0 0 0 M END > 5.10679324694015 > 5.00217691925427 $$$$ CDK 6/4/10,11:42 17 18 0 0 0 0 0 0 0 0999 V2000 3.9607 -5.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -6.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 -6.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 -6.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 -4.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1057 -6.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -6.1948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5345 -6.6062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 -6.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0274 -6.4527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5155 -5.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0339 -5.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2481 -5.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 -4.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 -4.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 -6.6095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 5 16 1 0 0 0 0 7 8 2 0 0 0 0 2 17 1 0 0 0 0 M END > 6.01322826573375 > 5.44490555142168 $$$$ 05080814032D 1 1.00000 0.00000 0 27 31 0 0 0 999 V2000 2.9275 -10.3577 0.0000 C 0 0 0 0 0 0 0 0 0 2.8651 -9.0213 0.0000 C 0 0 0 0 0 0 0 0 0 2.4110 -9.7122 0.0000 C 0 0 0 0 0 0 0 0 0 3.6626 -9.2399 0.0000 C 0 0 0 0 0 0 0 0 0 3.6998 -10.0670 0.0000 N 0 0 3 0 0 0 0 0 0 4.4334 -10.4465 0.0000 N 0 0 0 0 0 0 0 0 0 5.1304 -10.0001 0.0000 C 0 0 0 0 0 0 0 0 0 5.0890 -9.1701 0.0000 N 0 0 0 0 0 0 0 0 0 4.3550 -8.7943 0.0000 C 0 0 0 0 0 0 0 0 0 2.5737 -8.2491 0.0000 C 0 0 0 0 0 0 0 0 0 4.3143 -7.9700 0.0000 N 0 0 0 0 0 0 0 0 0 5.0078 -7.5226 0.0000 C 0 0 0 0 0 0 0 0 0 5.7428 -7.9038 0.0000 C 0 0 0 0 0 0 0 0 0 5.6563 -6.2554 0.0000 C 0 0 0 0 0 0 0 0 0 4.9663 -6.7043 0.0000 C 0 0 0 0 0 0 0 0 0 6.3973 -6.6326 0.0000 C 0 0 0 0 0 0 0 0 0 6.4328 -7.4544 0.0000 C 0 0 0 0 0 0 0 0 0 7.2253 -7.6746 0.0000 C 0 0 0 0 0 0 0 0 0 7.6798 -6.9889 0.0000 N 0 0 0 0 0 0 0 0 0 7.1680 -6.3449 0.0000 N 0 0 3 0 0 0 0 0 0 7.3889 -5.5498 0.0000 C 0 0 0 0 0 0 0 0 0 8.1881 -5.3434 0.0000 C 0 0 0 0 0 0 0 0 0 8.7646 -5.9333 0.0000 C 0 0 0 0 0 0 0 0 0 9.5631 -5.7276 0.0000 N 0 0 0 0 0 0 0 0 0 9.7847 -4.9316 0.0000 C 0 0 0 0 0 0 0 0 0 9.2017 -4.3415 0.0000 C 0 0 0 0 0 0 0 0 0 8.4054 -4.5503 0.0000 C 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 2 3 1 0 0 0 16 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 M END > 5.74472749489669 > 6.60205999132796 $$$$ 11280715542D 1 1.00000 0.00000 0 47 52 0 0 0 999 V2000 0.3673 -25.8752 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0115 -25.1481 0.0000 N 0 0 3 0 0 0 0 0 0 -0.8368 -25.1131 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2118 -24.3868 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0373 -24.3517 0.0000 S 0 0 3 0 0 0 0 0 0 -2.0748 -25.1742 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0026 -23.5225 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8646 -24.3122 0.0000 C 0 0 0 0 0 0 0 0 0 3.2170 -26.5675 0.0000 C 0 0 0 0 0 0 0 0 0 3.2158 -27.3947 0.0000 C 0 0 0 0 0 0 0 0 0 3.9302 -27.8075 0.0000 C 0 0 0 0 0 0 0 0 0 3.9286 -26.1548 0.0000 C 0 0 0 0 0 0 0 0 0 4.6433 -26.5641 0.0000 C 0 0 0 0 0 0 0 0 0 4.6440 -27.3906 0.0000 C 0 0 0 0 0 0 0 0 0 5.3588 -27.8015 0.0000 N 0 0 0 0 0 0 0 0 0 6.0737 -27.3871 0.0000 C 0 0 0 0 0 0 0 0 0 6.0690 -26.5575 0.0000 N 0 0 0 0 0 0 0 0 0 5.3536 -26.1503 0.0000 C 0 0 0 0 0 0 0 0 0 5.3494 -25.3253 0.0000 N 0 0 0 0 0 0 0 0 0 6.0617 -24.9091 0.0000 C 0 0 0 0 0 0 0 0 0 6.7755 -25.3180 0.0000 C 0 0 0 0 0 0 0 0 0 7.4873 -24.9026 0.0000 C 0 0 0 0 0 0 0 0 0 7.4836 -24.0768 0.0000 C 0 0 0 0 0 0 0 0 0 6.7620 -23.6681 0.0000 C 0 0 0 0 0 0 0 0 0 6.0530 -24.0858 0.0000 C 0 0 0 0 0 0 0 0 0 8.1954 -23.6597 0.0000 O 0 0 0 0 0 0 0 0 0 8.9125 -24.0676 0.0000 C 0 0 0 0 0 0 0 0 0 9.6244 -23.6505 0.0000 C 0 0 0 0 0 0 0 0 0 10.3391 -24.0610 0.0000 C 0 0 0 0 0 0 0 0 0 11.0505 -23.6446 0.0000 C 0 0 0 0 0 0 0 0 0 11.0457 -22.8188 0.0000 C 0 0 0 0 0 0 0 0 0 10.3235 -22.4110 0.0000 C 0 0 0 0 0 0 0 0 0 9.6151 -22.8298 0.0000 C 0 0 0 0 0 0 0 0 0 2.5023 -26.1552 0.0000 C 0 0 0 0 0 0 0 0 0 2.4155 -25.3349 0.0000 C 0 0 0 0 0 0 0 0 0 1.6085 -25.1637 0.0000 C 0 0 0 0 0 0 0 0 0 1.1962 -25.8784 0.0000 C 0 0 0 0 0 0 0 0 0 1.7486 -26.4912 0.0000 O 0 0 0 0 0 0 0 0 0 11.7674 -24.0530 0.0000 F 0 0 0 0 0 0 0 0 0 8.2037 -25.3118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.4313 -24.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0.0498 -23.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0.4938 -23.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0.1129 -22.2949 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7122 -22.2590 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1550 -22.9601 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7716 -23.6883 0.0000 C 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 23 24 2 0 0 0 12 9 2 0 0 0 24 25 1 0 0 0 25 20 2 0 0 0 1 2 1 0 0 0 23 26 1 0 0 0 5 7 2 0 0 0 26 27 1 0 0 0 13 14 1 0 0 0 27 28 1 0 0 0 3 4 1 0 0 0 28 29 2 0 0 0 14 15 2 0 0 0 29 30 1 0 0 0 5 8 1 0 0 0 30 31 2 0 0 0 15 16 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 16 17 2 0 0 0 9 34 1 0 0 0 34 35 2 0 0 0 4 5 1 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 9 10 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 34 1 0 0 0 37 1 1 0 0 0 18 19 1 0 0 0 30 39 1 0 0 0 2 3 1 0 0 0 22 40 1 0 0 0 19 20 1 0 0 0 2 41 1 0 0 0 10 11 2 0 0 0 41 42 1 0 0 0 20 21 1 0 0 0 42 43 2 0 0 0 11 14 1 0 0 0 43 44 1 0 0 0 21 22 2 0 0 0 44 45 2 0 0 0 5 6 2 0 0 0 45 46 1 0 0 0 22 23 1 0 0 0 46 47 2 0 0 0 47 42 1 0 0 0 M END > 7.04575749056067 > 6.85078088734462 $$$$ 11280715222D 1 1.00000 0.00000 0 35 39 0 1 0 999 V2000 2.3500 -2.8167 0.0000 N 0 0 0 0 0 0 0 0 0 1.5667 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 -1.4792 0.0000 S 0 0 0 0 0 0 0 0 0 3.6667 -2.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0.8542 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0.8500 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 5.3125 -2.1667 0.0000 N 0 0 3 0 0 0 0 0 0 -0.5708 -0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 4.0792 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 4.0750 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 1.1625 0.0000 C 0 0 2 0 0 0 0 0 0 4.9042 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.8917 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 -2.8667 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5833 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5708 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3000 -4.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0.1417 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 6.1375 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2750 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 15 2 0 0 0 9 8 1 0 0 0 10 3 1 0 0 0 11 18 1 0 0 0 12 24 2 0 0 0 13 6 1 0 0 0 14 6 1 0 0 0 15 7 1 0 0 0 16 9 1 0 0 0 17 13 1 0 0 0 18 14 1 0 0 0 19 10 1 0 0 0 20 10 2 0 0 0 21 16 1 0 0 0 22 6 1 0 0 0 23 26 2 0 0 0 24 28 1 0 0 0 25 19 2 0 0 0 26 20 1 0 0 0 27 23 1 0 0 0 28 7 2 0 0 0 29 11 1 0 0 0 16 30 1 1 0 0 31 21 2 0 0 0 32 21 1 0 0 0 33 32 2 0 0 0 34 31 1 0 0 0 35 33 1 0 0 0 2 5 1 0 0 0 11 17 1 0 0 0 25 23 1 0 0 0 12 8 1 0 0 0 35 34 2 0 0 0 M END > 6.55284196865778 > 6.55284196865778 $$$$ SciTegic 2D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 3.5109 -2.1881 0.0000 C 0 0 2.7572 -1.8526 0.0000 S 0 0 2.0036 -1.5170 0.0000 O 0 0 2.4217 -2.6062 0.0000 O 0 0 3.0928 -1.0989 0.0000 C 0 0 3.9133 -1.0126 0.0000 C 0 0 4.2488 -0.2590 0.0000 N 0 0 5.0693 -0.1727 0.0000 C 0 0 5.4049 0.5809 0.0000 C 0 0 4.9924 1.2954 0.0000 C 0 0 5.5444 1.9085 0.0000 C 0 0 6.2981 1.5730 0.0000 C 0 0 6.2119 0.7525 0.0000 O 0 0 7.0126 1.9855 0.0000 C 0 0 7.0126 2.8105 0.0000 C 0 0 7.7270 3.2230 0.0000 C 0 0 8.4415 2.8105 0.0000 C 0 0 9.1560 3.2230 0.0000 N 0 0 9.8704 2.8105 0.0000 C 0 0 9.8704 1.9855 0.0000 N 0 0 9.1560 1.5730 0.0000 C 0 0 9.1560 0.7480 0.0000 N 0 0 8.4415 0.3355 0.0000 C 0 0 7.7270 0.7480 0.0000 C 0 0 7.0126 0.3355 0.0000 C 0 0 7.0126 -0.4895 0.0000 C 0 0 6.2981 -0.9020 0.0000 O 0 0 6.2981 -1.7270 0.0000 C 0 0 5.5836 -2.1395 0.0000 C 0 0 5.5836 -2.9645 0.0000 C 0 0 4.8691 -3.3770 0.0000 C 0 0 4.1547 -2.9645 0.0000 C 0 0 4.1547 -2.1395 0.0000 C 0 0 4.8691 -1.7270 0.0000 C 0 0 7.7270 -0.9020 0.0000 C 0 0 7.7270 -1.7270 0.0000 Cl 0 0 8.4415 -0.4895 0.0000 C 0 0 8.4415 1.9855 0.0000 C 0 0 7.7270 1.5730 0.0000 C 0 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 30 35 1 0 27 36 1 0 36 37 1 0 36 38 2 0 24 38 1 0 22 39 1 0 18 39 1 0 39 40 2 0 15 40 1 0 M END > > $$$$ 11280715502D 1 1.00000 0.00000 0 31 34 0 0 0 999 V2000 3.2008 -17.7165 0.0000 C 0 0 0 0 0 0 0 0 0 3.9151 -17.3040 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0680 -20.2026 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0692 -21.0299 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3544 -21.4428 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3562 -19.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0.3591 -20.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0.3599 -21.0257 0.0000 C 0 0 0 0 0 0 0 0 0 1.0751 -21.4367 0.0000 N 0 0 0 0 0 0 0 0 0 1.7901 -21.0219 0.0000 C 0 0 0 0 0 0 0 0 0 1.7854 -20.1921 0.0000 N 0 0 0 0 0 0 0 0 0 1.0695 -19.7848 0.0000 C 0 0 0 0 0 0 0 0 0 1.0651 -18.9600 0.0000 N 0 0 0 0 0 0 0 0 0 1.7774 -18.5437 0.0000 C 0 0 0 0 0 0 0 0 0 2.4929 -18.9579 0.0000 C 0 0 0 0 0 0 0 0 0 3.2047 -18.5423 0.0000 C 0 0 0 0 0 0 0 0 0 2.4791 -17.3080 0.0000 C 0 0 0 0 0 0 0 0 0 1.7704 -17.7259 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7826 -19.7903 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4968 -20.2030 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2114 -19.7906 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4966 -21.0279 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9289 -19.3777 0.0000 C 0 0 0 0 0 0 0 0 0 2.4718 -16.4831 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.6439 -18.9662 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6450 -18.1412 0.0000 N 0 0 3 0 0 0 0 0 0 -3.9322 -17.7262 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9314 -16.9048 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6446 -16.4895 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3602 -16.9016 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3627 -17.7292 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 15 16 1 0 0 0 16 1 2 0 0 0 4 5 2 0 0 0 1 17 1 0 0 0 8 9 2 0 0 0 17 18 2 0 0 0 18 14 1 0 0 0 5 8 1 0 0 0 3 19 1 0 0 0 9 10 1 0 0 0 19 20 1 0 0 0 1 2 1 0 0 0 20 21 1 0 0 0 10 11 2 0 0 0 20 22 2 0 0 0 7 6 1 0 0 0 21 23 3 0 0 0 11 12 1 0 0 0 17 24 1 0 0 0 12 7 2 0 0 0 23 25 1 0 0 0 6 3 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 3 4 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 M END > 7.50863830616573 > 6.7619538968712 $$$$ SciTegic01161211252D 43 48 0 0 0 0 999 V2000 3.8714 -5.3336 0.0000 C 0 0 3.8454 -6.1605 0.0000 C 0 0 4.5478 -6.5950 0.0000 C 0 0 5.2764 -6.2031 0.0000 C 0 0 5.2985 -5.3728 0.0000 C 0 0 4.5957 -4.9423 0.0000 C 0 0 5.9796 -6.6337 0.0000 C 0 0 5.9983 -7.4592 0.0000 C 0 0 6.7581 -6.3608 0.0000 N 0 0 7.2585 -7.0166 0.0000 C 0 0 6.7914 -7.6947 0.0000 N 0 0 7.2919 -8.3486 0.0000 C 0 0 8.0686 -8.0747 0.0000 C 0 0 8.0478 -7.2514 0.0000 S 0 0 5.2927 -7.8843 0.0000 C 0 0 4.5706 -7.4826 0.0000 C 0 0 3.8637 -7.9071 0.0000 C 0 0 5.3085 -8.7059 0.0000 N 0 0 4.6048 -9.1326 0.0000 C 0 0 3.8740 -8.7338 0.0000 N 0 0 4.6237 -9.9574 0.0000 N 0 0 3.9164 -10.3828 0.0000 C 0 0 3.1994 -9.9805 0.0000 C 0 0 2.4926 -10.4051 0.0000 C 0 0 2.5070 -11.2311 0.0000 C 0 0 3.2341 -11.6305 0.0000 C 0 0 3.9376 -11.2037 0.0000 C 0 0 1.8006 -11.6573 0.0000 C 0 0 1.0780 -11.2587 0.0000 C 0 0 0.3715 -11.6848 0.0000 N 0 0 -0.3510 -11.2862 0.0000 C 0 0 0.3874 -12.5100 0.0000 C 0 0 4.6181 -4.1176 0.0000 N 0 0 3.9187 -3.6794 0.0000 C 0 0 3.9482 -2.8550 0.0000 C 0 0 3.1899 -4.0662 0.0000 O 0 0 4.6795 -2.4710 0.0000 C 0 0 4.7093 -1.6471 0.0000 C 0 0 4.0095 -1.2085 0.0000 C 0 0 3.2779 -1.5996 0.0000 C 0 0 3.2516 -2.4221 0.0000 C 0 0 2.5242 -2.8115 0.0000 F 0 0 5.3778 -2.9106 0.0000 F 0 0 13 14 1 0 19 21 1 0 14 10 1 0 21 22 1 0 1 2 2 0 22 23 2 0 3 4 2 0 23 24 1 0 15 16 2 0 24 25 2 0 25 26 1 0 16 17 1 0 26 27 2 0 27 22 1 0 17 20 2 0 8 11 1 0 19 18 2 0 25 28 1 0 18 15 1 0 28 29 1 0 8 15 1 0 29 30 1 0 19 20 1 0 30 31 1 0 10 9 2 0 30 32 1 0 6 33 1 0 9 7 1 0 4 7 1 0 10 11 1 0 4 5 1 0 2 3 1 0 5 6 2 0 6 1 1 0 7 8 2 0 11 12 1 0 12 13 2 0 33 34 1 0 34 35 1 0 34 36 2 0 35 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 35 1 0 41 42 1 0 37 43 1 0 M END > 6.65757731917779 > 8.36653154442041 $$$$ 11280714512D 1 1.00000 0.00000 0 34 37 0 0 0 999 V2000 -0.0708 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0.6417 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0.6417 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7833 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.3500 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2125 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3625 -2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7750 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9333 -4.5542 0.0000 N 0 0 3 0 0 0 0 0 0 2.0667 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9250 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3625 -5.3792 0.0000 O 0 0 0 0 0 0 0 0 0 2.7625 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 0.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.0542 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 -2.2208 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9333 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3583 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 4 2 0 0 0 8 3 2 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 11 8 1 0 0 0 12 14 1 0 0 0 13 6 1 0 0 0 14 17 2 0 0 0 15 29 1 0 0 0 16 13 2 0 0 0 17 9 1 0 0 0 18 23 1 0 0 0 19 8 1 0 0 0 20 10 1 0 0 0 21 10 2 0 0 0 22 32 1 0 0 0 23 27 2 0 0 0 24 19 2 0 0 0 25 20 2 0 0 0 26 12 1 0 0 0 27 17 1 0 0 0 28 18 1 0 0 0 29 34 1 0 0 0 30 15 1 0 0 0 31 15 1 0 0 0 32 31 1 0 0 0 33 30 1 0 0 0 34 24 1 0 0 0 11 6 2 0 0 0 16 7 1 0 0 0 12 18 2 0 0 0 33 22 1 0 0 0 M END > 9.79588001734407 > 7.92081875395237 $$$$ 02060813472D 1 1.00000 0.00000 0 37 42 0 0 0 999 V2000 -1.2875 -10.1973 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2875 -8.8631 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7746 -9.5302 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5437 -8.0773 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5058 -9.1193 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5058 -9.9411 0.0000 N 0 0 3 0 0 0 0 0 0 0.2115 -10.3563 0.0000 N 0 0 0 0 0 0 0 0 0 0.9247 -9.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0.9247 -9.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0.2115 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0.2115 -7.8823 0.0000 N 0 0 0 0 0 0 0 0 0 0.9247 -7.4672 0.0000 C 0 0 0 0 0 0 0 0 0 1.6378 -7.8823 0.0000 C 0 0 0 0 0 0 0 0 0 1.6378 -6.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0.9247 -6.6453 0.0000 C 0 0 0 0 0 0 0 0 0 2.3510 -6.6453 0.0000 C 0 0 0 0 0 0 0 0 0 2.3510 -7.4672 0.0000 C 0 0 0 0 0 0 0 0 0 3.1368 -7.7233 0.0000 C 0 0 0 0 0 0 0 0 0 3.6198 -7.0563 0.0000 N 0 0 0 0 0 0 0 0 0 3.1368 -6.3892 0.0000 N 0 0 3 0 0 0 0 0 0 3.3889 -5.6034 0.0000 C 0 0 0 0 0 0 0 0 0 4.2037 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.7259 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 5.5407 -5.9864 0.0000 C 0 0 0 0 0 0 0 0 0 5.8334 -5.2181 0.0000 C 0 0 0 0 0 0 0 0 0 5.3154 -4.5784 0.0000 C 0 0 0 0 0 0 0 0 0 4.5005 -4.7067 0.0000 C 0 0 0 0 0 0 0 0 0 6.0587 -6.6262 0.0000 F 0 0 0 0 0 0 0 0 0 -2.3508 -7.9055 0.0000 N 0 0 3 0 0 0 0 0 0 -2.6046 -7.1219 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4078 -6.9490 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9635 -7.5595 0.0000 N 0 0 3 0 0 0 0 0 0 -3.7102 -8.3459 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9013 -8.5217 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7667 -7.3854 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0176 -6.6028 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3191 -7.9940 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 5 2 2 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 2 4 1 0 0 0 32 35 1 0 0 0 5 6 1 0 0 0 35 36 2 0 0 0 6 7 1 0 0 0 35 37 1 0 0 0 M END > 6.14874165128093 > 6.21467016498923 $$$$ 11280715422D 1 1.00000 0.00000 0 42 45 0 0 0 999 V2000 -0.6833 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0125 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6625 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0333 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0083 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3625 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7083 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 1.3375 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0333 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3833 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3250 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 4.0500 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 1.9917 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7375 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7375 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.3125 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 4.6250 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3833 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 1.3167 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 0.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.6417 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0750 -0.6542 0.0000 N 0 0 3 0 0 0 0 0 0 -2.7208 -1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 4.4625 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4083 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7542 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0750 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7208 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 5.0375 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3833 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 5.5167 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 7 2 0 0 0 18 24 1 0 0 0 19 9 1 0 0 0 20 27 1 0 0 0 21 20 1 0 0 0 22 14 1 0 0 0 23 22 2 0 0 0 24 21 1 0 0 0 25 18 2 0 0 0 26 14 2 0 0 0 27 29 2 0 0 0 28 15 1 0 0 0 29 19 1 0 0 0 30 33 1 0 0 0 31 12 1 0 0 0 32 25 1 0 0 0 33 23 1 0 0 0 34 18 1 0 0 0 35 25 1 0 0 0 36 30 1 0 0 0 37 30 1 0 0 0 38 31 1 0 0 0 39 32 1 0 0 0 40 38 1 0 0 0 41 34 2 0 0 0 42 41 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 20 15 2 0 0 0 42 35 2 0 0 0 M END > 7.50863830616573 > 7.35654732351381 $$$$ 11280715352D 1 1.00000 0.00000 0 37 41 0 0 0 999 V2000 -0.6458 -0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 2.2667 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5708 -1.3792 0.0000 S 0 0 3 0 0 0 0 0 0 0.1292 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1708 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7208 0.8833 0.0000 S 0 0 0 0 0 0 0 0 0 3.7000 -0.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0.0792 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 2.2667 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1958 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 -1.7917 0.0000 N 0 0 0 0 0 0 0 0 0 3.7000 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8333 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9583 -2.1167 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9958 0.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0.8417 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 5.8292 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3708 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3125 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.8292 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 4.4042 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 7.2542 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 7.2542 4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 7.9750 3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 7.9750 4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 3 2 1 0 0 0 4 14 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 11 1 0 0 0 8 6 1 0 0 0 9 3 2 0 0 0 10 5 2 0 0 0 11 5 1 0 0 0 12 3 1 0 0 0 13 21 2 0 0 0 14 24 1 0 0 0 15 13 1 0 0 0 16 15 2 0 0 0 17 4 2 0 0 0 18 4 2 0 0 0 19 6 1 0 0 0 20 11 2 0 0 0 21 20 1 0 0 0 22 12 1 0 0 0 23 25 1 0 0 0 24 19 1 0 0 0 25 30 1 0 0 0 26 4 1 0 0 0 27 23 1 0 0 0 28 22 2 0 0 0 29 22 1 0 0 0 30 29 2 0 0 0 31 28 1 0 0 0 32 27 1 0 0 0 33 32 2 0 0 0 34 32 1 0 0 0 35 34 2 0 0 0 36 33 1 0 0 0 37 35 1 0 0 0 8 10 1 0 0 0 13 2 1 0 0 0 9 16 1 0 0 0 25 31 2 0 0 0 37 36 2 0 0 0 M END > 7.55284196865778 > 7.55284196865778 $$$$ 11280715482D 1 1.00000 0.00000 0 26 29 0 0 0 999 V2000 0.7417 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 -1.9792 0.0000 N 0 0 3 0 0 0 0 0 0 -0.0458 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0458 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -1.1542 0.0000 N 0 0 0 0 0 0 0 0 0 1.4542 -2.3917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3583 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 0.9083 0.0000 N 0 0 0 0 0 0 0 0 0 1.4542 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.1667 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 4.3750 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 3.5917 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.3750 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7708 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 2.8667 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7708 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 2.1542 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5958 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1083 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0083 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 2 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 18 2 0 0 0 11 5 1 0 0 0 12 7 1 0 0 0 13 17 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 16 11 1 0 0 0 17 16 1 0 0 0 18 13 1 0 0 0 19 9 2 0 0 0 20 23 1 0 0 0 21 4 1 0 0 0 22 9 1 0 0 0 23 16 2 0 0 0 24 22 1 0 0 0 25 21 1 0 0 0 26 24 1 0 0 0 2 6 2 0 0 0 8 12 2 0 0 0 15 13 1 0 0 0 10 14 1 0 0 0 M END > 7.30102999566398 > 5.48148606012211 $$$$ CDK 6/4/10,11:41 41 46 0 0 0 0 0 0 0 0999 V2000 0.0401 -22.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -23.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -23.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -21.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -22.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 -23.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -23.5163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -23.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -22.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 -21.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -23.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -23.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 -21.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -21.0349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -20.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -21.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -20.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -19.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -19.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 -19.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0246 -19.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 -19.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 -18.5478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -18.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 -19.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 -19.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5655 -18.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 -17.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 -17.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -22.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 -21.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 -22.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -21.8747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -21.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 -20.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9514 -21.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 -21.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 -22.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6630 -20.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 -18.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 -18.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 21 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 1 13 1 0 0 0 0 26 27 2 0 0 0 0 3 6 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 6 7 1 0 0 0 0 10 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 5 4 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 13 30 1 0 0 0 0 4 1 1 0 0 0 0 30 31 1 0 0 0 0 18 19 1 0 0 0 0 31 32 1 0 0 0 0 9 10 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 21 22 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 22 25 1 0 0 0 0 36 39 1 0 0 0 0 24 23 1 0 0 0 0 19 40 1 0 0 0 0 23 21 1 0 0 0 0 40 41 1 0 0 0 0 M END > 7.82390874094432 > 7.32790214206428 $$$$ 05270816392D 1 1.00000 0.00000 0 34 37 0 1 0 999 V2000 -3.0340 0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0351 -0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3234 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3252 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6088 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6080 -0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8917 -1.1748 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1756 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1804 0.0686 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8974 0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9016 1.3038 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1884 1.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0.5247 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 1.2376 1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 1.2336 2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0.5110 2.9590 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1989 2.5387 0.0000 C 0 0 0 0 0 0 0 0 0 1.9464 2.9677 0.0000 O 0 0 0 0 0 0 0 0 0 2.6604 2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3277 1.2988 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0403 1.7073 0.0000 C 0 0 2 0 0 0 0 0 0 -3.0426 2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7545 1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4712 1.7031 0.0000 N 0 0 3 0 0 0 0 0 0 -3.7520 0.4689 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4737 2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1854 1.2902 0.0000 C 0 0 0 0 0 0 0 0 0 1.9550 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 2.6618 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 1.3271 0.0000 N 0 0 0 0 0 0 0 0 0 4.0929 1.7426 0.0000 C 0 0 0 0 0 0 0 0 0 4.0849 2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 3.3669 2.9786 0.0000 C 0 0 0 0 0 0 0 0 0 4.8117 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 4 2 0 0 0 15 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 4 20 1 0 0 0 9 10 2 0 0 0 20 21 1 0 0 0 10 5 1 0 0 0 21 22 1 1 0 0 21 23 1 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 2 3 1 0 0 0 23 25 2 0 0 0 11 12 1 0 0 0 24 26 1 0 0 0 5 6 1 0 0 0 24 27 1 0 0 0 12 13 2 0 0 0 14 28 1 0 0 0 3 6 2 0 0 0 19 29 2 0 0 0 13 14 1 0 0 0 29 30 1 0 0 0 6 7 1 0 0 0 30 31 2 0 0 0 14 15 2 0 0 0 31 32 1 0 0 0 1 2 2 0 0 0 32 33 2 0 0 0 33 19 1 0 0 0 15 16 1 0 0 0 31 34 1 0 0 0 M END > 5.95860731484178 > 9 $$$$ 08180812482D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 0.8201 -19.4451 0.0000 N 0 0 0 0 0 0 0 0 0 1.5394 -19.0317 0.0000 C 0 0 0 0 0 0 0 0 0 1.5362 -18.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0.8182 -17.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0.1071 -19.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0.1085 -18.2031 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6793 -17.9448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1682 -18.6156 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6819 -19.2870 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0757 -17.2213 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9004 -17.2029 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2969 -16.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0.8149 -16.9668 0.0000 N 0 0 0 0 0 0 0 0 0 1.5278 -16.5516 0.0000 C 0 0 0 0 0 0 0 0 0 2.2415 -16.9647 0.0000 C 0 0 0 0 0 0 0 0 0 2.9539 -16.5501 0.0000 C 0 0 0 0 0 0 0 0 0 2.9511 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 2.2300 -15.3148 0.0000 C 0 0 0 0 0 0 0 0 0 1.5206 -15.7318 0.0000 C 0 0 0 0 0 0 0 0 0 3.6634 -15.3082 0.0000 O 0 0 0 0 0 0 0 0 0 4.3800 -15.7169 0.0000 C 0 0 0 0 0 0 0 0 0 5.0923 -15.3007 0.0000 C 0 0 0 0 0 0 0 0 0 5.8069 -15.7118 0.0000 N 0 0 0 0 0 0 0 0 0 6.5187 -15.2963 0.0000 C 0 0 0 0 0 0 0 0 0 6.5148 -14.4704 0.0000 C 0 0 0 0 0 0 0 0 0 5.7932 -14.0619 0.0000 C 0 0 0 0 0 0 0 0 0 5.0843 -14.4798 0.0000 C 0 0 0 0 0 0 0 0 0 2.2239 -14.4899 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.1216 -16.4608 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5181 -15.7374 0.0000 N 0 0 3 0 0 0 0 0 0 -3.0914 -15.0337 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4843 -14.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3093 -14.2897 0.0000 N 0 0 3 0 0 0 0 0 0 -4.7399 -14.9946 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3455 -15.7221 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7030 -13.5647 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 9 5 1 0 0 0 17 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 1 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 1 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 4 13 1 0 0 0 18 28 1 0 0 0 2 3 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 14 15 2 0 0 0 3 4 2 0 0 0 15 16 1 0 0 0 6 7 1 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 16 17 2 0 0 0 33 36 1 0 0 0 M END > 7.85387196432176 > 8.39794000867204 $$$$ 08180812482D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 0.5680 -2.8032 0.0000 N 0 0 0 0 0 0 0 0 0 1.2872 -2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 1.2842 -1.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0.5660 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1450 -2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1435 -1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9313 -1.3031 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4201 -1.9737 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9338 -2.6452 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3277 -0.5796 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1525 -0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5489 0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3736 0.1808 0.0000 N 0 0 3 0 0 0 0 0 0 -3.7737 0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5948 0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0270 0.2235 0.0000 C 0 0 3 0 0 0 0 0 0 -4.6319 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8047 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8516 0.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0.5628 -0.3250 0.0000 N 0 0 0 0 0 0 0 0 0 1.2756 0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 1.9893 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 2.7016 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 2.6989 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 1.9779 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 1.2684 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 3.4112 1.3336 0.0000 O 0 0 0 0 0 0 0 0 0 4.1277 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 4.8400 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 5.5545 0.9299 0.0000 N 0 0 0 0 0 0 0 0 0 6.2663 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 6.2624 2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 5.5409 2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 4.8321 2.1619 0.0000 C 0 0 0 0 0 0 0 0 0 1.9717 2.1518 0.0000 O 0 0 0 0 0 0 0 0 0 2.6831 2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 9 5 1 0 0 0 4 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 1 1 0 0 0 24 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 1 0 0 0 2 3 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 3 4 2 0 0 0 31 32 2 0 0 0 6 7 1 0 0 0 32 33 1 0 0 0 7 8 2 0 0 0 33 34 2 0 0 0 34 29 1 0 0 0 13 18 1 0 0 0 25 35 1 0 0 0 14 15 1 0 0 0 35 36 1 0 0 0 M END > 6.98296666070122 > 7.76955107862173 $$$$ CDK 9/16/09,9:55 38 42 0 0 0 0 0 0 0 0999 V2000 11.3968 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1844 -2.3810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6614 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1686 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3871 -1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4865 -1.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7138 -0.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2910 -0.7009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8877 -1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3102 -1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1353 -1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6202 -2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6202 -1.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.4049 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4025 -2.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1130 -2.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8267 -2.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8252 -1.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1140 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1129 -0.0487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8269 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5396 -0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2530 0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2525 1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5324 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8218 1.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9680 -0.0487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.9659 1.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6815 1.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3949 1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1077 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8206 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8189 2.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0982 2.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3882 2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5360 1.1950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3675 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 6 11 3 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 12 13 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 24 28 1 0 0 0 0 13 16 1 0 0 0 0 25 29 1 0 0 0 0 15 14 1 0 0 0 0 29 30 1 0 0 0 0 14 12 1 0 0 0 0 30 31 1 0 0 0 0 5 7 1 6 0 0 0 31 32 2 0 0 0 0 2 3 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 33 34 2 0 0 0 0 7 8 1 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 3 4 1 0 0 0 0 33 37 1 0 0 0 0 17 18 2 0 0 0 0 9 38 1 0 0 0 0 M END > 7.30102999566398 > 7.69897000433602 $$$$ 11280715482D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 0.7417 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 -1.9792 0.0000 N 0 0 3 0 0 0 0 0 0 -0.0458 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0458 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -1.1542 0.0000 N 0 0 0 0 0 0 0 0 0 1.4542 -2.3917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3583 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.1667 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7708 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 2.8667 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 0.0833 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.7708 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 2.1542 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 1.7375 0.0000 F 0 0 0 0 0 0 0 0 0 -2.5958 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1083 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0083 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 2 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 5 1 0 0 0 11 7 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 10 1 0 0 0 15 17 1 0 0 0 16 9 2 0 0 0 17 21 2 0 0 0 18 4 1 0 0 0 19 12 1 0 0 0 20 9 1 0 0 0 21 14 1 0 0 0 22 15 1 0 0 0 23 20 1 0 0 0 24 18 1 0 0 0 25 23 1 0 0 0 2 6 2 0 0 0 8 11 2 0 0 0 12 15 2 0 0 0 M END > 7.04575749056067 > 5.55284196865778 $$$$ SciTegic05161214222D 26 29 0 0 0 0 999 V2000 8.6194 -14.2208 0.0000 C 0 0 8.6182 -15.0482 0.0000 C 0 0 9.3331 -15.4610 0.0000 C 0 0 10.0495 -15.0477 0.0000 C 0 0 10.0466 -14.2172 0.0000 C 0 0 9.3313 -13.8080 0.0000 C 0 0 10.7611 -15.4617 0.0000 C 0 0 10.7333 -16.2866 0.0000 N 0 0 11.5091 -16.5673 0.0000 N 0 0 12.0158 -15.9163 0.0000 C 0 0 11.5532 -15.2332 0.0000 C 0 0 12.8394 -15.9419 0.0000 C 0 0 13.2274 -16.6712 0.0000 C 0 0 14.0512 -16.6988 0.0000 C 0 0 14.4879 -15.9978 0.0000 C 0 0 14.0948 -15.2676 0.0000 C 0 0 13.2723 -15.2436 0.0000 C 0 0 11.7331 -17.3615 0.0000 C 0 0 11.2264 -18.0125 0.0000 N 0 0 11.6890 -18.6956 0.0000 C 0 0 12.4817 -18.4668 0.0000 C 0 0 12.5089 -17.6422 0.0000 S 0 0 11.4082 -19.4714 0.0000 O 0 0 7.9048 -13.8085 0.0000 O 0 0 7.1905 -14.2211 0.0000 C 0 0 15.3125 -16.0240 0.0000 F 0 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 24 25 1 0 6 1 1 0 15 26 1 0 M END > 5.22548303427145 > 5.09474395125155 $$$$ 11280715422D 1 1.00000 0.00000 0 42 46 0 1 0 999 V2000 -0.5833 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2958 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0208 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2958 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 3.8125 1.8958 0.0000 C 0 0 2 0 0 0 0 0 0 0.1375 0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7250 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 1.5750 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0208 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 0.3458 0.0000 N 0 0 0 0 0 0 0 0 0 2.2792 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4458 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 3.9542 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1625 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8833 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4458 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 1.5542 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8375 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3125 -0.5125 0.0000 N 0 0 3 0 0 0 0 0 0 -2.7333 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6000 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.4542 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3125 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -7.0292 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7333 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 11 1 1 0 0 10 2 1 0 0 0 11 16 1 0 0 0 12 6 1 0 0 0 13 4 1 0 0 0 14 6 2 0 0 0 15 13 3 0 0 0 16 28 1 0 0 0 17 20 1 0 0 0 18 12 1 0 0 0 19 9 1 0 0 0 20 22 2 0 0 0 21 7 2 0 0 0 22 10 1 0 0 0 23 19 2 0 0 0 24 18 1 0 0 0 25 24 2 0 0 0 26 9 1 0 0 0 27 18 2 0 0 0 28 31 2 0 0 0 29 26 1 0 0 0 30 17 1 0 0 0 31 22 1 0 0 0 32 34 1 0 0 0 33 14 1 0 0 0 34 25 1 0 0 0 35 19 1 0 0 0 36 23 1 0 0 0 37 32 1 0 0 0 38 32 1 0 0 0 39 33 1 0 0 0 40 39 1 0 0 0 41 35 2 0 0 0 42 41 1 0 0 0 14 8 1 0 0 0 21 4 1 0 0 0 16 17 2 0 0 0 29 23 1 0 0 0 42 36 2 0 0 0 M END > 6.39794000867204 > 5.0087739243075 $$$$ 11280715232D 1 1.00000 0.00000 0 26 27 0 0 0 999 V2000 0.9167 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0.2042 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2250 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9375 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9375 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5083 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -2.1167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5083 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2250 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 2.3500 -0.4542 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5083 -2.9500 0.0000 S 0 0 0 0 0 0 0 0 0 -1.2250 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6583 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 1.6292 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 -0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0.2042 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 2.3417 -5.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.6292 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0.2042 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5083 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 10 2 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 5 3 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 3 2 0 0 0 13 3 1 0 0 0 14 15 1 0 0 0 15 4 1 0 0 0 16 6 1 0 0 0 17 22 2 0 0 0 18 7 1 0 0 0 19 25 1 0 0 0 20 17 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 19 1 0 0 0 24 19 2 0 0 0 25 14 1 0 0 0 26 18 1 0 0 0 4 6 1 0 0 0 17 21 1 0 0 0 M END > 5.52287874528034 > 5.52287874528034 $$$$ SciTegic01161211242D 40 45 0 0 0 0 999 V2000 10.5576 -20.2827 0.0000 N 0 0 11.2490 -19.8403 0.0000 C 0 0 11.2090 -19.0163 0.0000 N 0 0 10.4776 -18.6347 0.0000 C 0 0 9.8267 -19.9094 0.0000 C 0 0 9.7865 -19.0808 0.0000 C 0 0 8.9860 -18.8629 0.0000 C 0 0 8.5314 -19.5570 0.0000 C 0 0 9.0510 -20.2036 0.0000 N 0 0 10.4396 -17.8105 0.0000 N 0 0 11.1343 -17.3655 0.0000 C 0 0 11.8650 -17.7471 0.0000 C 0 0 11.7839 -16.0990 0.0000 C 0 0 11.0927 -16.5456 0.0000 C 0 0 12.5216 -16.4778 0.0000 C 0 0 12.5589 -17.3010 0.0000 C 0 0 13.3534 -17.5199 0.0000 C 0 0 13.8071 -16.8320 0.0000 N 0 0 13.2930 -16.1880 0.0000 N 0 0 13.5122 -15.3926 0.0000 C 0 0 14.3106 -15.1847 0.0000 C 0 0 14.8901 -15.7757 0.0000 C 0 0 15.6879 -15.5684 0.0000 C 0 0 15.9077 -14.7723 0.0000 C 0 0 15.3236 -14.1836 0.0000 C 0 0 14.5281 -14.3940 0.0000 C 0 0 7.7074 -19.5970 0.0000 N 0 0 7.3300 -20.3306 0.0000 C 0 0 6.5060 -20.3706 0.0000 O 0 0 7.7767 -21.0242 0.0000 O 0 0 8.6934 -18.0916 0.0000 C 0 0 9.2151 -17.4525 0.0000 C 0 0 6.1286 -21.1042 0.0000 C 0 0 5.3046 -21.1442 0.0000 C 0 0 2 0 0 0 4.8571 -20.4533 0.0000 C 0 0 4.0366 -20.4912 0.0000 O 0 0 3.6553 -21.2232 0.0000 C 0 0 4.1008 -21.9187 0.0000 C 0 0 4.9276 -21.8822 0.0000 N 0 0 16.2668 -16.1561 0.0000 F 0 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 29 33 1 0 1 2 2 0 34 33 1 1 34 35 1 0 2 3 1 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 34 39 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 17 18 2 0 23 40 1 0 M END > 7.63827216398241 > 7.65757731917779 $$$$ CDK 9/16/09,9:58 37 40 0 0 0 0 0 0 0 0999 V2000 11.6741 -9.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9609 -9.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2477 -9.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5345 -9.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -9.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8178 -10.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 -10.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 -10.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2435 -11.1278 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9483 -9.9972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1180 -11.4250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4307 -10.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4546 -11.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1830 -11.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1233 -10.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8522 -10.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8818 -11.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6127 -11.8448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3145 -11.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2807 -10.5732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5494 -10.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5164 -9.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2144 -8.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9468 -9.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6444 -8.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6098 -8.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8724 -7.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1810 -8.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3060 -7.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2694 -6.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9656 -6.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6960 -6.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3918 -6.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3556 -5.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6178 -5.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9252 -5.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7015 -10.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18 19 2 0 0 0 0 7 10 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 7 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 2 0 0 0 0 12 13 2 0 0 0 0 24 25 1 0 0 0 0 6 7 1 0 0 0 0 25 26 2 0 0 0 0 13 14 1 0 0 0 0 26 27 1 0 0 0 0 14 17 2 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 3 4 1 0 0 0 0 26 29 1 0 0 0 0 16 15 2 0 0 0 0 29 30 1 0 0 0 0 15 12 1 0 0 0 0 30 31 1 0 0 0 0 6 8 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 16 17 1 0 0 0 0 33 34 2 0 0 0 0 7 9 1 0 0 0 0 34 35 1 0 0 0 0 17 18 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 4 5 1 0 0 0 0 12 37 1 0 0 0 0 37 1 1 0 0 0 0 M END > 7.13076828026902 > 6.93181413825384 $$$$ CDK 6/4/10,11:42 27 29 0 0 0 0 0 0 0 0999 V2000 3.3111 1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0247 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 2.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 1.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 0.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3169 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3111 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5954 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 1.7603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 2.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3091 2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0211 1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7335 2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7308 3.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0098 3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3003 2.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0335 -0.7086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 2.1582 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 M END > 5.64975198166584 > 5.28650945690606 $$$$ 08180812492D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 14.6889 -10.7185 0.0000 N 0 0 0 0 0 0 0 0 0 15.4082 -10.3051 0.0000 C 0 0 0 0 0 0 0 0 0 15.4051 -9.4740 0.0000 N 0 0 0 0 0 0 0 0 0 14.6869 -9.0653 0.0000 C 0 0 0 0 0 0 0 0 0 13.9759 -10.3056 0.0000 C 0 0 0 0 0 0 0 0 0 13.9773 -9.4765 0.0000 C 0 0 0 0 0 0 0 0 0 13.1895 -9.2183 0.0000 C 0 0 0 0 0 0 0 0 0 12.7007 -9.8889 0.0000 N 0 0 0 0 0 0 0 0 0 13.1870 -10.5605 0.0000 N 0 0 0 0 0 0 0 0 0 12.7931 -8.4947 0.0000 O 0 0 0 0 0 0 0 0 0 11.9683 -8.4763 0.0000 C 0 0 0 0 0 0 0 0 0 11.5719 -7.7528 0.0000 C 0 0 0 0 0 0 0 0 0 10.7471 -7.7343 0.0000 N 0 0 3 0 0 0 0 0 0 10.3470 -7.0090 0.0000 C 0 0 0 0 0 0 0 0 0 9.5258 -6.9887 0.0000 C 0 0 0 0 0 0 0 0 0 9.0937 -7.6918 0.0000 C 0 0 3 0 0 0 0 0 0 9.4888 -8.4171 0.0000 C 0 0 0 0 0 0 0 0 0 10.3161 -8.4392 0.0000 C 0 0 0 0 0 0 0 0 0 8.2690 -7.6701 0.0000 O 0 0 0 0 0 0 0 0 0 14.6837 -8.2403 0.0000 N 0 0 0 0 0 0 0 0 0 15.3965 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 16.1103 -8.2382 0.0000 C 0 0 0 0 0 0 0 0 0 16.8226 -7.8236 0.0000 C 0 0 0 0 0 0 0 0 0 16.8199 -6.9978 0.0000 C 0 0 0 0 0 0 0 0 0 16.0988 -6.5883 0.0000 C 0 0 0 0 0 0 0 0 0 15.3893 -7.0052 0.0000 C 0 0 0 0 0 0 0 0 0 17.5322 -6.5816 0.0000 O 0 0 0 0 0 0 0 0 0 18.2487 -6.9903 0.0000 C 0 0 0 0 0 0 0 0 0 18.2530 -7.8153 0.0000 C 0 0 0 0 0 0 0 0 0 17.5379 -8.2271 0.0000 C 0 0 0 0 0 0 0 0 0 17.5419 -9.0513 0.0000 C 0 0 0 0 0 0 0 0 0 18.2591 -9.4608 0.0000 C 0 0 0 0 0 0 0 0 0 18.9736 -9.0402 0.0000 C 0 0 0 0 0 0 0 0 0 18.9662 -8.2174 0.0000 C 0 0 0 0 0 0 0 0 0 19.6917 -9.4464 0.0000 F 0 0 0 0 0 0 0 0 0 16.0927 -5.7633 0.0000 C 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 9 5 1 0 0 0 4 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 1 1 0 0 0 24 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 1 0 0 0 2 3 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 3 4 2 0 0 0 31 32 2 0 0 0 6 7 1 0 0 0 32 33 1 0 0 0 7 8 2 0 0 0 33 34 2 0 0 0 34 29 1 0 0 0 13 18 1 0 0 0 33 35 1 0 0 0 14 15 1 0 0 0 25 36 1 0 0 0 M END > 9 > 9 $$$$ 11280715042D 1 1.00000 0.00000 0 35 40 0 0 0 999 V2000 -0.9625 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7458 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7458 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9625 -5.3417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4833 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4583 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0.0917 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7083 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0.6500 -3.6542 0.0000 N 0 0 0 0 0 0 0 0 0 2.1167 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3125 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4583 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1750 -4.2542 0.0000 N 0 0 0 0 0 0 0 0 0 2.8292 -3.3167 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4583 -3.0250 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1750 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7500 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0042 -4.9167 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1375 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 -4.5542 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0750 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4958 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 4.2542 -2.4917 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5625 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8833 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 3.5417 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 2.8167 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0833 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8583 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0708 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 3.5417 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.2542 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 9 1 0 0 0 9 1 2 0 0 0 10 8 1 0 0 0 11 4 1 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 14 3 2 0 0 0 15 7 1 0 0 0 16 11 1 0 0 0 17 7 1 0 0 0 18 15 2 0 0 0 19 23 1 0 0 0 20 6 2 0 0 0 21 17 1 0 0 0 22 11 2 0 0 0 23 21 2 0 0 0 24 26 1 0 0 0 25 34 1 0 0 0 26 27 2 0 0 0 27 21 1 0 0 0 28 16 1 0 0 0 29 16 1 0 0 0 30 13 1 0 0 0 31 19 1 0 0 0 32 31 1 0 0 0 33 24 1 0 0 0 34 29 1 0 0 0 35 28 1 0 0 0 5 3 1 0 0 0 12 4 2 0 0 0 18 14 1 0 0 0 24 19 2 0 0 0 25 35 1 0 0 0 32 33 1 0 0 0 M END > 5.85078088734462 > 5.55595520408192 $$$$ SciTegic02291217272D 40 43 0 0 0 0 999 V2000 5.9902 -9.4166 0.0000 N 0 0 5.9891 -10.2440 0.0000 C 0 0 6.7039 -10.6569 0.0000 N 0 0 7.4203 -10.2435 0.0000 C 0 0 7.4175 -9.4130 0.0000 C 0 0 6.7021 -9.0039 0.0000 C 0 0 6.6996 -8.1789 0.0000 N 0 0 8.1355 -10.6549 0.0000 O 0 0 8.8493 -10.2413 0.0000 C 0 0 9.5610 -10.6531 0.0000 C 0 0 10.2744 -10.2402 0.0000 C 0 0 10.2735 -9.4143 0.0000 C 0 0 9.5534 -9.0031 0.0000 C 0 0 8.8430 -9.4184 0.0000 C 0 0 5.9839 -7.7685 0.0000 C 0 0 5.9848 -6.9442 0.0000 C 0 0 5.2700 -6.5340 0.0000 C 0 0 4.5557 -6.9486 0.0000 C 0 0 4.5609 -7.7779 0.0000 C 0 0 5.2763 -8.1845 0.0000 C 0 0 3.8491 -8.1950 0.0000 Cl 0 0 3.8395 -6.5392 0.0000 O 0 0 3.8359 -5.7142 0.0000 C 0 0 4.5486 -5.2987 0.0000 C 0 0 5.2663 -5.7105 0.0000 C 0 0 5.9785 -5.2956 0.0000 C 0 0 5.9754 -4.4697 0.0000 C 0 0 5.2541 -4.0605 0.0000 C 0 0 4.5448 -4.4778 0.0000 C 0 0 6.6945 -5.7054 0.0000 F 0 0 9.5492 -8.1781 0.0000 N 0 0 10.2615 -7.7619 0.0000 C 0 0 10.2573 -6.9370 0.0000 O 0 0 10.9781 -8.1708 0.0000 C 0 0 11.6905 -7.7547 0.0000 C 0 0 12.4070 -8.1635 0.0000 C 0 0 13.1194 -7.7474 0.0000 O 0 0 12.4112 -8.9885 0.0000 O 0 0 13.8359 -8.1562 0.0000 C 0 0 14.5483 -7.7401 0.0000 C 0 0 4 5 1 0 19 20 2 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 2 0 15 16 2 0 32 34 1 0 4 8 1 0 34 35 2 0 16 17 1 0 35 36 1 0 36 37 1 0 17 18 2 0 36 38 2 0 8 9 1 0 37 39 1 0 18 19 1 0 39 40 1 0 M END > 6.88941028970075 > 6.70774392864352 $$$$ SciTegic01181116592D 41 47 0 0 0 0 999 V2000 -3.1310 -14.3434 0.0000 C 0 0 2 0 0 0 -3.6825 -14.9557 0.0000 C 0 0 -3.4306 -15.7375 0.0000 C 0 0 -2.6242 -15.9134 0.0000 C 0 0 2 0 0 0 -2.0700 -15.3010 0.0000 C 0 0 -2.3222 -14.5127 0.0000 C 0 0 -2.3724 -16.6991 0.0000 N 0 0 -2.9253 -17.3079 0.0000 C 0 0 -2.6764 -18.0907 0.0000 C 0 0 -1.8707 -18.2696 0.0000 N 0 0 -1.3142 -17.6593 0.0000 C 0 0 -1.5633 -16.8701 0.0000 C 0 0 -1.6218 -19.0562 0.0000 C 0 0 -3.3870 -13.5591 0.0000 N 0 0 -5.5973 -12.4833 0.0000 N 0 0 -5.5984 -13.3065 0.0000 C 0 0 -4.8794 -13.7194 0.0000 N 0 0 -4.8812 -12.0705 0.0000 C 0 0 -4.1700 -12.4797 0.0000 C 0 0 -4.1693 -13.3065 0.0000 C 0 0 -2.9012 -12.8960 0.0000 N 0 0 -3.3849 -12.2259 0.0000 C 0 0 -2.9743 -11.5110 0.0000 C 0 0 -2.1484 -11.5129 0.0000 C 0 0 -1.7376 -10.7984 0.0000 C 0 0 -2.1517 -10.0838 0.0000 C 0 0 -2.9810 -10.0883 0.0000 C 0 0 -3.3881 -10.8035 0.0000 C 0 0 -1.7417 -9.3679 0.0000 N 0 0 -0.9167 -9.3650 0.0000 C 0 0 -0.4299 -10.0254 0.0000 O 0 0 -0.4347 -8.6906 0.0000 N 0 0 0.3509 -8.9426 0.0000 C 0 0 0.3516 -9.7649 0.0000 C 0 0 1.0629 -10.1735 0.0000 C 0 0 1.7739 -9.7611 0.0000 C 0 0 1.7692 -8.9358 0.0000 C 0 0 1.0573 -8.5308 0.0000 C 0 0 1.0645 -10.9985 0.0000 Cl 0 0 -4.8816 -11.2455 0.0000 N 0 0 -3.3975 -9.3762 0.0000 F 0 0 21 22 2 0 22 19 1 0 8 9 1 0 22 23 1 0 9 10 1 0 23 24 2 0 10 11 1 0 24 25 1 0 11 12 1 0 25 26 2 0 5 6 1 0 26 27 1 0 10 13 1 0 27 28 2 0 28 23 1 0 1 2 1 0 26 29 1 0 1 14 1 1 29 30 1 0 30 31 1 0 4 7 1 6 7 8 1 0 31 34 1 0 33 32 1 0 32 30 2 0 15 16 2 0 33 34 2 0 16 17 1 0 34 35 1 0 17 20 2 0 35 36 2 0 1 6 1 0 36 37 1 0 19 18 2 0 37 38 2 0 38 33 1 0 18 15 1 0 35 39 1 0 19 20 1 0 18 40 1 0 2 3 1 0 3 4 1 0 4 5 1 0 7 12 1 0 20 14 1 0 14 21 1 0 27 41 1 0 M END > 5.54060751224077 > 7.79588001734407 $$$$ CDK 9/16/09,9:58 36 39 0 0 0 0 0 0 0 0999 V2000 27.6041 -16.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6022 -17.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3184 -17.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3185 -15.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0310 -16.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0306 -17.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7408 -17.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4561 -17.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4567 -16.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7417 -15.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7428 -14.9532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4544 -14.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1627 -14.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 -14.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8795 -13.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1638 -13.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4516 -13.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6008 -14.9655 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 26.8831 -15.7808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1736 -16.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4525 -15.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1811 -17.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7389 -16.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0178 -15.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0103 -14.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3083 -16.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5914 -15.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8778 -16.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1608 -15.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4472 -16.2094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7344 -15.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4464 -17.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7327 -17.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0200 -17.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0208 -16.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5988 -13.2955 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17 12 1 0 0 0 0 5 4 2 0 0 0 0 14 18 1 0 0 0 0 8 9 1 0 0 0 0 1 19 1 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 2 0 0 0 0 11 12 1 0 0 0 0 24 26 1 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 12 13 2 0 0 0 0 27 28 1 0 0 0 0 3 6 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 14 15 2 0 0 0 0 30 32 1 0 0 0 0 31 35 1 0 0 0 0 1 2 2 0 0 0 0 32 33 1 0 0 0 0 15 16 1 0 0 0 0 33 34 1 0 0 0 0 7 8 2 0 0 0 0 34 35 1 0 0 0 0 16 17 2 0 0 0 0 15 36 1 0 0 0 0 M END > 9.22 > 7.61978875828839 $$$$ SciTegic03151118422D 23 24 0 0 0 0 999 V2000 6.5622 6.5000 0.0000 C 0 0 8.2942 4.5000 0.0000 C 0 0 0.5000 3.0000 0.0000 C 0 0 0.5000 2.0000 0.0000 C 0 0 1.3660 3.5000 0.0000 C 0 0 2.2321 2.0000 0.0000 C 0 0 4.8301 4.5000 0.0000 C 0 0 6.5622 3.5000 0.0000 C 0 0 4.8301 1.5000 0.0000 C 0 0 1.3660 1.5000 0.0000 C 0 0 2.2321 3.0000 0.0000 C 0 0 4.8301 3.5000 0.0000 C 0 0 5.6962 3.0000 0.0000 C 0 0 5.6962 5.0000 0.0000 C 0 0 6.5622 4.5000 0.0000 C 0 0 3.9641 3.0000 0.0000 C 0 0 1.3660 0.5000 0.0000 Br 0 0 5.6962 2.0000 0.0000 N 0 0 3.9641 2.0000 0.0000 N 0 0 3.0981 3.5000 0.0000 N 0 0 5.6962 6.0000 0.0000 O 0 0 7.4282 5.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 21 1 0 2 22 1 0 3 4 2 0 3 5 1 0 4 10 1 0 5 11 2 0 6 10 2 0 6 11 1 0 7 12 2 0 7 14 1 0 8 13 2 0 8 15 1 0 9 18 2 0 9 19 1 0 10 17 1 0 11 20 1 0 12 13 1 0 12 16 1 0 13 18 1 0 14 15 2 0 14 21 1 0 15 22 1 0 16 19 2 0 16 20 1 0 M END > 9.18045606445813 > 6.84466396253494 $$$$ 11280715522D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 0.0861 -9.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0.0849 -10.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0.7997 -10.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0.7979 -8.8039 0.0000 C 0 0 0 0 0 0 0 0 0 1.5133 -9.2130 0.0000 C 0 0 0 0 0 0 0 0 0 1.5121 -10.0461 0.0000 C 0 0 0 0 0 0 0 0 0 2.2290 -10.4613 0.0000 N 0 0 0 0 0 0 0 0 0 2.9517 -10.0481 0.0000 C 0 0 0 0 0 0 0 0 0 2.9529 -9.2151 0.0000 N 0 0 0 0 0 0 0 0 0 2.2314 -8.7952 0.0000 C 0 0 0 0 0 0 0 0 0 2.2314 -7.9702 0.0000 N 0 0 0 0 0 0 0 0 0 2.9459 -7.5577 0.0000 C 0 0 0 0 0 0 0 0 0 3.6568 -7.9715 0.0000 C 0 0 0 0 0 0 0 0 0 4.3708 -7.5597 0.0000 C 0 0 0 0 0 0 0 0 0 4.3713 -6.7338 0.0000 C 0 0 0 0 0 0 0 0 0 3.6518 -6.3215 0.0000 C 0 0 0 0 0 0 0 0 0 2.9408 -6.7356 0.0000 C 0 0 0 0 0 0 0 0 0 5.0850 -7.9726 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.6285 -8.8043 0.0000 N 0 0 3 0 0 0 0 0 0 -1.3429 -9.2170 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0574 -8.8046 0.0000 N 0 0 3 0 0 0 0 0 0 -1.3427 -10.0420 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0576 -7.9796 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7718 -9.2173 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7722 -7.5673 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7716 -10.0423 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4860 -10.4550 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.6287 -7.9793 0.0000 C 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 13 14 2 0 0 0 1 2 1 0 0 0 14 15 1 0 0 0 5 4 1 0 0 0 15 16 2 0 0 0 4 1 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 10 2 0 0 0 14 18 1 0 0 0 6 7 2 0 0 0 1 19 1 0 0 0 7 8 1 0 0 0 19 20 1 0 0 0 8 9 2 0 0 0 20 21 1 0 0 0 9 10 1 0 0 0 20 22 2 0 0 0 5 6 1 0 0 0 21 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 23 25 2 0 0 0 11 12 1 0 0 0 24 26 1 0 0 0 2 3 2 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 19 28 1 0 0 0 M END > 6.6903698325741 > 6.16749108729376 $$$$ CDK 9/16/09,10:0 59 66 0 0 0 0 0 0 0 0999 V2000 -4.5186 1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 0.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0883 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 1.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 -0.5903 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 1.8941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 0.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -0.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 1.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 0.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 2.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -1.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -2.0829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 -1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 -0.7186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -1.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 1.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -4.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -3.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8394 -2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 -4.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -5.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1652 -6.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -6.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -6.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 -5.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 -2.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -7.3982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 -7.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -8.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 -9.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 -8.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -7.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -9.8143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 -10.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -10.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -9.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -4.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 -4.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 28 29 2 0 0 0 0 3 7 1 0 0 0 0 29 30 1 0 0 0 0 14 15 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 18 26 1 0 0 0 0 3 4 2 0 0 0 0 30 32 1 0 0 0 0 15 16 2 0 0 0 0 10 33 2 0 0 0 0 16 11 1 0 0 0 0 32 34 1 0 0 0 0 5 8 1 0 0 0 0 34 35 2 0 0 0 0 15 17 1 0 0 0 0 35 36 1 0 0 0 0 17 18 2 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 4 9 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 40 41 1 0 0 0 0 18 21 1 0 0 0 0 20 19 2 0 0 0 0 19 17 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 37 40 1 0 0 0 0 2 3 1 0 0 0 0 39 46 1 0 0 0 0 21 22 1 0 0 0 0 46 47 1 0 0 0 0 10 11 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 24 25 2 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 25 20 1 0 0 0 0 51 54 1 0 0 0 0 6 1 1 0 0 0 0 54 55 1 0 0 0 0 12 13 1 0 0 0 0 54 56 2 0 0 0 0 26 27 2 0 0 0 0 54 57 2 0 0 0 0 1 2 2 0 0 0 0 36 58 1 0 0 0 0 27 28 1 0 0 0 0 58 59 1 0 0 0 0 M END > 7.65757731917779 > 7.26760624017703 $$$$ CDK 9/16/09,9:49 34 38 0 0 0 0 0 0 0 0999 V2000 -2.2537 -21.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -22.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 -21.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -20.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -22.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -22.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -22.6557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -23.4120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -23.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 -22.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -21.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 -21.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -20.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4305 -20.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -20.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 -21.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7958 -20.5574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -20.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -21.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -22.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -22.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -22.1205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 -21.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -20.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -20.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 -20.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -19.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -18.8136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 -18.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 -17.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -17.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -17.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 -18.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -16.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 11 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 31 34 1 0 0 0 0 M END > 7.79588001734407 > 8.09691001300806 $$$$ 11280715192D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 4.1167 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -9.1250 0.0000 N 0 0 0 0 0 0 0 0 0 3.4042 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 6.2542 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 2.6917 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 6.9625 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.2292 -4.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 6.2500 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 -7.4792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9750 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 7.6667 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 6 2 0 0 0 16 8 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 13 1 0 0 0 20 16 2 0 0 0 21 11 1 0 0 0 22 12 1 0 0 0 23 17 1 0 0 0 24 21 1 0 0 0 25 22 1 0 0 0 7 12 1 0 0 0 15 4 1 0 0 0 17 13 1 0 0 0 M END > 5.75 > 5.74714696902011 $$$$ CDK 6/4/10,11:42 27 29 0 0 0 0 0 0 0 0999 V2000 4.2069 -9.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -10.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -11.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -10.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6341 -9.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -9.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -8.6955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 -9.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0631 -9.9243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -9.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 -10.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7822 -11.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7837 -11.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4988 -12.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -11.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2070 -11.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4912 -10.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 -9.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 -8.6841 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2049 -9.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9169 -9.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6293 -9.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6267 -8.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9056 -8.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -8.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9293 -12.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -9.5210 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 M END > 6.92081875395237 > 6.18045606445813 $$$$ 08180812492D 1 1.00000 0.00000 0 36 39 0 1 0 999 V2000 13.8444 -12.6666 0.0000 C 0 0 0 0 0 0 0 0 0 13.8432 -13.4940 0.0000 C 0 0 0 0 0 0 0 0 0 14.5581 -13.9069 0.0000 C 0 0 0 0 0 0 0 0 0 14.5562 -12.2539 0.0000 C 0 0 0 0 0 0 0 0 0 15.2716 -12.6630 0.0000 C 0 0 0 0 0 0 0 0 0 15.2724 -13.4898 0.0000 C 0 0 0 0 0 0 0 0 0 15.9877 -13.9008 0.0000 N 0 0 0 0 0 0 0 0 0 16.7027 -13.4860 0.0000 C 0 0 0 0 0 0 0 0 0 16.6980 -12.6561 0.0000 N 0 0 0 0 0 0 0 0 0 15.9821 -12.2488 0.0000 C 0 0 0 0 0 0 0 0 0 15.9777 -11.4239 0.0000 N 0 0 0 0 0 0 0 0 0 16.6900 -11.0076 0.0000 C 0 0 0 0 0 0 0 0 0 17.4020 -11.4197 0.0000 C 0 0 0 0 0 0 0 0 0 18.1138 -11.0041 0.0000 C 0 0 0 0 0 0 0 0 0 18.1099 -10.1782 0.0000 C 0 0 0 0 0 0 0 0 0 17.3882 -9.7697 0.0000 C 0 0 0 0 0 0 0 0 0 16.6794 -10.1877 0.0000 C 0 0 0 0 0 0 0 0 0 18.8216 -9.7610 0.0000 O 0 0 0 0 0 0 0 0 0 14.5538 -11.4289 0.0000 O 0 0 0 0 0 0 0 0 0 13.8381 -11.0185 0.0000 C 0 0 1 0 0 0 0 0 0 13.1249 -11.4331 0.0000 C 0 0 0 0 0 0 0 0 0 12.4092 -11.0228 0.0000 N 0 0 3 0 0 0 0 0 0 13.1273 -12.2581 0.0000 O 0 0 0 0 0 0 0 0 0 18.8302 -11.4132 0.0000 C 0 0 0 0 0 0 0 0 0 19.5388 -10.1687 0.0000 C 0 0 0 0 0 0 0 0 0 19.5402 -10.9928 0.0000 C 0 0 0 0 0 0 0 0 0 20.2565 -11.4004 0.0000 N 0 0 0 0 0 0 0 0 0 20.9692 -10.9831 0.0000 C 0 0 0 0 0 0 0 0 0 20.9611 -10.1539 0.0000 C 0 0 0 0 0 0 0 0 0 20.2442 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 21.6870 -11.3899 0.0000 C 0 0 0 0 0 0 0 0 0 13.8356 -10.1935 0.0000 C 0 0 0 0 0 0 0 0 0 12.4096 -10.1989 0.0000 C 0 0 0 0 0 0 0 0 0 11.6953 -9.7861 0.0000 C 0 0 0 0 0 0 0 0 0 11.6957 -8.9611 0.0000 O 0 0 0 0 0 0 0 0 0 11.6952 -11.4362 0.0000 C 0 0 0 0 0 0 0 0 0 17 12 1 0 0 0 5 4 2 0 0 0 15 18 1 0 0 0 8 9 1 0 0 0 4 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 20 21 1 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 10 11 1 0 0 0 14 24 1 0 0 0 2 3 1 0 0 0 18 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 2 0 0 0 27 28 2 0 0 0 3 6 2 0 0 0 28 29 1 0 0 0 13 14 1 0 0 0 29 30 2 0 0 0 30 25 1 0 0 0 6 7 1 0 0 0 28 31 1 0 0 0 14 15 2 0 0 0 20 32 1 1 0 0 22 33 1 0 0 0 1 2 2 0 0 0 15 16 1 0 0 0 33 34 1 0 0 0 7 8 2 0 0 0 34 35 1 0 0 0 16 17 2 0 0 0 22 36 1 0 0 0 M END > 5.69897000433602 > 8.69897000433602 $$$$ 11280715492D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 -0.4829 -2.7070 0.0000 N 0 0 0 0 0 0 0 0 0 0.2307 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0.2223 -1.4582 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4959 -1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2006 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2049 -1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9946 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4785 -1.8910 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9876 -2.5591 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2550 -0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7043 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9625 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7714 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3211 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0598 -0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6070 -0.8882 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4153 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4134 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8979 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3835 2.8703 0.0000 C 0 0 3 0 0 0 0 0 0 -0.6849 3.6383 0.0000 N 0 0 0 0 0 0 0 0 0 0.1958 2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0.3250 3.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0.9487 -2.6954 0.0000 N 0 0 0 0 0 0 0 0 0 1.6597 -2.2770 0.0000 C 0 0 0 0 0 0 0 0 0 2.3751 -2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 3.0856 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 3.0792 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 2.3563 -1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 1.6487 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 2.3797 -3.5117 0.0000 F 0 0 0 0 0 0 0 0 0 3.7898 -1.0237 0.0000 F 0 0 0 0 0 0 0 0 0 7 10 1 0 0 0 3 4 2 0 0 0 15 16 1 0 0 0 6 7 2 0 0 0 16 17 1 0 0 0 7 8 1 0 0 0 12 18 1 0 0 0 8 9 1 0 0 0 18 19 3 0 0 0 9 5 2 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 5 6 1 0 0 0 20 22 1 0 0 0 10 11 2 0 0 0 20 23 1 0 0 0 1 2 2 0 0 0 2 24 1 0 0 0 11 12 1 0 0 0 24 25 1 0 0 0 5 1 1 0 0 0 25 26 2 0 0 0 12 13 2 0 0 0 26 27 1 0 0 0 2 3 1 0 0 0 27 28 2 0 0 0 13 14 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 25 1 0 0 0 14 15 2 0 0 0 26 31 1 0 0 0 15 10 1 0 0 0 28 32 1 0 0 0 M END > 5.2839966563652 > 5.30102999566398 $$$$ 11280715132D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 -0.4208 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9333 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1000 -0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5333 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0583 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 0.2458 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0208 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9333 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4583 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1000 -0.0500 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4125 -1.5542 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4958 -0.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0.1042 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.1000 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0208 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 -6.1417 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4583 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5833 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.2583 0.0000 Br 0 0 0 0 0 0 0 0 0 -5.6208 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.6042 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0.0917 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6250 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1292 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 1 0 0 0 5 4 3 0 0 0 6 1 1 0 0 0 7 12 1 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 20 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 15 6 1 0 0 0 16 15 2 0 0 0 17 7 2 0 0 0 18 28 1 0 0 0 19 8 2 0 0 0 20 5 1 0 0 0 21 16 1 0 0 0 22 14 2 0 0 0 23 21 1 0 0 0 24 10 1 0 0 0 25 10 1 0 0 0 26 27 2 0 0 0 27 15 1 0 0 0 28 25 1 0 0 0 29 24 1 0 0 0 30 26 1 0 0 0 11 8 1 0 0 0 22 19 1 0 0 0 30 21 2 0 0 0 18 29 1 0 0 0 M END > 7.69897000433602 > 7.27572413039921 $$$$ CDK 6/4/10,11:42 26 28 0 0 0 0 0 0 0 0999 V2000 6.7500 -16.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 -16.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -17.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 -18.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 -18.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 -17.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -17.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4158 -18.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2409 -18.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6438 -17.5310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 -16.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2218 -16.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6249 -16.1022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 -17.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -16.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -18.3032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -18.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -18.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -19.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -19.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -17.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -17.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -16.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 -16.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -16.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 -16.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 3 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 21 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 20 17 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 7 11 1 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 M END > 7.04575749056067 > 6.45593195564972 $$$$ SciTegic01161211242D 39 44 0 0 0 0 999 V2000 9.7127 -3.8580 0.0000 N 0 0 10.4041 -3.4156 0.0000 C 0 0 10.3641 -2.5915 0.0000 N 0 0 9.6326 -2.2099 0.0000 C 0 0 8.9816 -3.4847 0.0000 C 0 0 8.9414 -2.6560 0.0000 C 0 0 8.1409 -2.4381 0.0000 C 0 0 7.6863 -3.1323 0.0000 C 0 0 8.2059 -3.7789 0.0000 N 0 0 9.5946 -1.3856 0.0000 N 0 0 10.2893 -0.9406 0.0000 C 0 0 11.0202 -1.3222 0.0000 C 0 0 10.9391 0.3260 0.0000 C 0 0 10.2478 -0.1206 0.0000 C 0 0 11.6768 -0.0528 0.0000 C 0 0 11.7141 -0.8761 0.0000 C 0 0 12.5086 -1.0950 0.0000 C 0 0 12.9624 -0.4070 0.0000 N 0 0 12.4483 0.2370 0.0000 N 0 0 12.6675 1.0325 0.0000 C 0 0 13.4659 1.2404 0.0000 C 0 0 14.0455 0.6494 0.0000 C 0 0 14.8433 0.8567 0.0000 C 0 0 15.0632 1.6528 0.0000 C 0 0 14.4790 2.2416 0.0000 C 0 0 13.6834 2.0312 0.0000 C 0 0 6.8621 -3.1723 0.0000 N 0 0 6.4848 -3.9059 0.0000 C 0 0 5.6606 -3.9459 0.0000 O 0 0 6.9314 -4.5996 0.0000 O 0 0 7.8482 -1.6667 0.0000 C 0 0 8.3699 -1.0276 0.0000 C 0 0 5.2833 -4.6796 0.0000 C 0 0 4.4591 -4.7196 0.0000 C 0 0 4.0155 -4.0263 0.0000 C 0 0 3.1949 -4.0641 0.0000 C 0 0 2.8135 -4.7961 0.0000 N 0 0 3.2591 -5.4917 0.0000 C 0 0 4.0860 -5.4552 0.0000 C 0 0 17 18 2 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 29 33 1 0 1 2 2 0 33 34 1 0 34 35 1 0 2 3 1 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 34 39 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M END > 7.52287874528034 > 7.63827216398241 $$$$ SciTegic01161211233D 26 29 0 0 0 0 999 V2000 11.3791 -1.4888 0.0000 C 0 0 11.3779 -2.3168 0.0000 C 0 0 12.0934 -2.7300 0.0000 C 0 0 12.8104 -2.3164 0.0000 C 0 0 12.8075 -1.4851 0.0000 C 0 0 12.0916 -1.0756 0.0000 C 0 0 13.5211 -1.0695 0.0000 C 0 0 14.2804 -1.4019 0.0000 N 0 0 13.6080 -0.2474 0.0000 S 0 0 14.4150 -0.0726 0.0000 C 0 0 14.8282 -0.7849 0.0000 C 0 0 15.6470 -0.7833 0.0000 C 0 0 16.0589 -0.0710 0.0000 C 0 0 15.6458 0.6413 0.0000 C 0 0 14.8208 0.6413 0.0000 C 0 0 10.6624 -2.7291 0.0000 N 0 0 9.9477 -2.3157 0.0000 C 0 0 9.9488 -1.4901 0.0000 C 0 0 9.2349 -1.0767 0.0000 C 0 0 8.5185 -1.4891 0.0000 N 0 0 8.5205 -2.3191 0.0000 C 0 0 9.2350 -2.7286 0.0000 C 0 0 7.8066 -2.7338 0.0000 C 0 0 7.0904 -2.3230 0.0000 N 0 0 7.8088 -3.5595 0.0000 O 0 0 7.0881 -1.4973 0.0000 C 0 0 1 2 2 0 5 7 1 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 8 2 0 2 16 1 0 3 4 2 0 16 17 1 0 17 18 2 0 8 11 1 0 18 19 1 0 10 9 1 0 19 20 2 0 9 7 1 0 20 21 1 0 10 11 2 0 21 22 2 0 22 17 1 0 4 5 1 0 21 23 1 0 2 3 1 0 23 24 1 0 5 6 2 0 23 25 2 0 6 1 1 0 24 26 1 0 M END > 5.69897000433602 > 5.95860731484178 $$$$ 11280715422D 1 1.00000 0.00000 0 43 47 0 0 0 999 V2000 0.0375 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3167 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6083 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 -1.6375 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6083 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8833 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 1.9500 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.5917 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5208 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9417 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0833 -0.5292 0.0000 N 0 0 3 0 0 0 0 0 0 1.3167 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3042 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8000 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5208 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 1.9375 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 0.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3000 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4458 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 4.5167 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7208 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0833 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 4.6667 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3542 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7250 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5208 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7667 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.3667 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3542 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 5.9167 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 29 1 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 25 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 14 2 0 0 0 25 27 2 0 0 0 26 15 1 0 0 0 27 19 1 0 0 0 28 23 1 0 0 0 29 22 1 0 0 0 30 12 1 0 0 0 31 28 1 0 0 0 32 17 1 0 0 0 33 17 1 0 0 0 34 30 1 0 0 0 35 31 2 0 0 0 36 31 1 0 0 0 37 32 1 0 0 0 38 33 1 0 0 0 39 34 1 0 0 0 40 35 1 0 0 0 41 36 2 0 0 0 42 38 1 0 0 0 43 41 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 20 15 2 0 0 0 42 37 1 0 0 0 43 40 2 0 0 0 M END > 7.50863830616573 > 7.60205999132796 $$$$ SciTegic01161211233D 43 49 0 0 0 0 999 V2000 4.8039 -24.7902 0.0000 N 0 0 5.5203 -24.3769 0.0000 C 0 0 5.5175 -23.5463 0.0000 N 0 0 4.8021 -23.1372 0.0000 C 0 0 4.0891 -24.3773 0.0000 C 0 0 4.0903 -23.5484 0.0000 C 0 0 3.3023 -23.2911 0.0000 S 0 0 2.8141 -23.9610 0.0000 C 0 0 3.3003 -24.6322 0.0000 C 0 0 4.8003 -22.3122 0.0000 N 0 0 1.9891 -23.9598 0.0000 C 0 0 1.1625 -23.9542 0.0000 C 0 0 0.3375 -23.9486 0.0000 C 0 0 2 0 0 0 -0.1442 -23.2733 0.0000 C 0 0 -0.9306 -23.5229 0.0000 C 0 0 2 0 0 0 -0.9361 -24.3479 0.0000 C 0 0 -0.1533 -24.6081 0.0000 N 0 0 -1.6414 -23.1041 0.0000 O 0 0 -1.6345 -22.2792 0.0000 C 0 0 -2.3455 -21.8607 0.0000 N 0 0 -0.9166 -21.8727 0.0000 O 0 0 -2.3370 -21.0339 0.0000 C 0 0 -3.0439 -20.6155 0.0000 C 0 0 -3.7642 -21.0185 0.0000 O 0 0 -3.7730 -21.8444 0.0000 C 0 0 -3.0616 -22.2674 0.0000 C 0 0 5.5138 -21.8981 0.0000 C 0 0 6.2261 -22.3120 0.0000 C 0 0 6.2174 -20.6620 0.0000 C 0 0 5.5073 -21.0777 0.0000 C 0 0 6.9378 -21.0728 0.0000 C 0 0 6.9422 -21.8967 0.0000 C 0 0 7.7272 -22.1472 0.0000 C 0 0 8.2081 -21.4780 0.0000 C 0 0 7.7198 -20.8147 0.0000 N 0 0 7.9704 -20.0287 0.0000 C 0 0 8.7764 -19.8527 0.0000 C 0 0 9.3276 -20.4644 0.0000 C 0 0 10.1329 -20.2890 0.0000 C 0 0 10.3843 -19.5023 0.0000 C 0 0 9.8241 -18.8908 0.0000 C 0 0 9.0208 -19.0694 0.0000 C 0 0 7.9863 -22.9305 0.0000 F 0 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 28 32 1 0 13 14 1 0 31 29 1 0 2 3 1 0 29 30 2 0 30 27 1 0 31 32 2 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 1 0 7 8 1 0 37 38 2 0 15 18 1 6 38 39 1 0 8 9 2 0 39 40 2 0 18 19 1 0 40 41 1 0 9 5 1 0 41 42 2 0 42 37 1 0 20 19 1 0 33 43 1 0 M END > 6.61978875828839 > 6.67778070526608 $$$$ 11280715522D 1 1.00000 0.00000 0 36 39 0 0 0 999 V2000 -4.2723 -2.3791 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2734 -3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5586 -3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8422 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8450 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5604 -1.9664 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1270 -3.6174 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9882 -3.6184 0.0000 F 0 0 0 0 0 0 0 0 0 -1.4132 -3.2038 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6981 -3.6152 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7015 -4.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0.0128 -4.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0.7276 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0.7236 -3.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0.0088 -3.1994 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4166 -4.8500 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.4433 -4.8466 0.0000 N 0 0 0 0 0 0 0 0 0 1.4457 -5.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0.7308 -6.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0.7329 -6.9083 0.0000 C 0 0 0 0 0 0 0 0 0 1.4491 -7.3196 0.0000 N 0 0 0 0 0 0 0 0 0 2.1592 -6.0777 0.0000 C 0 0 0 0 0 0 0 0 0 2.1641 -6.8982 0.0000 C 0 0 0 0 0 0 0 0 0 2.8711 -5.6609 0.0000 C 0 0 0 0 0 0 0 0 0 3.5833 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2958 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 5.0125 -5.2367 0.0000 C 0 0 0 0 0 0 0 0 0 5.7245 -4.8207 0.0000 C 0 0 0 0 0 0 0 0 0 5.7203 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 4.9982 -3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 4.2892 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 6.4411 -5.2295 0.0000 N 0 0 0 0 0 0 0 0 0 7.1534 -4.8134 0.0000 S 0 0 3 0 0 0 0 0 0 7.8625 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 7.5708 -5.5250 0.0000 O 0 0 0 0 0 0 0 0 0 6.7378 -4.1007 0.0000 O 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 2 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 15 10 1 0 0 0 28 32 1 0 0 0 3 4 2 0 0 0 32 33 1 0 0 0 11 16 1 0 0 0 33 34 1 0 0 0 2 8 1 0 0 0 33 35 2 0 0 0 13 17 1 0 0 0 33 36 2 0 0 0 M END > 6.95860731484177 > 7.34678748622466 $$$$ 08180812472D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 -2.2474 -0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8164 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8195 -0.6193 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5377 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5357 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2484 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8580 -2.0048 0.0000 N 0 0 3 0 0 0 0 0 0 -2.5227 -2.7556 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7053 -2.6683 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6830 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0947 -1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6779 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0887 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9146 0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3279 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9145 -1.2914 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1529 -0.5818 0.0000 F 0 0 0 0 0 0 0 0 0 -0.1071 -0.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0.6094 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0.6108 -1.4359 0.0000 N 0 0 0 0 0 0 0 0 0 1.3265 -1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 2.0400 -1.4287 0.0000 N 0 0 0 0 0 0 0 0 0 2.0331 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 1.3169 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 2.7442 -0.1810 0.0000 N 0 0 0 0 0 0 0 0 0 1.3092 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 2.0198 1.0498 0.0000 N 0 0 0 0 0 0 0 0 0 2.0121 1.8748 0.0000 O 0 0 0 0 0 0 0 0 0 2.7226 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 3.4409 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 3.4470 1.0623 0.0000 C 0 0 0 0 0 0 0 0 0 4.1644 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 4.8760 1.0758 0.0000 C 0 0 0 0 0 0 0 0 0 4.8655 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 4.1476 2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 15 17 1 0 0 0 7 8 1 0 0 0 3 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 4 1 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 5 2 2 0 0 0 23 25 1 0 0 0 11 12 2 0 0 0 24 26 1 0 0 0 1 6 2 0 0 0 26 27 2 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 14 15 1 0 0 0 31 32 1 0 0 0 3 4 2 0 0 0 32 33 2 0 0 0 15 16 2 0 0 0 33 34 1 0 0 0 16 11 1 0 0 0 34 35 2 0 0 0 35 30 1 0 0 0 M END > 7.63827216398241 > 7.02227639471115 $$$$ CDK 6/4/10,11:42 16 17 0 0 0 0 0 0 0 0999 V2000 -3.7681 -1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 -2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 -2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -2.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 -2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -2.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -2.9027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -2.7491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -1.6654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -0.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 M END > 5.48678239993206 > 5.23433144524099 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.5625 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9125 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2458 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5833 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 1.4542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9125 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 0.1458 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2625 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.1250 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.4500 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 4.1750 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9333 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6125 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2625 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 1.4375 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 0.5333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7667 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9583 -0.6542 0.0000 N 0 0 3 0 0 0 0 0 0 4.5792 0.3833 0.0000 F 0 0 0 0 0 0 0 0 0 -2.5958 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2833 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.3250 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -6.6292 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9583 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5958 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2625 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0542 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 7 2 0 0 0 18 24 1 0 0 0 19 9 1 0 0 0 20 27 1 0 0 0 21 20 1 0 0 0 22 14 1 0 0 0 23 22 2 0 0 0 24 21 1 0 0 0 25 18 2 0 0 0 26 14 2 0 0 0 27 29 2 0 0 0 28 15 1 0 0 0 29 19 1 0 0 0 30 33 1 0 0 0 31 25 1 0 0 0 32 12 1 0 0 0 33 23 1 0 0 0 34 18 1 0 0 0 35 25 1 0 0 0 36 30 1 0 0 0 37 30 1 0 0 0 38 32 1 0 0 0 39 38 1 0 0 0 40 34 2 0 0 0 41 40 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 20 15 2 0 0 0 41 35 2 0 0 0 M END > 6.39685562737982 > 6.13548891894161 $$$$ SciTegic01161211233D 44 50 0 0 0 0 999 V2000 4.9164 -20.7819 0.0000 N 0 0 5.6328 -20.3685 0.0000 C 0 0 5.6300 -19.5380 0.0000 N 0 0 4.9146 -19.1289 0.0000 C 0 0 4.2016 -20.3690 0.0000 C 0 0 4.2028 -19.5401 0.0000 C 0 0 3.4148 -19.2827 0.0000 S 0 0 2.9266 -19.9526 0.0000 C 0 0 3.4128 -20.6239 0.0000 C 0 0 4.9128 -18.3039 0.0000 N 0 0 2.1016 -19.9514 0.0000 C 0 0 1.2750 -19.9458 0.0000 C 0 0 0.4500 -19.9402 0.0000 C 0 0 2 0 0 0 -0.0317 -19.2649 0.0000 C 0 0 -0.8181 -19.5146 0.0000 C 0 0 2 0 0 0 -0.8236 -20.3396 0.0000 C 0 0 -0.0408 -20.5997 0.0000 N 0 0 -1.5289 -19.0958 0.0000 O 0 0 -1.5220 -18.2708 0.0000 C 0 0 -2.2330 -17.8524 0.0000 N 0 0 -0.8041 -17.8643 0.0000 O 0 0 -2.2245 -17.0255 0.0000 C 0 0 -2.9314 -16.6072 0.0000 C 0 0 -3.6517 -17.0102 0.0000 O 0 0 -3.6605 -17.8361 0.0000 C 0 0 -2.9491 -18.2590 0.0000 C 0 0 5.6263 -17.8898 0.0000 C 0 0 6.3386 -18.3037 0.0000 C 0 0 6.3299 -16.6537 0.0000 C 0 0 5.6198 -17.0694 0.0000 C 0 0 7.0503 -17.0644 0.0000 C 0 0 7.0547 -17.8884 0.0000 C 0 0 7.8397 -18.1389 0.0000 C 0 0 8.3206 -17.4696 0.0000 N 0 0 7.8323 -16.8063 0.0000 N 0 0 8.2319 -16.0846 0.0000 C 0 0 9.0568 -16.0698 0.0000 C 0 0 9.4774 -16.7783 0.0000 C 0 0 10.3015 -16.7639 0.0000 C 0 0 10.7020 -16.0416 0.0000 C 0 0 10.2723 -15.3323 0.0000 C 0 0 9.4496 -15.3502 0.0000 C 0 0 10.7264 -17.4711 0.0000 F 0 0 7.8067 -15.3776 0.0000 C 0 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 28 32 1 0 13 14 1 0 31 29 1 0 2 3 1 0 29 30 2 0 30 27 1 0 31 32 2 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 1 0 7 8 1 0 37 38 2 0 15 18 1 6 38 39 1 0 8 9 2 0 39 40 2 0 18 19 1 0 40 41 1 0 9 5 1 0 41 42 2 0 42 37 1 0 20 19 1 0 39 43 1 0 4 6 1 0 36 44 1 0 M END > 6.92081875395237 > 6.88605664769316 $$$$ 11280715202D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 4.1167 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -9.1250 0.0000 N 0 0 0 0 0 0 0 0 0 3.4042 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 6.2542 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 2.6917 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 6.9625 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 7.6667 -4.9792 0.0000 C 0 0 3 0 0 0 0 0 0 1.9792 -7.4792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9750 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 5.5292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 6.2500 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 7.6625 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 8.3875 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 16 2 0 0 0 15 8 1 0 0 0 16 22 1 0 0 0 17 21 2 0 0 0 18 14 1 0 0 0 19 11 1 0 0 0 20 12 1 0 0 0 21 15 1 0 0 0 22 15 2 0 0 0 23 18 1 0 0 0 24 18 1 0 0 0 25 20 1 0 0 0 26 19 1 0 0 0 12 7 1 0 0 0 4 13 1 0 0 0 14 17 1 0 0 0 M END > 6.64 > 6.63827216398241 $$$$ 11280715202D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 5.6417 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 7.7792 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.2125 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.0542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 7.7500 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4917 -6.9542 0.0000 O 0 0 0 0 0 0 0 0 0 8.4792 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 16 1 0 0 0 18 11 1 0 0 0 19 12 1 0 0 0 20 21 1 0 0 0 21 14 2 0 0 0 22 20 2 0 0 0 23 19 1 0 0 0 24 18 1 0 0 0 12 7 1 0 0 0 4 13 1 0 0 0 22 16 1 0 0 0 M END > 6.09 > 6.08618614761628 $$$$ 11280715202D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 5.6417 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 7.7792 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.2125 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.0542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4917 -6.9542 0.0000 O 0 0 0 0 0 0 0 0 0 7.7500 -1.9917 0.0000 Br 0 0 0 0 0 0 0 0 0 8.4792 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 11 1 0 0 0 18 12 1 0 0 0 19 16 1 0 0 0 20 21 1 0 0 0 21 14 2 0 0 0 22 20 2 0 0 0 23 18 1 0 0 0 24 17 1 0 0 0 25 24 1 0 0 0 26 23 1 0 0 0 12 7 1 0 0 0 4 13 1 0 0 0 22 16 1 0 0 0 M END > 6.38 > 6.3767507096021 $$$$ SciTegic10191216022D 36 41 0 0 0 0 999 V2000 6.0920 -18.9486 0.0000 C 0 0 6.0920 -17.6147 0.0000 C 0 0 5.6050 -18.2816 0.0000 C 0 0 5.8359 -16.8290 0.0000 C 0 0 6.8735 -17.8708 0.0000 C 0 0 6.8735 -18.6925 0.0000 N 0 0 7.5907 -19.1076 0.0000 N 0 0 8.3037 -18.6925 0.0000 C 0 0 8.3037 -17.8708 0.0000 N 0 0 7.5907 -17.4558 0.0000 C 0 0 7.5907 -16.6340 0.0000 N 0 0 8.3037 -16.2190 0.0000 C 0 0 9.0168 -16.6340 0.0000 C 0 0 9.0168 -14.9822 0.0000 C 0 0 8.3037 -15.3972 0.0000 C 0 0 9.7298 -15.3972 0.0000 C 0 0 9.7298 -16.2190 0.0000 C 0 0 10.5156 -16.4751 0.0000 C 0 0 10.9984 -15.8081 0.0000 N 0 0 10.5156 -15.1411 0.0000 N 0 0 10.7675 -14.3554 0.0000 C 0 0 11.5822 -14.2270 0.0000 C 0 0 12.1043 -14.8668 0.0000 C 0 0 12.9190 -14.7384 0.0000 C 0 0 13.2117 -13.9703 0.0000 C 0 0 12.6937 -13.3306 0.0000 C 0 0 11.8790 -13.4589 0.0000 C 0 0 13.4370 -15.3781 0.0000 F 0 0 5.0289 -16.6573 0.0000 N 0 0 4.5238 -17.3113 0.0000 C 0 0 3.6969 -17.3253 0.0000 C 0 0 4.8302 -15.8591 0.0000 C 0 0 3.1701 -16.6920 0.0000 C 0 0 4.0796 -15.5133 0.0000 C 0 0 3.3426 -15.8863 0.0000 N 0 0 3.3544 -18.0723 0.0000 C 0 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 17 1 0 16 14 1 0 14 15 2 0 15 12 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 16 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 24 28 1 0 4 29 1 0 29 30 1 0 1 6 1 0 30 31 1 0 5 2 2 0 29 32 1 0 2 3 1 0 31 33 1 0 3 1 2 0 32 34 1 0 2 4 1 0 33 35 1 0 34 35 1 0 5 6 1 0 31 36 1 0 M END > 6.88605664769316 > 7.13076828026902 $$$$ 11280715542D 1 1.00000 0.00000 0 39 43 0 0 0 999 V2000 0.1261 -10.1691 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2527 -9.4420 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0782 -9.4070 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4532 -8.6806 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2785 -8.6456 0.0000 S 0 0 3 0 0 0 0 0 0 -2.3161 -9.4681 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2439 -7.8164 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1059 -8.6061 0.0000 C 0 0 0 0 0 0 0 0 0 2.9758 -10.8613 0.0000 C 0 0 0 0 0 0 0 0 0 2.9746 -11.6886 0.0000 C 0 0 0 0 0 0 0 0 0 3.6889 -12.1015 0.0000 C 0 0 0 0 0 0 0 0 0 3.6873 -10.4486 0.0000 C 0 0 0 0 0 0 0 0 0 4.4021 -10.8580 0.0000 C 0 0 0 0 0 0 0 0 0 4.4027 -11.6845 0.0000 C 0 0 0 0 0 0 0 0 0 5.1177 -12.0954 0.0000 N 0 0 0 0 0 0 0 0 0 5.8324 -11.6810 0.0000 C 0 0 0 0 0 0 0 0 0 5.8278 -10.8514 0.0000 N 0 0 0 0 0 0 0 0 0 5.1123 -10.4441 0.0000 C 0 0 0 0 0 0 0 0 0 5.1082 -9.6192 0.0000 N 0 0 0 0 0 0 0 0 0 5.8206 -9.2031 0.0000 C 0 0 0 0 0 0 0 0 0 6.5343 -9.6120 0.0000 C 0 0 0 0 0 0 0 0 0 7.2462 -9.1965 0.0000 C 0 0 0 0 0 0 0 0 0 7.2425 -8.3706 0.0000 C 0 0 0 0 0 0 0 0 0 6.5209 -7.9619 0.0000 C 0 0 0 0 0 0 0 0 0 5.8119 -8.3797 0.0000 C 0 0 0 0 0 0 0 0 0 7.9542 -7.9535 0.0000 O 0 0 0 0 0 0 0 0 0 8.6714 -8.3615 0.0000 C 0 0 0 0 0 0 0 0 0 9.3831 -7.9443 0.0000 C 0 0 0 0 0 0 0 0 0 10.0980 -8.3549 0.0000 C 0 0 0 0 0 0 0 0 0 10.8093 -7.9386 0.0000 C 0 0 0 0 0 0 0 0 0 10.8046 -7.1126 0.0000 C 0 0 0 0 0 0 0 0 0 10.0824 -6.7049 0.0000 C 0 0 0 0 0 0 0 0 0 9.3740 -7.1237 0.0000 C 0 0 0 0 0 0 0 0 0 2.2611 -10.4491 0.0000 C 0 0 0 0 0 0 0 0 0 2.1743 -9.6289 0.0000 C 0 0 0 0 0 0 0 0 0 1.3673 -9.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0.9550 -10.1723 0.0000 C 0 0 0 0 0 0 0 0 0 1.5074 -10.7850 0.0000 O 0 0 0 0 0 0 0 0 0 11.5262 -8.3468 0.0000 F 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 19 20 1 0 0 0 10 11 2 0 0 0 20 21 2 0 0 0 11 14 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 2 0 0 0 13 12 1 0 0 0 23 24 1 0 0 0 12 9 2 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 1 2 1 0 0 0 23 26 1 0 0 0 5 7 2 0 0 0 26 27 1 0 0 0 13 14 1 0 0 0 27 28 1 0 0 0 3 4 1 0 0 0 28 29 2 0 0 0 14 15 2 0 0 0 29 30 1 0 0 0 5 8 1 0 0 0 30 31 2 0 0 0 15 16 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 16 17 2 0 0 0 9 34 1 0 0 0 34 35 2 0 0 0 4 5 1 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 9 10 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 34 1 0 0 0 37 1 1 0 0 0 18 19 1 0 0 0 30 39 1 0 0 0 M END > 7.61978875828839 > 7.50863830616573 $$$$ 11280715502D 1 1.00000 0.00000 0 33 36 0 0 0 999 V2000 12.0694 -29.1250 0.0000 C 0 0 0 0 0 0 0 0 0 12.0682 -29.9523 0.0000 N 0 0 0 0 0 0 0 0 0 12.7831 -30.3652 0.0000 C 0 0 0 0 0 0 0 0 0 12.7813 -28.7122 0.0000 C 0 0 0 0 0 0 0 0 0 13.4966 -29.1213 0.0000 C 0 0 0 0 0 0 0 0 0 13.4974 -29.9482 0.0000 C 0 0 0 0 0 0 0 0 0 14.2127 -30.3591 0.0000 N 0 0 0 0 0 0 0 0 0 14.9277 -29.9444 0.0000 C 0 0 0 0 0 0 0 0 0 14.9230 -29.1144 0.0000 N 0 0 0 0 0 0 0 0 0 14.2071 -28.7072 0.0000 C 0 0 0 0 0 0 0 0 0 14.2027 -27.8822 0.0000 N 0 0 0 0 0 0 0 0 0 14.9150 -27.4659 0.0000 C 0 0 0 0 0 0 0 0 0 15.6306 -27.8801 0.0000 C 0 0 0 0 0 0 0 0 0 16.3424 -27.4645 0.0000 C 0 0 0 0 0 0 0 0 0 16.3385 -26.6386 0.0000 C 0 0 0 0 0 0 0 0 0 15.6168 -26.2301 0.0000 C 0 0 0 0 0 0 0 0 0 14.9080 -26.6481 0.0000 C 0 0 0 0 0 0 0 0 0 11.3548 -28.7126 0.0000 N 0 0 0 0 0 0 0 0 0 10.6405 -29.1253 0.0000 C 0 0 0 0 0 0 0 0 0 9.9259 -28.7130 0.0000 C 0 0 0 0 0 0 0 0 0 10.6407 -29.9503 0.0000 O 0 0 0 0 0 0 0 0 0 9.2083 -28.3000 0.0000 C 0 0 0 0 0 0 0 0 0 15.6095 -25.4051 0.0000 Br 0 0 0 0 0 0 0 0 0 17.0502 -26.2214 0.0000 F 0 0 0 0 0 0 0 0 0 8.4933 -27.8885 0.0000 C 0 0 0 0 0 0 0 0 0 8.4922 -27.0635 0.0000 C 0 0 0 0 0 0 0 0 0 7.7771 -26.6520 0.0000 N 0 0 3 0 0 0 0 0 0 7.7812 -25.8240 0.0000 C 0 0 0 0 0 0 0 0 0 7.0702 -25.4126 0.0000 C 0 0 0 0 0 0 0 0 0 6.3539 -25.8226 0.0000 N 0 0 3 0 0 0 0 0 0 6.3530 -26.6485 0.0000 C 0 0 0 0 0 0 0 0 0 7.0685 -27.0645 0.0000 C 0 0 0 0 0 0 0 0 0 5.6404 -25.4083 0.0000 C 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 1 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 2 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 2 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 2 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 3 6 1 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 1 2 1 0 0 0 30 33 1 0 0 0 M END > 8.95860731484177 > 9.30102999566398 $$$$ SciTegic01161211252D 32 34 0 0 0 0 999 V2000 13.5331 -1.7110 0.0000 N 0 0 14.2495 -1.2977 0.0000 C 0 0 14.2466 -0.4672 0.0000 N 0 0 13.5313 -0.0580 0.0000 C 0 0 12.8182 -1.2982 0.0000 C 0 0 12.8206 -0.4726 0.0000 C 0 0 12.1079 -0.0596 0.0000 C 0 0 11.3924 -0.4711 0.0000 C 0 0 11.3941 -1.2998 0.0000 C 0 0 12.1074 -1.7090 0.0000 C 0 0 10.6806 -1.7140 0.0000 O 0 0 9.9652 -1.3032 0.0000 C 0 0 10.6779 -0.0587 0.0000 O 0 0 9.9635 -0.4713 0.0000 C 0 0 9.2489 -0.0589 0.0000 C 0 0 8.5345 -0.4716 0.0000 C 0 0 7.8200 -0.0592 0.0000 C 0 0 7.1056 -0.4718 0.0000 C 0 0 6.3910 -0.0594 0.0000 C 0 0 5.6766 -0.4721 0.0000 C 0 0 5.6768 -1.2971 0.0000 O 0 0 4.9621 -0.0597 0.0000 N 0 0 4.2477 -0.4723 0.0000 O 0 0 13.5277 0.7670 0.0000 N 0 0 14.2404 1.1825 0.0000 C 0 0 14.9561 0.7716 0.0000 C 0 0 15.6683 1.1865 0.0000 C 0 0 15.6652 2.0124 0.0000 C 0 0 14.9440 2.4216 0.0000 C 0 0 14.2347 2.0044 0.0000 C 0 0 16.3844 0.7767 0.0000 C 0 0 17.0958 0.3667 0.0000 C 0 0 15 16 1 0 7 8 1 0 16 17 1 0 3 4 2 0 17 18 1 0 8 9 2 0 18 19 1 0 4 6 1 0 19 20 1 0 9 10 1 0 20 21 2 0 10 5 2 0 20 22 1 0 1 2 2 0 22 23 1 0 9 11 1 0 4 24 1 0 5 1 1 0 24 25 1 0 11 12 1 0 25 26 2 0 5 6 1 0 26 27 1 0 8 13 1 0 27 28 2 0 2 3 1 0 28 29 1 0 13 14 1 0 29 30 2 0 30 25 1 0 6 7 2 0 27 31 1 0 14 15 1 0 31 32 3 0 M END > 8.61978875828839 > 7.80410034759077 $$$$ 11280715422D 1 1.00000 0.00000 0 43 47 0 0 0 999 V2000 0.0375 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3167 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6083 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 -1.6375 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6083 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8833 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 1.9500 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.5917 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5208 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9417 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0833 -0.5292 0.0000 N 0 0 3 0 0 0 0 0 0 1.3167 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3042 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8000 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5208 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 -6.3542 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 1.9375 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 0.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3000 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4458 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 4.5167 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0833 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7208 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7250 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3542 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 4.6667 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5208 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7667 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.3667 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 5.9167 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 30 1 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 26 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 14 2 0 0 0 25 36 1 0 0 0 26 28 2 0 0 0 27 15 1 0 0 0 28 19 1 0 0 0 29 23 1 0 0 0 30 22 1 0 0 0 31 12 1 0 0 0 32 29 1 0 0 0 33 17 1 0 0 0 34 17 1 0 0 0 35 33 1 0 0 0 36 34 1 0 0 0 37 31 1 0 0 0 38 32 2 0 0 0 39 32 1 0 0 0 40 37 1 0 0 0 41 38 1 0 0 0 42 39 2 0 0 0 43 42 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 20 15 2 0 0 0 25 35 1 0 0 0 43 41 2 0 0 0 M END > 7.69897000433602 > 7.22914798835786 $$$$ SciTegic01161211253D 33 35 0 0 0 0 999 V2000 16.0902 -13.9458 0.0000 C 0 0 16.0891 -14.7732 0.0000 C 0 0 16.8039 -15.1860 0.0000 C 0 0 16.8021 -13.5330 0.0000 C 0 0 17.5175 -13.9422 0.0000 C 0 0 17.5182 -14.7690 0.0000 C 0 0 18.2335 -15.1800 0.0000 N 0 0 18.9486 -14.7652 0.0000 C 0 0 18.9438 -13.9352 0.0000 N 0 0 18.2279 -13.5280 0.0000 C 0 0 15.3757 -13.5335 0.0000 O 0 0 18.2235 -12.7030 0.0000 N 0 0 18.9358 -12.2867 0.0000 C 0 0 1 0 0 0 14.6613 -13.9461 0.0000 C 0 0 13.9467 -13.5338 0.0000 C 0 0 13.2324 -13.9465 0.0000 C 0 0 12.5178 -13.5341 0.0000 C 0 0 11.8034 -13.9468 0.0000 C 0 0 11.0888 -13.5345 0.0000 C 0 0 10.3745 -13.9472 0.0000 C 0 0 9.6599 -13.5348 0.0000 N 0 0 10.3747 -14.7722 0.0000 O 0 0 8.9455 -13.9475 0.0000 O 0 0 19.6525 -12.6954 0.0000 C 0 0 19.6516 -13.5178 0.0000 C 0 0 20.3674 -13.9264 0.0000 C 0 0 21.0807 -13.5101 0.0000 C 0 0 21.0736 -12.6808 0.0000 C 0 0 20.3572 -12.2759 0.0000 C 0 0 15.3743 -15.1851 0.0000 O 0 0 14.6601 -14.7720 0.0000 C 0 0 18.9314 -11.4617 0.0000 C 0 0 21.7978 -13.9178 0.0000 Cl 0 0 15 16 1 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 1 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 20 22 2 0 21 23 1 0 1 11 1 0 13 24 1 0 2 3 1 0 24 25 2 0 10 12 1 0 25 26 1 0 5 6 1 0 26 27 2 0 12 13 1 0 27 28 1 0 3 6 2 0 28 29 2 0 29 24 1 0 11 14 1 0 2 30 1 0 6 7 1 0 30 31 1 0 14 15 1 0 13 32 1 1 1 2 2 0 27 33 1 0 M END > 6.21183162885883 > 6.25422278211024 $$$$ 11280715472D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 4.6417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -3.8625 0.0000 N 0 0 0 0 0 0 0 0 0 4.6375 -2.6292 0.0000 N 0 0 0 0 0 0 0 0 0 1.0625 -1.3875 0.0000 N 0 0 3 0 0 0 0 0 0 6.7750 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2125 -2.6292 0.0000 O 0 0 0 0 0 0 0 0 0 4.6500 -5.1042 0.0000 N 0 0 0 0 0 0 0 0 0 5.3625 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 5.3500 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 6.7667 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 9.1250 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 7.4792 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 8.9042 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 10.2792 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 6.0500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -2.2167 0.0000 C 0 0 3 0 0 0 0 0 0 2.4917 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 1.0625 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 8.1917 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 7.5667 -2.4167 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.3417 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 9.4917 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 9.9250 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 10.5000 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 9 3 1 0 0 0 10 11 2 0 0 0 11 4 1 0 0 0 12 5 1 0 0 0 13 19 1 0 0 0 14 2 1 0 0 0 15 17 2 0 0 0 16 13 1 0 0 0 17 25 1 0 0 0 18 29 2 0 0 0 19 27 2 0 0 0 20 9 1 0 0 0 21 20 1 0 0 0 22 20 1 0 0 0 23 22 1 0 0 0 24 21 1 0 0 0 25 16 1 0 0 0 26 7 1 0 0 0 27 12 1 0 0 0 28 3 1 0 0 0 29 17 1 0 0 0 30 6 1 0 0 0 31 34 1 0 0 0 32 15 1 0 0 0 33 18 1 0 0 0 34 14 2 0 0 0 14 10 1 0 0 0 28 31 2 0 0 0 7 13 2 0 0 0 24 6 1 0 0 0 32 33 2 0 0 0 M END > 6.16115090926274 > 8.69897000433602 $$$$ SciTegic01161211242D 36 37 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2995 2.9981 0.0000 N 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 3.9072 5.9922 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.6056 5.2467 0.0000 C 0 0 -6.5006 -6.0101 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.6003 3.7467 0.0000 C 0 0 5.2037 5.2377 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -2.8664 3.6008 0.0000 O 0 0 -9.0986 -7.5105 0.0000 O 0 0 5.1985 3.7377 0.0000 C 0 0 -5.2030 4.9560 0.0000 C 0 0 3.9114 7.1922 0.0000 Cl 0 0 3.8969 2.9922 0.0000 C 0 0 6.2450 5.8341 0.0000 F 0 0 -3.9091 -1.5019 0.0000 O 0 0 11.5059 -0.3837 0.0000 Cl 0 0 9.0059 -0.3837 0.0000 Cl 0 0 -5.2025 -5.2568 0.0000 C 0 0 -5.2049 -3.7560 0.0000 C 0 0 -6.5005 -7.5101 0.0000 C 0 0 -7.7999 -5.2603 0.0000 C 0 0 -7.7994 -8.2603 0.0000 C 0 0 -9.0988 -6.0105 0.0000 C 0 0 -3.9067 -3.0027 0.0000 C 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 5 2 0 2 6 1 0 4 7 1 0 2 8 1 0 5 9 1 0 5 10 1 0 7 10 2 0 9 11 1 0 4 13 2 0 12 14 1 0 6 16 2 0 13 16 1 0 8 17 1 0 14 17 2 0 12 18 2 0 11 19 1 0 11 20 2 0 18 22 1 0 19 23 2 0 12 24 1 0 17 25 1 0 22 25 2 0 18 26 1 0 10 27 1 0 15 30 1 0 30 31 1 0 15 32 1 0 15 33 1 0 21 34 1 0 32 34 1 0 21 35 1 0 33 35 1 0 27 36 1 0 31 36 1 0 M END > 8.82390874094432 > 8.13076828026902 $$$$ 11280715482D 1 1.00000 0.00000 0 39 44 0 0 0 999 V2000 -0.0583 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 1.8583 0.0000 N 0 0 3 0 0 0 0 0 0 0.5750 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1750 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7500 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7500 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 5.0542 0.0000 N 0 0 3 0 0 0 0 0 0 3.5917 4.4542 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 2.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0.5750 1.4875 0.0000 N 0 0 0 0 0 0 0 0 0 2.4667 4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2708 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0.5750 3.7083 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.3875 5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 1.8375 5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 1.8375 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0083 1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9125 0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 1.2042 4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9708 3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9000 6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2833 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9125 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2875 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1833 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6833 3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9250 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8125 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 7.5542 0.0000 C 0 0 0 0 0 0 0 0 0 1.9250 7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1833 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 12 1 0 0 0 8 17 2 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 20 2 0 0 0 12 19 2 0 0 0 13 4 1 0 0 0 14 13 1 0 0 0 15 3 1 0 0 0 16 9 1 0 0 0 17 11 1 0 0 0 18 7 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 15 1 0 0 0 22 14 2 0 0 0 23 14 1 0 0 0 24 21 2 0 0 0 25 5 1 0 0 0 26 18 1 0 0 0 27 23 1 0 0 0 28 27 1 0 0 0 29 26 1 0 0 0 30 26 2 0 0 0 31 28 2 0 0 0 32 28 1 0 0 0 33 25 1 0 0 0 34 29 2 0 0 0 35 31 1 0 0 0 36 32 2 0 0 0 37 30 1 0 0 0 38 37 2 0 0 0 39 36 1 0 0 0 4 6 2 0 0 0 10 16 2 0 0 0 12 11 1 0 0 0 8 7 1 0 0 0 35 39 2 0 0 0 34 38 1 0 0 0 M END > 6.67778070526608 > 6.76955107862173 $$$$ 11280715482D 1 1.00000 0.00000 0 31 35 0 0 0 999 V2000 1.9167 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -3.5500 0.0000 N 0 0 3 0 0 0 0 0 0 1.1375 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 0.0083 0.0000 N 0 0 3 0 0 0 0 0 0 6.0417 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 2.6292 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 4.7750 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0.8792 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -3.8417 0.0000 O 0 0 0 0 0 0 0 0 0 5.2542 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.5125 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 12 1 0 0 0 8 16 2 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 19 2 0 0 0 12 18 2 0 0 0 13 2 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 11 1 0 0 0 17 7 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 14 1 0 0 0 21 13 2 0 0 0 22 4 1 0 0 0 23 20 2 0 0 0 24 13 1 0 0 0 25 17 1 0 0 0 26 25 2 0 0 0 27 25 1 0 0 0 28 22 1 0 0 0 29 26 1 0 0 0 30 27 2 0 0 0 31 30 1 0 0 0 2 6 2 0 0 0 10 15 2 0 0 0 11 12 1 0 0 0 8 7 1 0 0 0 29 31 2 0 0 0 M END > 7.69897000433602 > 7.39794000867204 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 3.0694 -6.2166 0.0000 C 0 0 3.0682 -7.0440 0.0000 C 0 0 3.7831 -7.4569 0.0000 C 0 0 4.4995 -7.0435 0.0000 C 0 0 4.4966 -6.2130 0.0000 C 0 0 3.7813 -5.8039 0.0000 C 0 0 5.2111 -7.4575 0.0000 C 0 0 5.1833 -8.2824 0.0000 N 0 0 5.9591 -8.5632 0.0000 N 0 0 6.4658 -7.9121 0.0000 C 0 0 6.0032 -7.2291 0.0000 C 0 0 7.2894 -7.9378 0.0000 C 0 0 7.6774 -8.6671 0.0000 C 0 0 8.5012 -8.6946 0.0000 C 0 0 8.9379 -7.9937 0.0000 C 0 0 8.5448 -7.2634 0.0000 C 0 0 7.7223 -7.2395 0.0000 C 0 0 6.1831 -9.3573 0.0000 C 0 0 5.6764 -10.0083 0.0000 N 0 0 6.1390 -10.6915 0.0000 C 0 0 6.9317 -10.4626 0.0000 C 0 0 6.9589 -9.6381 0.0000 S 0 0 5.8582 -11.4672 0.0000 O 0 0 2.3548 -5.8043 0.0000 Cl 0 0 9.7625 -8.0198 0.0000 C 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.17587416608345 > 5.08990945440593 $$$$ 11280715422D 1 1.00000 0.00000 0 41 45 0 0 0 999 V2000 -0.2833 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9583 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6208 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3875 -1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9583 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2958 -0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 1.7167 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6208 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 2.3917 0.1958 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9583 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6458 -0.6000 0.0000 N 0 0 3 0 0 0 0 0 0 1.0542 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 1.0417 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6208 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2958 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9583 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 1.7042 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 0.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 -6.4000 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 1.0375 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9708 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2958 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6458 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4000 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2958 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 4.9792 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9583 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 5.2917 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 5.7125 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 5.8667 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 30 1 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 25 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 14 2 0 0 0 25 28 2 0 0 0 26 15 1 0 0 0 27 33 1 0 0 0 28 19 1 0 0 0 29 23 1 0 0 0 30 22 1 0 0 0 31 12 1 0 0 0 32 17 1 0 0 0 33 17 1 0 0 0 34 29 1 0 0 0 35 31 1 0 0 0 36 34 2 0 0 0 37 34 1 0 0 0 38 35 1 0 0 0 39 37 2 0 0 0 40 36 1 0 0 0 41 39 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 20 15 2 0 0 0 27 32 1 0 0 0 41 40 2 0 0 0 M END > 7.58502665202918 > 7.39794000867204 $$$$ SciTegic06011109532D 25 27 0 0 0 0 999 V2000 6.2238 -20.0096 0.0000 C 0 0 6.2246 -20.8370 0.0000 C 0 0 6.9409 -21.2462 0.0000 N 0 0 7.6570 -20.8332 0.0000 C 0 0 7.6523 -20.0027 0.0000 N 0 0 6.9353 -19.5931 0.0000 C 0 0 6.9310 -18.7676 0.0000 N 0 0 7.6444 -18.3531 0.0000 C 0 0 8.3575 -18.7634 0.0000 C 0 0 9.0703 -18.3496 0.0000 C 0 0 9.0664 -17.5232 0.0000 C 0 0 8.3437 -17.1122 0.0000 C 0 0 7.6338 -17.5325 0.0000 C 0 0 9.7878 -18.7568 0.0000 Cl 0 0 9.7792 -17.1036 0.0000 O 0 0 10.4974 -17.5137 0.0000 C 0 0 11.2061 -17.0941 0.0000 C 0 0 11.9223 -17.5068 0.0000 C 0 0 12.6346 -17.0879 0.0000 C 0 0 12.6297 -16.2615 0.0000 C 0 0 11.9064 -15.8557 0.0000 C 0 0 11.1971 -16.2728 0.0000 C 0 0 13.3527 -17.4985 0.0000 F 0 0 5.5144 -21.2497 0.0000 C 0 0 5.5110 -19.6013 0.0000 C 0 0 6 1 1 0 12 13 2 0 13 8 1 0 1 2 2 0 10 14 1 0 6 7 1 0 11 15 1 0 3 4 2 0 15 16 1 0 7 8 1 0 16 17 1 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 M END > 7.76955107862173 > 6.85387196432176 $$$$ 11280715502D 1 1.00000 0.00000 0 34 36 0 0 0 999 V2000 9.8986 -12.7666 0.0000 C 0 0 0 0 0 0 0 0 0 9.8974 -13.5940 0.0000 N 0 0 0 0 0 0 0 0 0 10.6122 -14.0069 0.0000 C 0 0 0 0 0 0 0 0 0 10.6104 -12.3539 0.0000 C 0 0 0 0 0 0 0 0 0 11.3258 -12.7630 0.0000 C 0 0 0 0 0 0 0 0 0 11.3266 -13.5898 0.0000 C 0 0 0 0 0 0 0 0 0 12.0419 -14.0008 0.0000 N 0 0 0 0 0 0 0 0 0 12.7569 -13.5860 0.0000 C 0 0 0 0 0 0 0 0 0 12.7521 -12.7561 0.0000 N 0 0 0 0 0 0 0 0 0 12.0362 -12.3488 0.0000 C 0 0 0 0 0 0 0 0 0 12.0319 -11.5239 0.0000 N 0 0 0 0 0 0 0 0 0 12.7441 -11.1076 0.0000 C 0 0 0 0 0 0 0 0 0 13.4598 -11.5218 0.0000 C 0 0 0 0 0 0 0 0 0 14.1716 -11.1062 0.0000 C 0 0 0 0 0 0 0 0 0 14.1676 -10.2803 0.0000 C 0 0 0 0 0 0 0 0 0 13.4460 -9.8718 0.0000 C 0 0 0 0 0 0 0 0 0 12.7371 -10.2897 0.0000 C 0 0 0 0 0 0 0 0 0 9.1840 -12.3543 0.0000 N 0 0 0 0 0 0 0 0 0 8.4696 -12.7670 0.0000 C 0 0 0 0 0 0 0 0 0 7.7551 -12.3546 0.0000 C 0 0 0 0 0 0 0 0 0 8.4698 -13.5920 0.0000 O 0 0 0 0 0 0 0 0 0 7.0375 -11.9417 0.0000 C 0 0 0 0 0 0 0 0 0 13.4387 -9.0468 0.0000 Cl 0 0 0 0 0 0 0 0 0 14.8794 -9.8631 0.0000 F 0 0 0 0 0 0 0 0 0 6.3225 -11.5301 0.0000 C 0 0 0 0 0 0 0 0 0 6.3213 -10.7051 0.0000 N 0 0 3 0 0 0 0 0 0 5.6063 -10.2936 0.0000 C 0 0 0 0 0 0 0 0 0 5.6052 -9.4686 0.0000 C 0 0 0 0 0 0 0 0 0 4.8901 -9.0571 0.0000 C 0 0 0 0 0 0 0 0 0 4.8890 -8.2321 0.0000 C 0 0 0 0 0 0 0 0 0 7.0352 -10.2917 0.0000 C 0 0 0 0 0 0 0 0 0 7.7503 -10.7032 0.0000 C 0 0 0 0 0 0 0 0 0 8.4642 -10.2897 0.0000 C 0 0 0 0 0 0 0 0 0 9.1792 -10.7012 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 1 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 2 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 2 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 2 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 3 6 1 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 6 7 1 0 0 0 26 31 1 0 0 0 14 15 1 0 0 0 31 32 1 0 0 0 1 2 1 0 0 0 32 33 1 0 0 0 15 16 2 0 0 0 33 34 1 0 0 0 M END > 7.76955107862173 > 7.17392519729917 $$$$ SciTegic 2D 39 44 0 0 0 0 999 V2000 -5.1229 -0.2531 0.0000 C 0 0 -4.3692 -0.5887 0.0000 N 0 0 -3.7018 -0.1038 0.0000 C 0 0 -2.9481 -0.4393 0.0000 C 0 0 -2.8619 -1.2598 0.0000 N 0 0 -2.1082 -1.5954 0.0000 C 0 0 -1.4407 -1.1104 0.0000 C 0 0 -1.4407 -0.2854 0.0000 C 0 0 -0.6561 -0.0305 0.0000 C 0 0 -0.1712 -0.6979 0.0000 C 0 0 -0.6561 -1.3654 0.0000 O 0 0 0.6538 -0.6979 0.0000 C 0 0 1.1387 -0.0305 0.0000 C 0 0 1.9233 -0.2854 0.0000 C 0 0 2.6378 0.1271 0.0000 N 0 0 3.3523 -0.2854 0.0000 C 0 0 3.3523 -1.1104 0.0000 N 0 0 2.6378 -1.5229 0.0000 C 0 0 2.6378 -2.3479 0.0000 N 0 0 1.9233 -2.7604 0.0000 C 0 0 1.9233 -3.5854 0.0000 C 0 0 1.2089 -3.9979 0.0000 C 0 0 0.4944 -3.5854 0.0000 C 0 0 -0.2201 -3.9979 0.0000 O 0 0 -0.2201 -4.8229 0.0000 C 0 0 -0.9345 -5.2354 0.0000 C 0 0 -0.9345 -6.0604 0.0000 C 0 0 -1.6490 -6.4729 0.0000 C 0 0 -2.3635 -6.0604 0.0000 C 0 0 -2.3635 -5.2354 0.0000 C 0 0 -3.0780 -4.8229 0.0000 F 0 0 -1.6490 -4.8229 0.0000 C 0 0 0.4944 -2.7604 0.0000 C 0 0 -0.2201 -2.3479 0.0000 Cl 0 0 1.2089 -2.3479 0.0000 C 0 0 1.9233 -1.1104 0.0000 C 0 0 1.1387 -1.3654 0.0000 S 0 0 -3.5293 -1.7447 0.0000 C 0 0 -4.2830 -1.4092 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 7 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 26 32 1 0 23 33 1 0 33 34 1 0 33 35 2 0 20 35 1 0 18 36 2 0 14 36 1 0 36 37 1 0 12 37 1 0 5 38 1 0 38 39 1 0 2 39 1 0 M END > 8.30102999566398 > 6.60205999132796 $$$$ 11280715132D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 1.2875 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 -1.7750 0.0000 N 0 0 0 0 0 0 0 0 0 1.2875 -0.8792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8333 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3125 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3500 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -2.6792 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7875 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 1.8125 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3125 -2.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0.2542 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 -0.8667 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.8750 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3958 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 2.3125 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9125 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 7 5 3 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 14 4 1 0 0 0 15 14 2 0 0 0 16 6 2 0 0 0 17 8 2 0 0 0 18 15 1 0 0 0 19 13 2 0 0 0 20 18 1 0 0 0 21 7 1 0 0 0 22 21 1 0 0 0 23 24 2 0 0 0 24 14 1 0 0 0 25 23 1 0 0 0 26 22 1 0 0 0 10 8 1 0 0 0 17 19 1 0 0 0 25 18 2 0 0 0 M END > 8.04575749056067 > 7.48148606012211 $$$$ 11280715522D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 -0.3389 -10.1583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3401 -10.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0.3747 -11.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0.3729 -9.7455 0.0000 C 0 0 0 0 0 0 0 0 0 1.0883 -10.1547 0.0000 C 0 0 0 0 0 0 0 0 0 1.0871 -10.9877 0.0000 C 0 0 0 0 0 0 0 0 0 1.8040 -11.4030 0.0000 N 0 0 0 0 0 0 0 0 0 2.5267 -10.9898 0.0000 C 0 0 0 0 0 0 0 0 0 2.5279 -10.1567 0.0000 N 0 0 0 0 0 0 0 0 0 1.8064 -9.7369 0.0000 C 0 0 0 0 0 0 0 0 0 1.8064 -8.9119 0.0000 N 0 0 0 0 0 0 0 0 0 2.5209 -8.4994 0.0000 C 0 0 0 0 0 0 0 0 0 3.2318 -8.9132 0.0000 C 0 0 0 0 0 0 0 0 0 3.9458 -8.5014 0.0000 C 0 0 0 0 0 0 0 0 0 3.9463 -7.6755 0.0000 C 0 0 0 0 0 0 0 0 0 3.2268 -7.2631 0.0000 C 0 0 0 0 0 0 0 0 0 2.5158 -7.6773 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0535 -9.7460 0.0000 N 0 0 0 0 0 0 0 0 0 4.6600 -8.9143 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7679 -10.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4824 -9.7463 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7677 -10.9836 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1968 -10.1590 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9114 -9.7467 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6258 -10.1593 0.0000 Cl 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 2 3 2 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 1 2 1 0 0 0 14 15 2 0 0 0 5 4 1 0 0 0 15 16 1 0 0 0 4 1 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 10 2 0 0 0 1 18 1 0 0 0 6 7 2 0 0 0 14 19 1 0 0 0 7 8 1 0 0 0 18 20 1 0 0 0 8 9 2 0 0 0 20 21 1 0 0 0 9 10 1 0 0 0 20 22 2 0 0 0 5 6 1 0 0 0 21 23 1 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > 6.17005330405836 > 5.67778070526608 $$$$ SciTegic05231210502D 42 46 0 0 0 0 999 V2000 3.5109 -2.0746 0.0000 C 0 0 2.7572 -1.7390 0.0000 S 0 0 2.0036 -1.4035 0.0000 O 0 0 2.4217 -2.4927 0.0000 O 0 0 3.0928 -0.9853 0.0000 C 0 0 3.9133 -0.8991 0.0000 C 0 0 4.2488 -0.1454 0.0000 N 0 0 5.0693 -0.0592 0.0000 C 0 0 5.4049 0.6945 0.0000 C 0 0 4.9924 1.4090 0.0000 C 0 0 5.5444 2.0221 0.0000 C 0 0 6.2981 1.6865 0.0000 C 0 0 6.2119 0.8660 0.0000 O 0 0 7.0126 2.0990 0.0000 C 0 0 7.0126 2.9240 0.0000 C 0 0 7.7270 3.3365 0.0000 C 0 0 8.4415 2.9240 0.0000 C 0 0 9.1560 3.3365 0.0000 N 0 0 9.8704 2.9240 0.0000 C 0 0 9.8704 2.0990 0.0000 N 0 0 9.1560 1.6865 0.0000 C 0 0 9.1560 0.8615 0.0000 N 0 0 8.4415 0.4490 0.0000 C 0 0 8.4415 -0.3760 0.0000 C 0 0 7.7270 -0.7885 0.0000 C 0 0 7.0126 -0.3760 0.0000 C 0 0 6.2981 -0.7885 0.0000 O 0 0 6.2981 -1.6135 0.0000 C 0 0 7.0126 -2.0260 0.0000 C 0 0 7.0126 -2.8510 0.0000 C 0 0 7.7270 -3.2635 0.0000 C 0 0 8.4415 -2.8510 0.0000 C 0 0 8.4415 -2.0260 0.0000 C 0 0 7.7270 -1.6135 0.0000 C 0 0 9.1560 -1.6135 0.0000 C 0 0 9.8704 -1.2010 0.0000 F 0 0 8.7435 -0.8990 0.0000 F 0 0 9.5685 -2.3280 0.0000 F 0 0 7.0126 0.4490 0.0000 C 0 0 7.7270 0.8615 0.0000 C 0 0 8.4415 2.0990 0.0000 C 0 0 7.7270 1.6865 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 29 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 26 39 1 0 39 40 2 0 23 40 1 0 21 41 1 0 17 41 1 0 41 42 2 0 14 42 1 0 M END > 7.04095860767891 > 6.44369749923271 $$$$ 08180812482D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 0.0959 -25.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0.8154 -25.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0.8122 -24.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0.0940 -24.2895 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6171 -25.5300 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6157 -24.7007 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4036 -24.4425 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8925 -25.1132 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4062 -25.7849 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8001 -23.7188 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6250 -23.7003 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0214 -22.9768 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8462 -22.9583 0.0000 N 0 0 3 0 0 0 0 0 0 0.0908 -23.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0.8037 -23.0490 0.0000 C 0 0 0 0 0 0 0 0 0 1.5175 -23.4623 0.0000 C 0 0 0 0 0 0 0 0 0 2.2301 -23.0476 0.0000 C 0 0 0 0 0 0 0 0 0 2.2272 -22.2217 0.0000 C 0 0 0 0 0 0 0 0 0 1.5061 -21.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0.7966 -22.2290 0.0000 C 0 0 0 0 0 0 0 0 0 2.9396 -21.8054 0.0000 O 0 0 0 0 0 0 0 0 0 3.6564 -22.2142 0.0000 C 0 0 0 0 0 0 0 0 0 4.3687 -21.7980 0.0000 C 0 0 0 0 0 0 0 0 0 5.0833 -22.2091 0.0000 N 0 0 0 0 0 0 0 0 0 5.7953 -21.7936 0.0000 C 0 0 0 0 0 0 0 0 0 5.7915 -20.9676 0.0000 C 0 0 0 0 0 0 0 0 0 5.0697 -20.5591 0.0000 C 0 0 0 0 0 0 0 0 0 4.3608 -20.9769 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 -20.9870 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.2039 -22.1861 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9907 -22.0075 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2288 -23.6958 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0390 -23.8419 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6851 -23.2758 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6465 -22.4858 0.0000 C 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 7 8 2 0 0 0 17 18 2 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 4 6 1 0 0 0 18 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 1 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 2 3 1 0 0 0 19 29 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 6 7 1 0 0 0 13 30 1 0 0 0 30 31 1 0 0 0 13 32 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 31 1 0 0 0 32 33 1 0 0 0 M END > 9 > 9 $$$$ 11280714512D 1 1.00000 0.00000 0 35 38 0 0 0 999 V2000 -0.0708 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0.6417 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0.6417 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0708 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.3500 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7833 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9333 -4.5542 0.0000 N 0 0 3 0 0 0 0 0 0 1.3625 -2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 -4.3625 -5.3792 0.0000 N 0 0 3 0 0 0 0 0 0 2.7750 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9250 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 2.7625 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3583 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9333 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 0.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.0542 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 -1.5000 -2.0792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2208 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0833 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 4 2 0 0 0 8 10 1 0 0 0 9 4 1 0 0 0 10 3 2 0 0 0 11 5 1 0 0 0 12 16 1 0 0 0 13 32 1 0 0 0 14 6 1 0 0 0 15 25 1 0 0 0 16 18 2 0 0 0 17 14 2 0 0 0 18 9 1 0 0 0 19 22 1 0 0 0 20 11 1 0 0 0 21 11 2 0 0 0 22 29 2 0 0 0 23 20 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 13 1 0 0 0 27 13 1 0 0 0 28 12 1 0 0 0 29 18 1 0 0 0 30 19 1 0 0 0 31 10 1 0 0 0 32 33 1 0 0 0 33 35 1 0 0 0 34 15 1 0 0 0 35 31 1 0 0 0 6 8 2 0 0 0 17 7 1 0 0 0 12 19 2 0 0 0 24 15 1 0 0 0 M END > 8.18045606445813 > 6.73992861201492 $$$$ CDK 9/16/09,9:49 30 33 0 0 0 0 0 0 0 0999 V2000 -1.0400 -13.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -14.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 -13.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 -13.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -14.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -14.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -14.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -15.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 -15.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 -14.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -13.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -13.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 -12.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -12.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -12.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 -13.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -12.6789 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 -13.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -13.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -14.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -14.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 -14.2419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -13.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -13.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -12.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 -12.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 -11.7608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 -10.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -10.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -10.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 28 30 1 0 0 0 0 M END > 8.09691001300806 > 8.69897000433602 $$$$ 11280715422D 1 1.00000 0.00000 0 45 49 0 0 0 999 V2000 0.2542 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8583 -0.5042 0.0000 N 0 0 3 0 0 0 0 0 0 0.2542 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 -1.6167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3833 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6583 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 2.1792 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2.8167 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2958 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2.1750 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5750 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9375 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4958 -0.1375 0.0000 C 0 0 3 0 0 0 0 0 0 -4.8583 -1.2417 0.0000 C 0 0 3 0 0 0 0 0 0 -2.2958 -1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 2.1542 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2208 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 3.4417 0.6208 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5250 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6625 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 4.7500 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1292 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5000 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1292 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2208 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4958 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6625 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.2917 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 4.8917 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2958 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.9917 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 6.1417 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 28 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 4 2 0 0 0 10 2 1 0 0 0 11 7 1 0 0 0 12 5 1 0 0 0 13 7 2 0 0 0 14 12 3 0 0 0 15 11 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 8 2 0 0 0 19 10 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 22 15 1 0 0 0 23 20 1 0 0 0 24 3 1 0 0 0 25 3 1 0 0 0 26 15 2 0 0 0 27 30 2 0 0 0 28 21 1 0 0 0 29 16 1 0 0 0 30 19 1 0 0 0 31 23 1 0 0 0 32 13 1 0 0 0 33 31 1 0 0 0 34 35 1 0 0 0 35 25 1 0 0 0 36 24 1 0 0 0 37 25 1 0 0 0 38 24 1 0 0 0 39 32 1 0 0 0 40 33 2 0 0 0 41 33 1 0 0 0 42 39 1 0 0 0 43 40 1 0 0 0 44 41 2 0 0 0 45 44 1 0 0 0 13 9 1 0 0 0 18 5 1 0 0 0 20 16 2 0 0 0 34 36 1 0 0 0 45 43 2 0 0 0 M END > 6.60730304674033 > 6.38510278396687 $$$$ 05080814032D 1 1.00000 0.00000 0 35 40 0 1 0 999 V2000 9.5126 -18.8968 0.0000 C 0 0 0 0 0 0 0 0 0 9.4502 -17.5609 0.0000 C 0 0 0 0 0 0 0 0 0 8.9962 -18.2515 0.0000 C 0 0 0 0 0 0 0 0 0 10.2474 -17.7795 0.0000 C 0 0 0 0 0 0 0 0 0 10.2845 -18.6061 0.0000 N 0 0 3 0 0 0 0 0 0 11.0178 -18.9855 0.0000 N 0 0 0 0 0 0 0 0 0 11.7145 -18.5394 0.0000 C 0 0 0 0 0 0 0 0 0 11.6732 -17.7097 0.0000 N 0 0 0 0 0 0 0 0 0 10.9395 -17.3341 0.0000 C 0 0 0 0 0 0 0 0 0 9.1589 -16.7891 0.0000 C 0 0 0 0 0 0 0 0 0 10.8988 -16.5101 0.0000 N 0 0 0 0 0 0 0 0 0 8.3449 -16.6554 0.0000 O 0 0 0 0 0 0 0 0 0 7.8221 -17.2936 0.0000 C 0 0 0 0 0 0 0 0 0 7.0080 -17.1599 0.0000 C 0 0 1 0 0 0 0 0 0 6.7198 -16.3906 0.0000 O 0 0 0 0 0 0 0 0 0 5.9096 -16.2556 0.0000 C 0 0 0 0 0 0 0 0 0 5.3833 -16.8914 0.0000 C 0 0 0 0 0 0 0 0 0 5.6730 -17.6648 0.0000 N 0 0 0 0 0 0 0 0 0 6.4891 -17.8025 0.0000 C 0 0 0 0 0 0 0 0 0 11.5920 -16.0628 0.0000 C 0 0 0 0 0 0 0 0 0 12.3229 -16.4420 0.0000 C 0 0 0 0 0 0 0 0 0 12.2366 -14.7943 0.0000 C 0 0 0 0 0 0 0 0 0 11.5468 -15.2430 0.0000 C 0 0 0 0 0 0 0 0 0 12.9755 -15.1706 0.0000 C 0 0 0 0 0 0 0 0 0 13.0198 -15.9916 0.0000 C 0 0 0 0 0 0 0 0 0 13.8143 -16.2031 0.0000 C 0 0 0 0 0 0 0 0 0 14.2610 -15.5128 0.0000 N 0 0 0 0 0 0 0 0 0 13.7426 -14.8748 0.0000 N 0 0 3 0 0 0 0 0 0 13.9548 -14.0777 0.0000 C 0 0 0 0 0 0 0 0 0 14.7514 -13.8628 0.0000 C 0 0 0 0 0 0 0 0 0 15.3312 -14.4476 0.0000 C 0 0 0 0 0 0 0 0 0 16.1271 -14.2334 0.0000 N 0 0 0 0 0 0 0 0 0 16.3400 -13.4354 0.0000 C 0 0 0 0 0 0 0 0 0 15.7509 -12.8518 0.0000 C 0 0 0 0 0 0 0 0 0 14.9571 -13.0692 0.0000 C 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 9 4 1 0 0 0 11 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 2 10 1 0 0 0 24 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 23 20 1 0 0 0 24 25 2 0 0 0 9 11 1 0 0 0 4 2 2 0 0 0 10 12 1 0 0 0 5 6 1 0 0 0 12 13 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 24 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 14 13 1 6 0 0 29 30 1 0 0 0 14 15 1 0 0 0 30 31 2 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 3 1 2 0 0 0 32 33 2 0 0 0 7 8 1 0 0 0 33 34 1 0 0 0 1 5 1 0 0 0 34 35 2 0 0 0 35 30 1 0 0 0 M END > 6.09151498112135 > 6.38721614328026 $$$$ 02060813472D 1 1.00000 0.00000 0 37 42 0 0 0 999 V2000 12.8037 -15.6169 0.0000 C 0 0 0 0 0 0 0 0 0 12.8037 -14.2829 0.0000 C 0 0 0 0 0 0 0 0 0 12.3167 -14.9499 0.0000 C 0 0 0 0 0 0 0 0 0 12.5476 -13.4971 0.0000 C 0 0 0 0 0 0 0 0 0 13.5853 -14.5390 0.0000 C 0 0 0 0 0 0 0 0 0 13.5853 -15.3608 0.0000 N 0 0 3 0 0 0 0 0 0 14.3026 -15.7759 0.0000 N 0 0 0 0 0 0 0 0 0 15.0156 -15.3608 0.0000 C 0 0 0 0 0 0 0 0 0 15.0156 -14.5390 0.0000 N 0 0 0 0 0 0 0 0 0 14.3026 -14.1239 0.0000 C 0 0 0 0 0 0 0 0 0 14.3026 -13.3021 0.0000 N 0 0 0 0 0 0 0 0 0 15.0156 -12.8871 0.0000 C 0 0 0 0 0 0 0 0 0 15.7288 -13.3021 0.0000 C 0 0 0 0 0 0 0 0 0 15.7288 -11.6502 0.0000 C 0 0 0 0 0 0 0 0 0 15.0156 -12.0653 0.0000 C 0 0 0 0 0 0 0 0 0 16.4418 -12.0653 0.0000 C 0 0 0 0 0 0 0 0 0 16.4418 -12.8871 0.0000 C 0 0 0 0 0 0 0 0 0 17.2277 -13.1432 0.0000 C 0 0 0 0 0 0 0 0 0 17.7105 -12.4762 0.0000 N 0 0 0 0 0 0 0 0 0 17.2277 -11.8092 0.0000 N 0 0 3 0 0 0 0 0 0 17.4796 -11.0234 0.0000 C 0 0 0 0 0 0 0 0 0 18.2943 -10.8951 0.0000 C 0 0 0 0 0 0 0 0 0 18.8165 -11.5348 0.0000 C 0 0 0 0 0 0 0 0 0 19.6312 -11.4064 0.0000 C 0 0 0 0 0 0 0 0 0 19.9239 -10.6383 0.0000 C 0 0 0 0 0 0 0 0 0 19.4059 -9.9984 0.0000 C 0 0 0 0 0 0 0 0 0 18.5912 -10.1268 0.0000 C 0 0 0 0 0 0 0 0 0 20.1492 -12.0462 0.0000 F 0 0 0 0 0 0 0 0 0 11.7406 -13.3254 0.0000 N 0 0 3 0 0 0 0 0 0 11.4867 -12.5418 0.0000 C 0 0 0 0 0 0 0 0 0 10.6836 -12.3689 0.0000 C 0 0 0 0 0 0 0 0 0 10.1279 -12.9794 0.0000 C 0 0 3 0 0 0 0 0 0 10.3812 -13.7657 0.0000 C 0 0 0 0 0 0 0 0 0 11.1900 -13.9415 0.0000 C 0 0 0 0 0 0 0 0 0 9.3248 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 9.0739 -12.0227 0.0000 O 0 0 0 0 0 0 0 0 0 8.7724 -13.4139 0.0000 N 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 5 2 2 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 2 4 1 0 0 0 32 35 1 0 0 0 5 6 1 0 0 0 35 36 2 0 0 0 6 7 1 0 0 0 35 37 1 0 0 0 M END > 6.85387196432176 > 6.50863830616573 $$$$ 11280715422D 1 1.00000 0.00000 0 39 42 0 0 0 999 V2000 -0.1000 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1000 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3375 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8083 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5375 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6250 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8083 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 0.3458 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2458 -0.4917 0.0000 N 0 0 0 0 0 0 0 0 0 2.0542 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5375 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 2.7625 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9625 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7625 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 1.3375 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5375 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 1.3250 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6833 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4083 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 4.0250 4.2750 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9625 -1.7375 0.0000 O 0 0 0 0 0 0 0 0 0 2.0375 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 3.7000 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 0.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3250 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -0.9000 0.0000 N 0 0 3 0 0 0 0 0 0 -2.2458 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 3.0917 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 4.4917 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1208 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 4.6542 3.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5542 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2458 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9625 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 25 1 0 0 0 15 10 1 0 0 0 16 17 1 0 0 0 17 20 2 0 0 0 18 7 2 0 0 0 19 14 1 0 0 0 20 9 1 0 0 0 21 15 1 0 0 0 22 21 2 0 0 0 23 35 2 0 0 0 24 15 2 0 0 0 25 28 2 0 0 0 26 19 1 0 0 0 27 16 1 0 0 0 28 20 1 0 0 0 29 33 1 0 0 0 30 12 1 0 0 0 31 26 1 0 0 0 32 26 2 0 0 0 33 22 1 0 0 0 34 31 2 0 0 0 35 32 1 0 0 0 36 29 1 0 0 0 37 29 1 0 0 0 38 30 1 0 0 0 39 38 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 14 16 2 0 0 0 23 34 1 0 0 0 M END > 6.18708664335714 > 5.09151498112135 $$$$ SciTegic01161211233D 40 45 0 0 0 0 999 V2000 11.9956 -23.9611 0.0000 N 0 0 12.7120 -23.5477 0.0000 C 0 0 12.7091 -22.7172 0.0000 N 0 0 11.9938 -22.3081 0.0000 C 0 0 11.2807 -23.5482 0.0000 C 0 0 11.2820 -22.7193 0.0000 C 0 0 10.4940 -22.4619 0.0000 S 0 0 10.0057 -23.1318 0.0000 C 0 0 10.4920 -23.8031 0.0000 C 0 0 11.9919 -21.4831 0.0000 N 0 0 9.1807 -23.1306 0.0000 C 0 0 8.3542 -23.1250 0.0000 C 0 0 7.5292 -23.1194 0.0000 C 0 0 2 0 0 0 7.0474 -22.4441 0.0000 C 0 0 6.2611 -22.6938 0.0000 C 0 0 2 0 0 0 6.2555 -23.5188 0.0000 C 0 0 7.0384 -23.7789 0.0000 N 0 0 5.5503 -22.2750 0.0000 O 0 0 5.5572 -21.4500 0.0000 C 0 0 4.8462 -21.0316 0.0000 N 0 0 6.2751 -21.0435 0.0000 O 0 0 4.8547 -20.2047 0.0000 C 0 0 4.1478 -19.7864 0.0000 C 0 0 3.4275 -20.1894 0.0000 O 0 0 3.4186 -21.0153 0.0000 C 0 0 4.1300 -21.4382 0.0000 C 0 0 12.7054 -21.0689 0.0000 C 0 0 12.7035 -20.2439 0.0000 C 0 0 13.4129 -19.8328 0.0000 C 0 0 13.4076 -19.0086 0.0000 C 0 0 12.6897 -18.6002 0.0000 C 0 0 11.9758 -19.0220 0.0000 C 0 0 11.9846 -19.8448 0.0000 C 0 0 14.1187 -18.5919 0.0000 O 0 0 14.8352 -18.9994 0.0000 C 0 0 14.8358 -19.8212 0.0000 C 0 0 15.5514 -20.2287 0.0000 C 0 0 16.2636 -19.8119 0.0000 C 0 0 16.2556 -18.9834 0.0000 C 0 0 15.5395 -18.5797 0.0000 C 0 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 13 12 1 1 13 14 1 0 2 3 1 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 7 8 1 0 15 18 1 6 10 27 1 0 8 9 2 0 27 28 1 0 18 19 1 0 9 5 1 0 20 19 1 0 4 6 1 0 19 21 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 20 22 1 0 30 34 1 0 4 10 1 0 34 35 1 0 5 6 2 0 35 36 2 0 8 11 1 0 36 37 1 0 1 2 2 0 37 38 2 0 11 12 3 0 38 39 1 0 20 26 1 0 39 40 2 0 40 35 1 0 M END > 6.74472749489669 > 7.06048074738138 $$$$ SciTegic 2D 39 43 0 0 1 0 999 V2000 -6.6004 -1.8941 0.0000 C 0 0 -5.9330 -1.4092 0.0000 C 0 0 -5.1793 -1.7447 0.0000 N 0 0 -4.5119 -1.2598 0.0000 C 0 0 -4.5981 -0.4393 0.0000 O 0 0 -3.7582 -1.5954 0.0000 O 0 0 -3.0907 -1.1104 0.0000 C 0 0 1 0 0 0 -3.0907 -0.2854 0.0000 C 0 0 -2.3061 -0.0305 0.0000 N 0 0 -1.8212 -0.6979 0.0000 C 0 0 1 0 0 0 -2.3061 -1.3654 0.0000 C 0 0 -0.9962 -0.6979 0.0000 C 0 0 -0.1712 -0.6979 0.0000 C 0 0 0.6538 -0.6979 0.0000 C 0 0 1.1387 -0.0305 0.0000 C 0 0 1.9233 -0.2854 0.0000 C 0 0 2.6378 0.1271 0.0000 N 0 0 3.3523 -0.2854 0.0000 C 0 0 3.3523 -1.1104 0.0000 N 0 0 2.6378 -1.5229 0.0000 C 0 0 2.6378 -2.3479 0.0000 N 0 0 1.9233 -2.7604 0.0000 C 0 0 1.9233 -3.5854 0.0000 C 0 0 1.2089 -3.9979 0.0000 C 0 0 0.4944 -3.5854 0.0000 C 0 0 -0.2201 -3.9979 0.0000 O 0 0 -0.2201 -4.8229 0.0000 C 0 0 0.4944 -5.2354 0.0000 C 0 0 1.2089 -4.8229 0.0000 C 0 0 1.9233 -5.2354 0.0000 C 0 0 1.9233 -6.0604 0.0000 C 0 0 1.2089 -6.4729 0.0000 C 0 0 1.2089 -7.2979 0.0000 F 0 0 0.4944 -6.0604 0.0000 C 0 0 0.4944 -2.7604 0.0000 C 0 0 -0.2201 -2.3479 0.0000 Cl 0 0 1.2089 -2.3479 0.0000 C 0 0 1.9233 -1.1104 0.0000 C 0 0 1.1387 -1.3654 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 10 12 1 6 12 13 3 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 2 0 28 34 1 0 25 35 1 0 35 36 1 0 35 37 2 0 22 37 1 0 20 38 2 0 16 38 1 0 38 39 1 0 14 39 1 0 M END > 7.49485002168009 > 8 $$$$ SciTegic02291217272D 31 34 0 0 0 0 999 V2000 5.4617 -1.7515 0.0000 N 0 0 5.4605 -2.5796 0.0000 C 0 0 6.1760 -2.9928 0.0000 N 0 0 6.8931 -2.5792 0.0000 C 0 0 6.8902 -1.7478 0.0000 C 0 0 6.1742 -1.3384 0.0000 C 0 0 6.1717 -0.5127 0.0000 N 0 0 7.6088 -2.9908 0.0000 O 0 0 8.3232 -2.5769 0.0000 C 0 0 9.0356 -2.9890 0.0000 C 0 0 9.7496 -2.5758 0.0000 C 0 0 9.7488 -1.7491 0.0000 C 0 0 9.0279 -1.3376 0.0000 C 0 0 8.3170 -1.7532 0.0000 C 0 0 5.4554 -0.1019 0.0000 C 0 0 5.4563 0.7230 0.0000 C 0 0 4.7408 1.1337 0.0000 C 0 0 4.0259 0.7186 0.0000 C 0 0 4.0310 -0.1113 0.0000 C 0 0 4.7472 -0.5183 0.0000 C 0 0 3.3187 -0.5289 0.0000 Cl 0 0 3.3091 1.1284 0.0000 O 0 0 3.3055 1.9541 0.0000 C 0 0 4.0188 2.3701 0.0000 C 0 0 4.7371 1.9579 0.0000 C 0 0 5.4499 2.3732 0.0000 C 0 0 5.4468 3.1997 0.0000 C 0 0 4.7250 3.6094 0.0000 C 0 0 4.0150 3.1917 0.0000 C 0 0 6.1666 1.9630 0.0000 F 0 0 9.0237 -0.5119 0.0000 N 0 0 7 15 1 0 3 4 2 0 15 16 2 0 4 8 1 0 16 17 1 0 17 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 M END > 6.32513885926219 > 6.25258819211358 $$$$ 08180812472D 1 1.00000 0.00000 0 28 31 0 0 0 999 V2000 -2.0413 -21.5428 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6102 -22.3700 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6133 -21.5389 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3315 -21.1300 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3295 -22.7834 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0423 -22.3735 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6519 -22.9243 0.0000 N 0 0 3 0 0 0 0 0 0 -2.3166 -23.6753 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4992 -23.5879 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4770 -22.9233 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8886 -22.2084 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4718 -21.4963 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8827 -20.7818 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7086 -20.7804 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1219 -21.4994 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7085 -22.2109 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9469 -21.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0.0991 -21.1227 0.0000 N 0 0 0 0 0 0 0 0 0 0.8157 -21.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0.8171 -22.3555 0.0000 N 0 0 0 0 0 0 0 0 0 1.5328 -22.7644 0.0000 C 0 0 0 0 0 0 0 0 0 2.2463 -22.3483 0.0000 N 0 0 0 0 0 0 0 0 0 2.2395 -21.5190 0.0000 C 0 0 0 0 0 0 0 0 0 1.5233 -21.1138 0.0000 C 0 0 0 0 0 0 0 0 0 2.9506 -21.1004 0.0000 N 0 0 0 0 0 0 0 0 0 1.5156 -20.2888 0.0000 C 0 0 0 0 0 0 0 0 0 2.2262 -19.8697 0.0000 N 0 0 0 0 0 0 0 0 0 2.2185 -19.0446 0.0000 O 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 6 7 1 0 0 0 15 17 1 0 0 0 7 8 1 0 0 0 3 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 4 1 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 5 2 2 0 0 0 23 25 1 0 0 0 11 12 2 0 0 0 24 26 1 0 0 0 1 6 2 0 0 0 26 27 2 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 M END > 7.92081875395237 > 7.3767507096021 $$$$ 11280715132D 1 1.00000 0.00000 0 29 31 0 0 0 999 V2000 6.9542 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 6.4375 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 7.4792 -2.9625 0.0000 N 0 0 0 0 0 0 0 0 0 6.9500 -2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 4.3417 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 6.4375 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 5.9125 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9625 -3.8667 0.0000 N 0 0 0 0 0 0 0 0 0 4.8667 -2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 7.4792 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 5.3917 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 7.4667 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 3.2917 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 8.0000 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 4.3375 -3.5667 0.0000 O 0 0 0 0 0 0 0 0 0 5.9125 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 8.5167 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.3917 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 -2.9542 0.0000 N 0 0 3 0 0 0 0 0 0 9.0417 -2.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7625 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -4.5167 0.0000 O 0 0 0 0 0 0 0 0 0 7.9875 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 7.4667 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 8.5167 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 9 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 14 13 2 0 0 0 15 12 2 0 0 0 16 5 2 0 0 0 17 6 2 0 0 0 18 15 1 0 0 0 19 11 2 0 0 0 20 22 1 0 0 0 21 18 1 0 0 0 22 14 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 25 12 1 0 0 0 26 20 1 0 0 0 27 24 1 0 0 0 28 20 1 0 0 0 29 26 1 0 0 0 8 6 1 0 0 0 19 17 1 0 0 0 27 18 2 0 0 0 M END > 7.85387196432176 > 6.3829996588791 $$$$ SciTegic10191216022D 37 42 0 0 0 0 999 V2000 -1.6203 -10.5828 0.0000 C 0 0 -1.6827 -9.2469 0.0000 C 0 0 -2.1367 -9.9375 0.0000 C 0 0 -0.8856 -9.4655 0.0000 C 0 0 -0.8484 -10.2922 0.0000 N 0 0 -0.1151 -10.6716 0.0000 N 0 0 0.5816 -10.2254 0.0000 C 0 0 0.5403 -9.3957 0.0000 N 0 0 -0.1935 -9.0201 0.0000 C 0 0 -1.9740 -8.4751 0.0000 C 0 0 -0.2342 -8.1961 0.0000 N 0 0 0.4591 -7.7488 0.0000 C 0 0 1.1938 -8.1299 0.0000 C 0 0 1.1074 -6.4821 0.0000 C 0 0 0.4177 -6.9309 0.0000 C 0 0 1.8480 -6.8591 0.0000 C 0 0 1.8834 -7.6806 0.0000 C 0 0 2.6758 -7.9009 0.0000 C 0 0 3.1300 -7.2153 0.0000 N 0 0 2.6184 -6.5716 0.0000 N 0 0 2.8392 -5.7767 0.0000 C 0 0 3.6381 -5.5706 0.0000 C 0 0 4.2145 -6.1602 0.0000 C 0 0 5.0127 -5.9545 0.0000 C 0 0 5.2342 -5.1588 0.0000 C 0 0 4.6513 -4.5690 0.0000 C 0 0 3.8553 -4.7777 0.0000 C 0 0 5.5904 -6.5435 0.0000 F 0 0 -2.7881 -8.3414 0.0000 O 0 0 -3.3109 -8.9795 0.0000 C 0 0 -4.1251 -8.8459 0.0000 C 0 0 -4.3698 -8.0357 0.0000 C 0 0 -5.1238 -7.7488 0.0000 O 0 0 -4.6057 -9.5270 0.0000 C 0 0 -5.4282 -9.5582 0.0000 N 0 0 -5.9887 -8.9074 0.0000 C 0 0 -5.8400 -8.1306 0.0000 C 0 0 1 5 1 0 8 9 2 0 9 4 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 16 1 0 20 21 1 0 2 10 1 0 21 22 1 0 4 5 1 0 22 23 2 0 9 11 1 0 23 24 1 0 4 2 2 0 24 25 2 0 11 12 1 0 25 26 1 0 5 6 1 0 26 27 2 0 27 22 1 0 12 13 2 0 24 28 1 0 13 17 1 0 10 29 1 0 2 3 1 0 29 30 1 0 16 14 1 0 31 30 1 0 6 7 2 0 14 15 2 0 15 12 1 0 16 17 2 0 3 1 2 0 7 8 1 0 31 32 1 0 32 33 1 0 31 34 1 0 35 36 1 0 36 37 1 0 37 33 1 0 34 35 1 0 M END > 6.67778070526608 > 6.85387196432176 $$$$ 05080814032D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 8.9206 -19.5694 0.0000 N 0 0 0 0 0 0 0 0 0 9.6370 -19.1560 0.0000 C 0 0 0 0 0 0 0 0 0 9.6341 -18.3255 0.0000 N 0 0 0 0 0 0 0 0 0 8.9188 -17.9164 0.0000 C 0 0 0 0 0 0 0 0 0 8.2057 -19.1565 0.0000 N 0 0 3 0 0 0 0 0 0 8.2070 -18.3322 0.0000 C 0 0 0 0 0 0 0 0 0 7.4234 -18.0762 0.0000 C 0 0 0 0 0 0 0 0 0 6.9378 -18.7424 0.0000 C 0 0 0 0 0 0 0 0 0 7.4214 -19.4100 0.0000 C 0 0 0 0 0 0 0 0 0 8.9150 -17.0914 0.0000 N 0 0 0 0 0 0 0 0 0 9.6275 -16.6756 0.0000 C 0 0 0 0 0 0 0 0 0 10.3417 -17.0896 0.0000 C 0 0 0 0 0 0 0 0 0 10.3290 -15.4396 0.0000 C 0 0 0 0 0 0 0 0 0 9.6199 -15.8571 0.0000 C 0 0 0 0 0 0 0 0 0 11.0504 -15.8487 0.0000 C 0 0 0 0 0 0 0 0 0 11.0532 -16.6704 0.0000 C 0 0 0 0 0 0 0 0 0 7.1696 -17.2912 0.0000 C 0 0 0 0 0 0 0 0 0 6.3629 -17.1185 0.0000 N 0 0 3 0 0 0 0 0 0 6.1118 -16.3336 0.0000 C 0 0 0 0 0 0 0 0 0 5.3090 -16.1597 0.0000 C 0 0 0 0 0 0 0 0 0 4.7527 -16.7694 0.0000 C 0 0 3 0 0 0 0 0 0 5.0048 -17.5559 0.0000 C 0 0 0 0 0 0 0 0 0 5.8133 -17.7328 0.0000 C 0 0 0 0 0 0 0 0 0 3.9466 -16.5935 0.0000 N 0 0 0 0 0 0 0 0 0 11.7702 -17.0785 0.0000 Cl 0 0 0 0 0 0 0 0 0 11.7626 -15.4322 0.0000 O 0 0 0 0 0 0 0 0 0 11.7579 -14.6072 0.0000 C 0 0 0 0 0 0 0 0 0 12.4701 -14.1907 0.0000 C 0 0 0 0 0 0 0 0 0 13.1840 -14.5999 0.0000 N 0 0 0 0 0 0 0 0 0 13.8957 -14.1841 0.0000 C 0 0 0 0 0 0 0 0 0 13.8915 -13.3582 0.0000 C 0 0 0 0 0 0 0 0 0 13.1697 -12.9499 0.0000 N 0 0 0 0 0 0 0 0 0 12.4610 -13.3681 0.0000 C 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 1 2 2 0 0 0 16 25 1 0 0 0 11 12 2 0 0 0 15 26 1 0 0 0 12 16 1 0 0 0 26 27 1 0 0 0 5 1 1 0 0 0 27 28 1 0 0 0 15 13 1 0 0 0 28 29 2 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 13 14 2 0 0 0 30 31 2 0 0 0 14 11 1 0 0 0 31 32 1 0 0 0 15 16 2 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 M END > 7.49485002168009 > 7.58502665202918 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 1 0 999 V2000 9.3751 -2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 9.3127 -1.6477 0.0000 C 0 0 0 0 0 0 0 0 0 8.8587 -2.3383 0.0000 C 0 0 0 0 0 0 0 0 0 10.1099 -1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 10.1470 -2.6929 0.0000 N 0 0 3 0 0 0 0 0 0 10.8803 -3.0723 0.0000 N 0 0 0 0 0 0 0 0 0 11.5770 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 11.5357 -1.7964 0.0000 N 0 0 0 0 0 0 0 0 0 10.8020 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 9.0214 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 10.7613 -0.5967 0.0000 N 0 0 0 0 0 0 0 0 0 11.4545 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 12.1892 -0.5306 0.0000 C 0 0 0 0 0 0 0 0 0 12.1027 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 11.4130 0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 12.8435 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 12.8789 -0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 13.6711 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 14.1254 0.3839 0.0000 N 0 0 0 0 0 0 0 0 0 13.6138 1.0276 0.0000 N 0 0 3 0 0 0 0 0 0 13.8347 1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 14.6335 2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 15.2098 1.4391 0.0000 C 0 0 0 0 0 0 0 0 0 16.0079 1.6447 0.0000 C 0 0 0 0 0 0 0 0 0 16.2295 2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 15.6467 3.0303 0.0000 C 0 0 0 0 0 0 0 0 0 14.8507 2.8215 0.0000 C 0 0 0 0 0 0 0 0 0 16.5857 1.0557 0.0000 F 0 0 0 0 0 0 0 0 0 8.2074 -0.7421 0.0000 O 0 0 0 0 0 0 0 0 0 7.6846 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 6.8705 -1.2466 0.0000 C 0 0 1 0 0 0 0 0 0 6.5823 -0.4773 0.0000 N 0 0 0 0 0 0 0 0 0 5.7721 -0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 5.2458 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 5.5355 -1.7515 0.0000 O 0 0 0 0 0 0 0 0 0 6.3516 -1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 31 30 1 6 0 0 31 32 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 M END > 6.19382002601611 > 6.22914798835786 $$$$ 11280714512D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 1.0625 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -3.7375 0.0000 N 0 0 0 0 0 0 0 0 0 1.0542 -1.2542 0.0000 N 0 0 0 0 0 0 0 0 0 2.4875 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 -1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0.3542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5083 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3625 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7875 -2.0917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0750 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5083 -3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3625 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0750 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 1.7625 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 11 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 3 0 0 0 8 2 1 0 0 0 9 12 1 0 0 0 10 2 2 0 0 0 11 3 1 0 0 0 12 13 1 0 0 0 13 10 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 14 2 0 0 0 17 9 2 0 0 0 18 8 2 0 0 0 19 15 2 0 0 0 20 16 1 0 0 0 21 13 2 0 0 0 22 20 1 0 0 0 23 24 2 0 0 0 24 14 1 0 0 0 25 23 1 0 0 0 8 4 1 0 0 0 21 18 1 0 0 0 20 25 2 0 0 0 M END > 8.01322826573375 > 5.78781239559604 $$$$ SciTegic04151115542D 26 29 0 0 0 0 999 V2000 10.7073 -17.4810 0.0000 N 0 0 11.4228 -17.0682 0.0000 C 0 0 11.4199 -16.2387 0.0000 N 0 0 10.7055 -15.8301 0.0000 C 0 0 9.9933 -17.0686 0.0000 N 0 0 9.9900 -16.2408 0.0000 C 0 0 9.2023 -15.9880 0.0000 C 0 0 8.7176 -16.6599 0.0000 C 0 0 9.2071 -17.3276 0.0000 C 0 0 10.7048 -15.0061 0.0000 N 0 0 11.4180 -14.5935 0.0000 C 0 0 8.7990 -15.2695 0.0000 C 0 0 7.9734 -15.2644 0.0000 N 0 0 7.5663 -14.5452 0.0000 C 0 0 6.7444 -14.5382 0.0000 C 0 0 6.3235 -15.2487 0.0000 C 0 0 6.7306 -15.9679 0.0000 C 0 0 7.5587 -15.9767 0.0000 C 0 0 5.4995 -15.2405 0.0000 N 0 0 12.1293 -15.0053 0.0000 C 0 0 12.8420 -14.5934 0.0000 C 0 0 12.8418 -13.7685 0.0000 C 0 0 12.1229 -13.3573 0.0000 C 0 0 11.4130 -13.7715 0.0000 C 0 0 12.1193 -12.5334 0.0000 Cl 0 0 13.5545 -13.3550 0.0000 F 0 0 5 1 1 0 12 13 1 0 13 14 1 0 2 3 1 0 3 4 2 0 6 7 2 0 7 8 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 9 2 0 16 19 1 0 9 5 1 0 11 20 2 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 11 1 0 1 2 2 0 23 25 1 0 7 12 1 0 22 26 1 0 M END > 8 > 8.22184874961636 $$$$ 11280715542D 1 1.00000 0.00000 0 42 46 0 0 0 999 V2000 -0.5821 -21.3924 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9610 -20.6653 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7864 -20.6303 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1614 -19.9040 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9869 -19.8689 0.0000 S 0 0 3 0 0 0 0 0 0 -3.0244 -20.6914 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9522 -19.0397 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8142 -19.8294 0.0000 C 0 0 0 0 0 0 0 0 0 2.2674 -22.0847 0.0000 C 0 0 0 0 0 0 0 0 0 2.2664 -22.9119 0.0000 C 0 0 0 0 0 0 0 0 0 2.9807 -23.3248 0.0000 C 0 0 0 0 0 0 0 0 0 2.9790 -21.6720 0.0000 C 0 0 0 0 0 0 0 0 0 3.6939 -22.0813 0.0000 C 0 0 0 0 0 0 0 0 0 3.6945 -22.9078 0.0000 C 0 0 0 0 0 0 0 0 0 4.4093 -23.3188 0.0000 N 0 0 0 0 0 0 0 0 0 5.1242 -22.9044 0.0000 C 0 0 0 0 0 0 0 0 0 5.1196 -22.0747 0.0000 N 0 0 0 0 0 0 0 0 0 4.4041 -21.6675 0.0000 C 0 0 0 0 0 0 0 0 0 4.3999 -20.8425 0.0000 N 0 0 0 0 0 0 0 0 0 5.1123 -20.4263 0.0000 C 0 0 0 0 0 0 0 0 0 5.8260 -20.8352 0.0000 C 0 0 0 0 0 0 0 0 0 6.5379 -20.4198 0.0000 C 0 0 0 0 0 0 0 0 0 6.5341 -19.5940 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 -19.1853 0.0000 C 0 0 0 0 0 0 0 0 0 5.1036 -19.6030 0.0000 C 0 0 0 0 0 0 0 0 0 7.2460 -19.1769 0.0000 O 0 0 0 0 0 0 0 0 0 7.9631 -19.5848 0.0000 C 0 0 0 0 0 0 0 0 0 8.6749 -19.1677 0.0000 C 0 0 0 0 0 0 0 0 0 9.3898 -19.5782 0.0000 C 0 0 0 0 0 0 0 0 0 10.1011 -19.1618 0.0000 C 0 0 0 0 0 0 0 0 0 10.0962 -18.3360 0.0000 C 0 0 0 0 0 0 0 0 0 9.3741 -17.9282 0.0000 C 0 0 0 0 0 0 0 0 0 8.6657 -18.3470 0.0000 C 0 0 0 0 0 0 0 0 0 1.5528 -21.6724 0.0000 C 0 0 0 0 0 0 0 0 0 1.4661 -20.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0.6589 -20.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0.2467 -21.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0.7990 -22.0084 0.0000 O 0 0 0 0 0 0 0 0 0 10.8180 -19.5702 0.0000 F 0 0 0 0 0 0 0 0 0 7.2542 -20.8291 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.1922 -19.0961 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0201 -19.0921 0.0000 C 0 0 0 0 0 0 0 0 0 20 21 2 0 0 0 11 14 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 2 0 0 0 13 12 1 0 0 0 23 24 1 0 0 0 12 9 2 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 1 2 1 0 0 0 23 26 1 0 0 0 5 7 2 0 0 0 26 27 1 0 0 0 13 14 1 0 0 0 27 28 1 0 0 0 3 4 1 0 0 0 28 29 2 0 0 0 14 15 2 0 0 0 29 30 1 0 0 0 5 8 1 0 0 0 30 31 2 0 0 0 15 16 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 16 17 2 0 0 0 9 34 1 0 0 0 34 35 2 0 0 0 4 5 1 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 9 10 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 34 1 0 0 0 37 1 1 0 0 0 18 19 1 0 0 0 30 39 1 0 0 0 2 3 1 0 0 0 22 40 1 0 0 0 19 20 1 0 0 0 8 41 1 0 0 0 10 11 2 0 0 0 41 42 1 0 0 0 M END > 7.67778070526608 > 7.58502665202918 $$$$ 11280715222D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 7.1917 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7667 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 -5.7417 0.0000 N 0 0 0 0 0 0 0 0 0 6.4292 -5.7375 0.0000 O 0 0 0 0 0 0 0 0 0 5.0500 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 6.4792 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 7.9042 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 7.1917 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 4.3375 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.3375 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 5.7667 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 7.1917 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 6.1792 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 5.7667 -4.4292 0.0000 S 0 0 0 0 0 0 0 0 0 5.7667 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 5.0500 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 5.0500 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 7.9042 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 8.6250 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 3.6167 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 3.6250 -1.5417 0.0000 O 0 0 0 0 0 0 0 0 0 4.9417 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 6.5875 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.6250 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.1792 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 16 2 0 0 0 6 1 2 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 11 2 0 0 0 10 3 1 0 0 0 11 17 1 0 0 0 12 6 1 0 0 0 13 8 3 0 0 0 14 4 1 0 0 0 15 18 1 0 0 0 16 12 1 0 0 0 17 12 2 0 0 0 18 5 1 0 0 0 19 7 2 0 0 0 20 7 1 0 0 0 21 9 1 0 0 0 22 11 1 0 0 0 23 10 1 0 0 0 24 14 1 0 0 0 25 22 1 0 0 0 26 24 2 0 0 0 27 23 2 0 0 0 9 5 1 0 0 0 10 14 2 0 0 0 26 27 1 0 0 0 M END > 5.82390874094432 > 5.82390874094432 $$$$ 11280715422D 1 1.00000 0.00000 0 40 44 0 0 0 999 V2000 2.9167 1.6833 0.0000 N 0 0 3 0 0 0 0 0 0 -0.5750 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0.1125 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5750 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2625 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9583 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -2.1667 0.0000 N 0 0 0 0 0 0 0 0 0 2.9167 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2625 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0.1000 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6458 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 1.4917 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9583 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3333 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 3.1625 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0208 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7083 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3333 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0.7875 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0792 -0.9750 0.0000 N 0 0 3 0 0 0 0 0 0 3.9417 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6458 -2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4083 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0792 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 4.4667 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 4.1792 3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6458 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.9500 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 5.5000 2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 4 2 0 0 0 9 2 2 0 0 0 10 9 1 0 0 0 11 22 2 0 0 0 12 3 2 0 0 0 13 7 2 0 0 0 14 24 1 0 0 0 15 10 1 0 0 0 16 8 1 0 0 0 17 10 2 0 0 0 18 16 3 0 0 0 19 15 1 0 0 0 20 1 1 0 0 0 21 6 1 0 0 0 22 8 1 0 0 0 23 5 1 0 0 0 24 28 1 0 0 0 25 19 1 0 0 0 26 25 2 0 0 0 27 19 2 0 0 0 28 21 2 0 0 0 29 32 1 0 0 0 30 20 1 0 0 0 31 17 1 0 0 0 32 26 1 0 0 0 33 29 1 0 0 0 34 29 1 0 0 0 35 30 2 0 0 0 36 30 1 0 0 0 37 31 1 0 0 0 38 35 1 0 0 0 39 36 2 0 0 0 40 39 1 0 0 0 12 5 1 0 0 0 23 24 2 0 0 0 40 38 2 0 0 0 11 7 1 0 0 0 17 13 1 0 0 0 M END > 6.46852108295774 > 6.63827216398241 $$$$ 11280715502D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 11.2986 -22.5000 0.0000 C 0 0 0 0 0 0 0 0 0 11.2974 -23.3273 0.0000 N 0 0 0 0 0 0 0 0 0 12.0122 -23.7402 0.0000 C 0 0 0 0 0 0 0 0 0 12.0104 -22.0872 0.0000 C 0 0 0 0 0 0 0 0 0 12.7258 -22.4963 0.0000 C 0 0 0 0 0 0 0 0 0 12.7266 -23.3232 0.0000 C 0 0 0 0 0 0 0 0 0 13.4419 -23.7341 0.0000 N 0 0 0 0 0 0 0 0 0 14.1569 -23.3194 0.0000 C 0 0 0 0 0 0 0 0 0 14.1521 -22.4894 0.0000 N 0 0 0 0 0 0 0 0 0 13.4362 -22.0822 0.0000 C 0 0 0 0 0 0 0 0 0 13.4319 -21.2572 0.0000 N 0 0 0 0 0 0 0 0 0 14.1441 -20.8409 0.0000 C 0 0 0 0 0 0 0 0 0 14.8598 -21.2551 0.0000 C 0 0 0 0 0 0 0 0 0 15.5716 -20.8395 0.0000 C 0 0 0 0 0 0 0 0 0 15.5676 -20.0136 0.0000 C 0 0 0 0 0 0 0 0 0 14.8460 -19.6051 0.0000 C 0 0 0 0 0 0 0 0 0 14.1371 -20.0231 0.0000 C 0 0 0 0 0 0 0 0 0 10.5840 -22.0876 0.0000 N 0 0 0 0 0 0 0 0 0 9.8696 -22.5003 0.0000 C 0 0 0 0 0 0 0 0 0 9.1551 -22.0880 0.0000 C 0 0 0 0 0 0 0 0 0 9.8698 -23.3253 0.0000 O 0 0 0 0 0 0 0 0 0 8.4375 -21.6750 0.0000 C 0 0 0 0 0 0 0 0 0 14.8387 -18.7801 0.0000 Cl 0 0 0 0 0 0 0 0 0 16.2794 -19.5964 0.0000 F 0 0 0 0 0 0 0 0 0 7.7225 -21.2635 0.0000 C 0 0 0 0 0 0 0 0 0 7.7213 -20.4385 0.0000 C 0 0 0 0 0 0 0 0 0 7.0063 -20.0270 0.0000 N 0 0 3 0 0 0 0 0 0 7.0103 -19.1990 0.0000 C 0 0 0 0 0 0 0 0 0 6.2994 -18.7876 0.0000 C 0 0 0 0 0 0 0 0 0 5.5831 -19.1976 0.0000 C 0 0 0 0 0 0 0 0 0 5.5822 -20.0235 0.0000 C 0 0 0 0 0 0 0 0 0 6.2977 -20.4395 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 3 6 2 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 M END > 9.04575749056067 > 8.69897000433602 $$$$ CDK 9/16/09,9:55 39 43 0 0 0 0 0 0 0 0999 V2000 -2.7021 -10.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -10.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 -9.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -10.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -10.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -9.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 -9.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 -10.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 -10.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 -10.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -11.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -9.7935 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -10.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -10.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 -11.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 -10.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 -10.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -9.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -8.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 -8.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 -8.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -7.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 -7.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -7.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8781 -8.8174 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 -7.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 -7.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3002 -7.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0152 -7.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7308 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0058 -5.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2984 -6.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4412 -7.5727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 -9.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 -8.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -9.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 -11.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -8.8209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 2 5 1 6 0 0 0 4 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 34 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 38 1 0 0 0 0 38 2 1 0 0 0 0 18 39 1 0 0 0 0 39 19 1 0 0 0 0 M END > 7.10237290870956 > 7.69897000433602 $$$$ 08180812492D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 13.4791 -2.8125 0.0000 N 0 0 0 0 0 0 0 0 0 14.1983 -2.3991 0.0000 C 0 0 0 0 0 0 0 0 0 14.1952 -1.5680 0.0000 N 0 0 0 0 0 0 0 0 0 13.4771 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 12.7660 -2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 12.7675 -1.5704 0.0000 C 0 0 0 0 0 0 0 0 0 11.9797 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 11.4908 -1.9829 0.0000 N 0 0 0 0 0 0 0 0 0 11.9771 -2.6545 0.0000 N 0 0 0 0 0 0 0 0 0 11.5832 -0.5887 0.0000 O 0 0 0 0 0 0 0 0 0 10.7585 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 10.3620 0.1532 0.0000 C 0 0 0 0 0 0 0 0 0 9.5373 0.1717 0.0000 N 0 0 3 0 0 0 0 0 0 9.1371 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 8.3160 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 7.8838 0.2143 0.0000 C 0 0 3 0 0 0 0 0 0 8.2789 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 9.1062 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 7.0591 0.2359 0.0000 O 0 0 0 0 0 0 0 0 0 13.4739 -0.3343 0.0000 N 0 0 0 0 0 0 0 0 0 14.1867 0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 14.9004 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 15.6128 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 15.6100 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 14.8890 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 14.1795 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 16.3224 1.3245 0.0000 O 0 0 0 0 0 0 0 0 0 17.0389 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 17.7513 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 18.4694 0.9187 0.0000 N 0 0 0 0 0 0 0 0 0 19.1812 1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 19.1774 2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 18.4558 2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 17.7469 2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 14.8828 2.1428 0.0000 Cl 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 9 5 1 0 0 0 4 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 1 1 0 0 0 24 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 1 0 0 0 2 3 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 3 4 2 0 0 0 31 32 2 0 0 0 6 7 1 0 0 0 32 33 1 0 0 0 7 8 2 0 0 0 33 34 2 0 0 0 34 29 1 0 0 0 13 18 1 0 0 0 25 35 1 0 0 0 M END > 7.88605664769316 > 8.30102999566398 $$$$ SciTegic01161211233D 42 48 0 0 0 0 999 V2000 4.5581 -9.0194 0.0000 N 0 0 5.2745 -8.6060 0.0000 C 0 0 5.2716 -7.7755 0.0000 N 0 0 4.5563 -7.3664 0.0000 C 0 0 3.8432 -8.6065 0.0000 C 0 0 3.8445 -7.7776 0.0000 C 0 0 3.0565 -7.5202 0.0000 S 0 0 2.5682 -8.1901 0.0000 C 0 0 3.0545 -8.8614 0.0000 C 0 0 4.5544 -6.5414 0.0000 N 0 0 1.7432 -8.1889 0.0000 C 0 0 0.9167 -8.1833 0.0000 C 0 0 0.0917 -8.1777 0.0000 C 0 0 2 0 0 0 -0.3901 -7.5024 0.0000 C 0 0 -1.1764 -7.7521 0.0000 C 0 0 2 0 0 0 -1.1820 -8.5771 0.0000 C 0 0 -0.3991 -8.8372 0.0000 N 0 0 -1.8872 -7.3333 0.0000 O 0 0 -1.8803 -6.5083 0.0000 C 0 0 -2.5913 -6.0899 0.0000 N 0 0 -1.1624 -6.1018 0.0000 O 0 0 -2.5828 -5.2630 0.0000 C 0 0 -3.2897 -4.8447 0.0000 C 0 0 -4.0100 -5.2477 0.0000 O 0 0 -4.0189 -6.0736 0.0000 C 0 0 -3.3075 -6.4965 0.0000 C 0 0 5.2680 -6.1273 0.0000 C 0 0 5.9803 -6.5412 0.0000 C 0 0 5.9716 -4.8912 0.0000 C 0 0 5.2615 -5.3069 0.0000 C 0 0 6.6920 -5.3019 0.0000 C 0 0 6.6964 -6.1259 0.0000 C 0 0 7.4814 -6.3764 0.0000 C 0 0 7.9622 -5.7071 0.0000 C 0 0 7.4739 -5.0438 0.0000 N 0 0 7.7246 -4.2578 0.0000 C 0 0 8.5306 -4.0819 0.0000 C 0 0 9.0818 -4.6936 0.0000 C 0 0 9.8871 -4.5181 0.0000 C 0 0 10.1384 -3.7314 0.0000 C 0 0 9.5782 -3.1200 0.0000 C 0 0 8.7750 -3.2986 0.0000 C 0 0 20 19 1 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 28 32 1 0 13 14 1 0 31 29 1 0 2 3 1 0 29 30 2 0 30 27 1 0 31 32 2 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 1 0 7 8 1 0 37 38 2 0 15 18 1 6 38 39 1 0 8 9 2 0 39 40 2 0 18 19 1 0 40 41 1 0 9 5 1 0 41 42 2 0 42 37 1 0 M END > 7.04575749056067 > 7.22184874961636 $$$$ SciTegic01161211242D 40 45 0 0 0 0 999 V2000 4.6000 -23.1375 0.0000 C 0 0 2 0 0 0 3.7750 -23.1333 0.0000 C 0 0 5.0112 -23.8501 0.0000 N 0 0 9.7910 -20.8536 0.0000 N 0 0 10.4824 -20.4112 0.0000 C 0 0 10.4423 -19.5872 0.0000 N 0 0 9.7110 -19.2055 0.0000 C 0 0 9.0600 -20.4802 0.0000 C 0 0 9.0198 -19.6516 0.0000 C 0 0 8.2193 -19.4338 0.0000 C 0 0 7.7647 -20.1278 0.0000 C 0 0 8.2844 -20.7744 0.0000 N 0 0 9.6729 -18.3814 0.0000 N 0 0 10.3676 -17.9364 0.0000 C 0 0 11.0984 -18.3179 0.0000 C 0 0 11.0172 -16.6699 0.0000 C 0 0 10.3260 -17.1164 0.0000 C 0 0 11.7550 -17.0486 0.0000 C 0 0 11.7923 -17.8718 0.0000 C 0 0 12.5867 -18.0907 0.0000 C 0 0 13.0405 -17.4028 0.0000 N 0 0 12.5264 -16.7588 0.0000 N 0 0 12.7455 -15.9635 0.0000 C 0 0 13.5439 -15.7556 0.0000 C 0 0 14.1235 -16.3465 0.0000 C 0 0 14.9212 -16.1392 0.0000 C 0 0 15.1410 -15.3431 0.0000 C 0 0 14.5569 -14.7544 0.0000 C 0 0 13.7614 -14.9649 0.0000 C 0 0 6.9407 -20.1678 0.0000 N 0 0 6.5633 -20.9014 0.0000 C 0 0 5.7393 -20.9414 0.0000 O 0 0 7.0100 -21.5951 0.0000 O 0 0 7.9267 -18.6624 0.0000 C 0 0 8.4484 -18.0233 0.0000 C 0 0 5.3619 -21.6751 0.0000 C 0 0 2 0 0 0 4.5370 -21.7137 0.0000 C 0 0 4.1595 -22.4433 0.0000 C 0 0 5.4278 -23.1014 0.0000 C 0 0 5.8097 -22.3671 0.0000 C 0 0 9 7 1 0 8 4 1 0 9 10 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 10 11 1 0 22 23 1 0 11 12 2 0 23 24 1 0 12 8 1 0 24 25 2 0 4 5 2 0 25 26 1 0 7 13 1 0 26 27 2 0 5 6 1 0 27 28 1 0 13 14 1 0 28 29 2 0 29 24 1 0 6 7 2 0 11 30 1 0 14 15 2 0 30 31 1 0 15 19 1 0 31 32 1 0 8 9 1 0 31 33 2 0 18 16 1 0 10 34 1 0 34 35 1 0 16 17 2 0 36 32 1 1 36 37 1 0 17 14 1 0 18 19 2 0 1 3 1 1 1 2 1 0 36 40 1 0 37 38 1 0 38 1 1 0 1 39 1 0 39 40 1 0 M END > 7.72124639904717 > 7.69897000433602 $$$$ SciTegic07111214002D 30 31 0 0 0 0 999 V2000 1.5014 -0.9219 0.0000 C 0 0 2.2133 -0.5066 0.0000 C 0 0 1.5151 -1.7478 0.0000 C 0 0 0.7850 -0.5156 0.0000 C 0 0 2.9298 -0.9082 0.0000 N 0 0 0.7987 -2.1722 0.0000 C 0 0 2.1996 0.3195 0.0000 N 0 0 0.0775 -0.9356 0.0000 C 0 0 0.0821 -1.7615 0.0000 C 0 0 5.0656 0.3514 0.0000 C 0 0 2.2270 -2.1585 0.0000 N 0 0 5.7821 -0.0548 0.0000 C 0 0 2.9435 -1.7433 0.0000 C 0 0 2.9115 0.7439 0.0000 C 0 0 4.3354 0.7576 0.0000 C 0 0 3.6326 0.3377 0.0000 C 0 0 -0.6389 -0.5293 0.0000 O 0 0 -0.6344 -2.1814 0.0000 O 0 0 3.6053 1.9898 0.0000 C 0 0 -2.7883 -0.9219 0.0000 O 0 0 -2.7838 -1.7615 0.0000 O 0 0 2.9024 1.5607 0.0000 C 0 0 4.3309 1.5835 0.0000 C 0 0 -1.3508 -1.7707 0.0000 C 0 0 -1.3645 -0.9356 0.0000 C 0 0 -2.0673 -2.1722 0.0000 C 0 0 -2.0719 -0.5156 0.0000 C 0 0 -3.5048 -0.5066 0.0000 C 0 0 -3.5002 -2.1677 0.0000 C 0 0 5.5135 -2.2313 0.0000 Cl 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 2 0 6 3 2 0 7 2 1 0 8 4 1 0 9 8 2 0 10 15 1 0 11 3 1 0 12 10 3 0 13 11 2 0 14 7 1 0 15 16 1 0 16 14 2 0 17 8 1 0 18 9 1 0 19 22 2 0 20 27 1 0 21 26 1 0 22 14 1 0 23 19 1 0 24 18 1 0 25 17 1 0 26 24 1 0 27 25 1 0 28 20 1 0 29 21 1 0 6 9 1 0 13 5 1 0 15 23 2 0 M END > 7.82390874094432 > 5.81815641205523 $$$$ SciTegic06011109532D 36 38 0 0 0 0 999 V2000 14.5210 -9.2475 0.0000 C 0 0 14.5218 -10.0756 0.0000 C 0 0 15.2388 -10.4850 0.0000 N 0 0 15.9555 -10.0718 0.0000 C 0 0 15.9507 -9.2405 0.0000 N 0 0 15.2331 -8.8305 0.0000 C 0 0 15.2288 -8.0043 0.0000 N 0 0 15.9427 -7.5894 0.0000 C 0 0 16.6564 -8.0001 0.0000 C 0 0 17.3699 -7.5860 0.0000 C 0 0 17.3660 -6.7588 0.0000 C 0 0 16.6427 -6.3476 0.0000 C 0 0 15.9322 -6.7682 0.0000 C 0 0 18.0880 -7.9936 0.0000 Cl 0 0 18.0794 -6.3389 0.0000 O 0 0 18.7983 -6.7494 0.0000 C 0 0 19.5075 -6.3294 0.0000 C 0 0 20.2244 -6.7426 0.0000 C 0 0 20.9373 -6.3234 0.0000 C 0 0 20.9322 -5.4961 0.0000 C 0 0 20.2083 -5.0901 0.0000 C 0 0 19.4984 -5.5075 0.0000 C 0 0 21.6559 -6.7341 0.0000 F 0 0 13.8109 -10.4886 0.0000 C 0 0 13.8076 -8.8388 0.0000 C 0 0 13.0970 -9.2523 0.0000 C 0 0 12.3836 -8.8438 0.0000 C 0 0 13.0999 -10.0745 0.0000 F 0 0 12.3808 -8.0216 0.0000 O 0 0 11.6731 -9.2573 0.0000 N 0 0 10.9597 -8.8486 0.0000 C 0 0 10.2491 -9.2622 0.0000 C 0 0 9.5357 -8.8536 0.0000 S 0 0 8.8251 -9.2671 0.0000 C 0 0 9.1182 -8.1383 0.0000 O 0 0 9.9403 -8.1383 0.0000 O 0 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 13 8 1 0 26 28 1 0 1 2 2 0 27 29 2 0 10 14 1 0 27 30 1 0 6 7 1 0 30 31 1 0 11 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 15 16 1 0 33 34 1 0 7 8 1 0 33 35 2 0 16 17 1 0 33 36 2 0 M END > 7.72124639904717 > 7.14874165128093 $$$$ 11280715302D 1 1.00000 0.00000 0 23 24 0 0 0 999 V2000 1.6125 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6125 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.6125 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 2.5917 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3333 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3333 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1500 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 0.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0.1500 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0875 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8125 0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8125 -1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 4.0750 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 5.0625 -1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 3 0 0 0 6 2 1 0 0 0 7 10 1 0 0 0 8 3 1 0 0 0 9 12 1 0 0 0 10 8 2 0 0 0 11 2 2 0 0 0 12 14 2 0 0 0 13 6 1 0 0 0 14 8 1 0 0 0 15 13 1 0 0 0 16 20 1 0 0 0 17 7 1 0 0 0 18 9 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 21 15 2 0 0 0 22 15 1 0 0 0 23 16 1 0 0 0 7 9 2 0 0 0 19 16 2 0 0 0 M END > 5.52 > 5.54 $$$$ 11280715052D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 0.0042 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7750 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7750 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0.0042 -5.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0.4917 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4875 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0.2625 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 -3.9167 0.0000 N 0 0 0 0 0 0 0 0 0 3.0875 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 1.4750 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4875 -5.7542 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2083 -4.5250 0.0000 N 0 0 0 0 0 0 0 0 0 3.8000 -3.5750 0.0000 N 0 0 3 0 0 0 0 0 0 -1.4875 -3.2792 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0625 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7750 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2083 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7750 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 -5.1750 0.0000 O 0 0 0 0 0 0 0 0 0 3.0875 -4.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0.6542 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 5.2250 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0.6542 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -0.8042 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.0583 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.3792 -1.6250 0.0000 F 0 0 0 0 0 0 0 0 0 3.7917 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 4.5125 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 1.0500 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 4.5125 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 5.2167 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 9 1 0 0 0 9 1 2 0 0 0 10 8 1 0 0 0 11 4 1 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 14 3 2 0 0 0 15 7 1 0 0 0 16 11 1 0 0 0 17 7 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 15 2 0 0 0 21 17 1 0 0 0 22 6 2 0 0 0 23 11 2 0 0 0 24 26 2 0 0 0 25 34 1 0 0 0 26 28 1 0 0 0 27 18 1 0 0 0 28 21 2 0 0 0 29 24 1 0 0 0 30 16 1 0 0 0 31 16 1 0 0 0 32 13 1 0 0 0 33 30 1 0 0 0 34 31 1 0 0 0 5 3 1 0 0 0 12 4 2 0 0 0 20 14 1 0 0 0 24 18 1 0 0 0 25 33 1 0 0 0 M END > 7.39794000867204 > 6.39794000867204 $$$$ 11280715472D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 4.3000 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0167 -3.8625 0.0000 N 0 0 0 0 0 0 0 0 0 4.2917 -2.6292 0.0000 N 0 0 0 0 0 0 0 0 0 6.4292 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 5.7250 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2.8667 -2.6292 0.0000 O 0 0 0 0 0 0 0 0 0 4.3042 -5.1042 0.0000 N 0 0 0 0 0 0 0 0 0 5.0167 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 6.4292 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 7.1417 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 8.8792 -1.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0.7167 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 5.7042 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 8.6792 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.2292 -2.4167 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1542 -2.2167 0.0000 C 0 0 3 0 0 0 0 0 0 5.0000 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 7.9667 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 2.1625 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4375 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1542 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.4417 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1625 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 9.6750 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 9.2542 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 10.2625 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 10.0500 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 8 3 1 0 0 0 9 10 2 0 0 0 10 4 1 0 0 0 11 5 1 0 0 0 12 17 1 0 0 0 13 2 1 0 0 0 14 12 1 0 0 0 15 18 1 0 0 0 16 26 1 0 0 0 17 21 2 0 0 0 18 22 1 0 0 0 19 6 1 0 0 0 20 8 1 0 0 0 21 11 1 0 0 0 22 14 1 0 0 0 23 3 1 0 0 0 24 20 1 0 0 0 25 20 1 0 0 0 26 25 1 0 0 0 27 24 1 0 0 0 28 30 1 0 0 0 29 15 2 0 0 0 30 13 2 0 0 0 31 18 2 0 0 0 32 33 2 0 0 0 33 31 1 0 0 0 13 9 1 0 0 0 23 28 2 0 0 0 6 12 2 0 0 0 27 16 1 0 0 0 29 32 1 0 0 0 M END > 5.61978875828839 > 7.61978875828839 $$$$ SciTegic12111209592D 82 82 0 0 0 0 999 V2000 8.5823 -6.2618 0.0000 N 0 0 7.7533 -6.2618 0.0000 C 0 0 2 0 0 0 13.1277 -5.5744 0.0000 N 0 0 12.3153 -4.1328 0.0000 N 0 0 12.2944 -6.9909 0.0000 N 0 0 8.9948 -6.9659 0.0000 C 0 0 9.1864 -1.5331 0.0000 N 0 0 10.6446 -6.9784 0.0000 N 0 0 13.5484 -4.8619 0.0000 C 0 0 13.1152 -6.9992 0.0000 C 0 0 11.9069 -3.4204 0.0000 C 0 0 11.0487 -7.6949 0.0000 C 0 0 9.1947 -2.3580 0.0000 C 0 0 7.3409 -5.5411 0.0000 C 0 0 13.5359 -6.2868 0.0000 C 0 0 2 0 0 0 13.1402 -4.1412 0.0000 C 0 0 1 0 0 0 2.7705 -2.7664 0.0000 C 0 0 7.0534 -2.7664 0.0000 C 0 0 3.4788 -2.3580 0.0000 N 0 0 7.7658 -2.3580 0.0000 N 0 0 9.8197 -6.9659 0.0000 C 0 0 2 0 0 0 11.8819 -7.6991 0.0000 C 0 0 2 0 0 0 11.0820 -3.4163 0.0000 C 0 0 2 0 0 0 8.4823 -2.7664 0.0000 C 0 0 1 0 0 0 4.1912 -2.7664 0.0000 C 0 0 1 0 0 0 1.3373 -2.7664 0.0000 N 0 0 7.7616 -4.8244 0.0000 N 0 0 2.0498 -2.3580 0.0000 C 0 0 1 0 0 0 0.6249 -2.3580 0.0000 C 0 0 5.6244 -2.7664 0.0000 N 0 0 8.5740 -7.6824 0.0000 O 0 0 14.3734 -4.8661 0.0000 O 0 0 13.5276 -7.7116 0.0000 O 0 0 12.3278 -2.7080 0.0000 O 0 0 10.6321 -8.4115 0.0000 O 0 0 9.9072 -2.7580 0.0000 O 0 0 6.3285 -2.3580 0.0000 C 0 0 1 0 0 0 4.9077 -2.3580 0.0000 C 0 0 2.7705 -3.5913 0.0000 O 0 0 7.0534 -3.5913 0.0000 O 0 0 6.5160 -5.5411 0.0000 O 0 0 13.5609 -3.4288 0.0000 C 0 0 14.3609 -6.2910 0.0000 C 0 0 7.3409 -6.9659 0.0000 C 0 0 2 0 0 0 0.6249 -1.5373 0.0000 O 0 0 4.1912 -3.5913 0.0000 C 0 0 2 0 0 0 8.4823 -3.5913 0.0000 C 0 0 7.7658 -4.0078 0.0000 C 0 0 12.2819 -8.4240 0.0000 C 0 0 11.5029 -2.7039 0.0000 C 0 0 9.8197 -7.7991 0.0000 C 0 0 2.0498 -1.5373 0.0000 C 0 0 6.3285 -1.5373 0.0000 C 0 0 9.1073 -9.0365 0.0000 N 0 0 5.6244 -0.2958 0.0000 N 0 0 1.3373 -0.2958 0.0000 N 0 0 11.5070 -1.2707 0.0000 N 0 0 12.2694 -9.8447 0.0000 N 0 0 7.7533 -7.6741 0.0000 O 0 0 3.4788 -4.0078 0.0000 O 0 0 14.3858 -3.4329 0.0000 C 0 0 14.7650 -7.0117 0.0000 C 0 0 -0.0958 -2.7664 0.0000 C 0 0 11.0904 -1.9873 0.0000 C 0 0 9.0990 -8.2116 0.0000 C 0 0 11.8694 -9.1365 0.0000 C 0 0 1.3373 -1.1207 0.0000 C 0 0 5.6244 -1.1207 0.0000 C 0 0 6.5160 -6.9659 0.0000 C 0 0 4.9077 -4.0078 0.0000 C 0 0 -2.9455 -2.7664 0.0000 C 0 0 -0.7999 -2.3580 0.0000 C 0 0 -3.6621 -2.3580 0.0000 C 0 0 -2.2330 -2.3580 0.0000 C 0 0 14.8025 -2.7330 0.0000 C 0 0 14.7900 -4.1578 0.0000 C 0 0 14.3484 -7.7241 0.0000 C 0 0 15.5940 -7.0159 0.0000 C 0 0 -1.5206 -2.7664 0.0000 C 0 0 -2.9455 -3.6079 0.0000 C 0 0 -3.6621 -1.5123 0.0000 C 0 0 8.2506 -7.1294 0.0000 H 0 0 5 22 1 0 6 1 1 0 7 13 1 0 8 21 1 0 9 3 1 0 10 5 1 0 11 23 1 0 12 8 1 0 13 24 1 0 2 14 1 0 15 10 1 0 16 9 1 0 17 19 1 0 18 20 1 0 25 19 1 1 24 20 1 6 21 6 1 0 22 12 1 0 23 7 1 0 24 47 1 0 25 38 1 0 28 26 1 1 27 14 1 0 28 17 1 0 29 26 1 0 37 30 1 1 31 6 2 0 32 9 2 0 33 10 2 0 34 11 2 0 35 12 2 0 36 13 2 0 37 18 1 0 38 30 1 0 39 17 2 0 40 18 2 0 41 14 2 0 16 42 1 6 15 43 1 1 44 2 1 0 45 29 2 0 46 25 1 0 47 48 1 0 48 27 1 0 22 49 1 1 23 50 1 6 21 51 1 1 52 28 1 0 53 37 1 0 54 65 1 0 55 68 1 0 56 67 1 0 57 64 1 0 58 66 1 0 44 59 1 6 46 60 1 1 61 42 1 0 62 43 1 0 63 29 1 0 64 50 1 0 65 51 1 0 66 49 1 0 67 52 1 0 68 53 1 0 69 44 1 0 70 46 1 0 71 74 1 0 72 63 1 0 73 71 1 0 74 79 1 0 75 61 1 0 76 61 1 0 77 62 1 0 78 62 1 0 79 72 1 0 80 71 1 0 81 73 1 0 4 16 1 0 2 1 1 0 3 15 1 0 4 11 1 0 2 82 1 6 M END > 5.82390874094432 > 5.65227978296596 $$$$ 11280715422D 1 1.00000 0.00000 0 46 49 0 0 0 999 V2000 0.3917 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2458 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8833 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 1.0375 -1.6417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2458 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5250 -0.1792 0.0000 N 0 0 0 0 0 0 0 0 0 2.3125 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8833 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9500 0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1625 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.9375 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2.9375 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8000 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4458 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 3.6375 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7250 -0.5417 0.0000 N 0 0 3 0 0 0 0 0 0 -2.1625 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 2.2917 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 0.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 -5.3625 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7250 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 4.1875 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5250 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0833 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8792 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9958 0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3625 -2.3792 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3625 0.5583 0.0000 C 0 0 3 0 0 0 0 0 0 -5.3625 -1.6417 0.0000 C 0 0 3 0 0 0 0 0 0 -1.5250 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 5.4292 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 5.0292 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0000 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7250 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1625 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 6.1250 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7250 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 6.2792 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 25 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 32 1 0 0 0 24 14 2 0 0 0 25 29 2 0 0 0 26 15 1 0 0 0 27 23 1 0 0 0 28 23 1 0 0 0 29 18 1 0 0 0 30 22 1 0 0 0 31 12 1 0 0 0 32 21 1 0 0 0 33 30 1 0 0 0 34 36 1 0 0 0 35 37 1 0 0 0 36 27 1 0 0 0 37 28 1 0 0 0 38 31 1 0 0 0 39 33 2 0 0 0 40 33 1 0 0 0 41 37 1 0 0 0 42 36 1 0 0 0 43 38 1 0 0 0 44 39 1 0 0 0 45 40 2 0 0 0 46 45 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 46 44 2 0 0 0 M END > 7.0087739243075 > 6.98296666070122 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 20.4319 -24.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4307 -25.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1456 -25.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1438 -24.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8591 -24.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8599 -25.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5752 -25.8550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2902 -25.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2855 -24.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5696 -24.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7160 -25.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0018 -25.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7173 -24.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7171 -23.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5652 -23.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2775 -22.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9895 -23.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7013 -22.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6974 -22.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9757 -21.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2669 -22.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4076 -21.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1635 -22.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4884 -20.8954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 26.2942 -20.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7108 -21.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5353 -21.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9442 -20.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5226 -19.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6994 -20.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2870 -25.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5729 -25.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8581 -25.8578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1497 -25.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4370 -25.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4321 -26.6747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1461 -27.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8650 -26.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7158 -27.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9684 -20.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 22 23 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 23 26 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 19 22 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 3 6 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 6 7 1 0 0 0 0 12 31 1 0 0 0 0 10 15 1 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 36 39 1 0 0 0 0 18 19 2 0 0 0 0 20 40 1 0 0 0 0 M END > 6.95860731484177 > 6.10790539730952 $$$$ 08180812492D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 -0.0461 -24.8748 0.0000 N 0 0 0 0 0 0 0 0 0 0.6731 -24.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0.6700 -23.6303 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0481 -23.2216 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7590 -24.4618 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7577 -23.6328 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5455 -23.3746 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0343 -24.0453 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5480 -24.7167 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9418 -22.6512 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7665 -22.6327 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1629 -21.9092 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9876 -21.8907 0.0000 N 0 0 3 0 0 0 0 0 0 -4.3878 -21.1654 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2089 -21.1451 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6410 -21.8481 0.0000 C 0 0 3 0 0 0 0 0 0 -5.2459 -22.5734 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4187 -22.5956 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4657 -21.8266 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0514 -22.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0.6615 -21.9814 0.0000 C 0 0 0 0 0 0 0 0 0 1.3752 -22.3946 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 -21.9800 0.0000 C 0 0 0 0 0 0 0 0 0 2.0848 -21.1542 0.0000 C 0 0 0 0 0 0 0 0 0 1.3637 -20.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0.6543 -21.1617 0.0000 C 0 0 0 0 0 0 0 0 0 2.7970 -20.7381 0.0000 O 0 0 0 0 0 0 0 0 0 3.5136 -21.1468 0.0000 C 0 0 0 0 0 0 0 0 0 3.5124 -21.9720 0.0000 C 0 0 0 0 0 0 0 0 0 4.2281 -22.3806 0.0000 C 0 0 0 0 0 0 0 0 0 4.9414 -21.9644 0.0000 C 0 0 0 0 0 0 0 0 0 4.9343 -21.1352 0.0000 N 0 0 0 0 0 0 0 0 0 4.2181 -20.7303 0.0000 C 0 0 0 0 0 0 0 0 0 5.6584 -22.3721 0.0000 C 0 0 0 0 0 0 0 0 0 1.3576 -19.9199 0.0000 F 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 9 5 1 0 0 0 4 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 1 1 0 0 0 24 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 3 4 2 0 0 0 31 32 1 0 0 0 6 7 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 7 8 2 0 0 0 31 34 1 0 0 0 13 18 1 0 0 0 25 35 1 0 0 0 M END > 5.84466396253494 > 8.30102999566398 $$$$ 11280714512D 1 1.00000 0.00000 0 33 36 0 0 0 999 V2000 1.9875 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 1.2667 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0.5542 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 -1.3917 0.0000 N 0 0 0 0 0 0 0 0 0 1.2667 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1583 -0.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0.5542 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 -2.6417 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5875 -5.1167 0.0000 N 0 0 3 0 0 0 0 0 0 3.4167 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5833 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 -2.2292 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0208 -5.9417 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3000 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1583 -2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 5.5417 -0.1542 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8750 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3083 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5875 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 4.1042 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3083 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0208 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1583 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 4 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 11 9 1 0 0 0 12 4 1 0 0 0 13 24 1 0 0 0 14 12 2 0 0 0 15 8 1 0 0 0 16 11 1 0 0 0 17 15 2 0 0 0 18 11 2 0 0 0 19 30 1 0 0 0 20 16 2 0 0 0 21 17 1 0 0 0 22 10 1 0 0 0 23 21 1 0 0 0 24 25 1 0 0 0 25 32 1 0 0 0 26 13 1 0 0 0 27 13 1 0 0 0 28 29 2 0 0 0 29 15 1 0 0 0 30 27 1 0 0 0 31 26 1 0 0 0 32 22 1 0 0 0 33 28 1 0 0 0 14 6 1 0 0 0 5 10 2 0 0 0 21 33 2 0 0 0 31 19 1 0 0 0 M END > 8.44369749923271 > 8.19382002601611 $$$$ 11280715192D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 4.1167 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -9.1250 0.0000 N 0 0 0 0 0 0 0 0 0 3.4042 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 6.2542 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 2.6917 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 6.9625 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.2292 -4.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 6.2500 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 -7.4792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9750 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 7.6667 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 1.2625 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 6 2 0 0 0 16 8 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 13 1 0 0 0 20 16 2 0 0 0 21 11 1 0 0 0 22 12 1 0 0 0 23 17 1 0 0 0 24 21 1 0 0 0 25 22 1 0 0 0 12 7 1 0 0 0 4 15 1 0 0 0 17 13 1 0 0 0 M END > 5.04383156952464 > 5.04383156952464 $$$$ 11280715132D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 -2.1375 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6208 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 -0.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0.9750 0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1000 -0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6625 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 -0.5667 0.0000 N 0 0 3 0 0 0 0 0 0 0.4667 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 -1.7750 0.0000 N 0 0 0 0 0 0 0 0 0 1.5000 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5750 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6208 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 2.0167 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2250 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0583 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5750 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 3.0417 0.0375 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.7083 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2250 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7083 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 10 20 2 0 0 0 11 14 1 0 0 0 12 10 1 0 0 0 13 12 2 0 0 0 14 7 1 0 0 0 15 6 1 0 0 0 16 1 2 0 0 0 17 4 2 0 0 0 18 15 2 0 0 0 19 29 1 0 0 0 20 22 1 0 0 0 21 18 1 0 0 0 22 14 2 0 0 0 23 21 1 0 0 0 24 9 1 0 0 0 25 9 1 0 0 0 26 27 2 0 0 0 27 15 1 0 0 0 28 24 1 0 0 0 29 25 1 0 0 0 30 26 1 0 0 0 28 19 1 0 0 0 10 3 1 0 0 0 5 13 1 0 0 0 30 21 2 0 0 0 M END > 6.97061622231479 > 6.33913452199613 $$$$ 11280715422D 1 1.00000 0.00000 0 44 48 0 0 0 999 V2000 -0.9208 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2750 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9208 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5750 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2333 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2625 -1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5750 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2750 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8833 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 1.0292 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2333 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5333 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3750 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 4.2167 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1833 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8458 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 1.0167 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 4.9167 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 2.3292 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.3667 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1375 -0.6542 0.0000 N 0 0 3 0 0 0 0 0 0 -2.8833 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4958 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.5250 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1375 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7917 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8833 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 5.3167 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 27 1 0 0 0 20 24 2 0 0 0 21 19 1 0 0 0 22 14 1 0 0 0 23 22 2 0 0 0 24 25 1 0 0 0 25 21 1 0 0 0 26 14 2 0 0 0 27 30 2 0 0 0 28 20 1 0 0 0 29 15 1 0 0 0 30 18 1 0 0 0 31 33 1 0 0 0 32 12 1 0 0 0 33 23 1 0 0 0 34 35 2 0 0 0 35 24 1 0 0 0 36 20 1 0 0 0 37 34 1 0 0 0 38 31 1 0 0 0 39 31 1 0 0 0 40 28 1 0 0 0 41 32 1 0 0 0 42 41 1 0 0 0 43 36 2 0 0 0 44 43 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 37 28 2 0 0 0 44 40 2 0 0 0 M END > 8 > 7.69897000433602 $$$$ CDK 6/4/10,11:42 18 19 0 0 0 0 0 0 0 0999 V2000 13.3010 -1.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2999 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0146 -2.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7309 -2.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7281 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0128 -1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4460 -2.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1597 -2.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8747 -2.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -2.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3675 -2.7779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.8557 -2.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3740 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5883 -1.6944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6327 -0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5866 -1.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8716 -1.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5857 -0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 1 16 1 M CHG 1 18 -1 M END > 5.16621562534352 > 5.07262963696098 $$$$ CDK 9/16/09,9:56 37 41 0 0 0 0 0 0 0 0999 V2000 7.6237 -9.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4080 -9.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8924 -8.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 -8.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6217 -8.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7174 -8.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5381 -8.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3632 -8.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8481 -9.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8481 -8.1288 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6328 -8.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6303 -9.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3410 -9.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0546 -9.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0531 -8.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3419 -7.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3354 -7.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0381 -6.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7596 -7.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4619 -6.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4394 -5.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7086 -5.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0093 -5.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6829 -4.6356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.1416 -5.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8587 -5.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8661 -6.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1559 -7.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1631 -7.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8819 -8.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5950 -7.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5844 -7.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3147 -8.2629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 -10.2537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0712 -10.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9106 -10.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 -9.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 6 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 2 34 1 0 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 34 36 2 0 0 0 0 16 17 1 0 0 0 0 34 37 2 0 0 0 0 M END > 6.92081875395237 > 7.05551732784983 $$$$ SciTegic01161211252D 38 42 0 0 0 0 999 V2000 12.3795 -15.5223 0.0000 C 0 0 13.0988 -15.1090 0.0000 N 0 0 13.0957 -14.2779 0.0000 N 0 0 12.3775 -13.8690 0.0000 C 0 0 11.6664 -15.1095 0.0000 C 0 0 11.6633 -14.2849 0.0000 C 0 0 10.8781 -14.0331 0.0000 C 0 0 10.3959 -14.7022 0.0000 C 0 0 10.8832 -15.3672 0.0000 N 0 0 10.6201 -13.2495 0.0000 C 0 0 9.5709 -14.7054 0.0000 C 0 0 9.1557 -13.9925 0.0000 O 0 0 9.1613 -15.4215 0.0000 N 0 0 12.3734 -13.0440 0.0000 N 0 0 8.3363 -15.4248 0.0000 C 0 0 13.0859 -12.6281 0.0000 C 0 0 13.8013 -13.0398 0.0000 C 0 0 14.5132 -12.6246 0.0000 C 0 0 14.5096 -11.7987 0.0000 C 0 0 13.7881 -11.3898 0.0000 C 0 0 13.0791 -11.8075 0.0000 C 0 0 15.2295 -13.0339 0.0000 Cl 0 0 15.2215 -11.3817 0.0000 O 0 0 15.9385 -11.7898 0.0000 C 0 0 16.6504 -11.3727 0.0000 C 0 0 17.3664 -11.7823 0.0000 C 0 0 18.0779 -11.3660 0.0000 C 0 0 18.0732 -10.5401 0.0000 C 0 0 17.3511 -10.1324 0.0000 C 0 0 16.6426 -10.5509 0.0000 C 0 0 18.7947 -11.7745 0.0000 F 0 0 7.9266 -16.1409 0.0000 C 0 0 7.1016 -16.1441 0.0000 N 0 0 6.6858 -15.4319 0.0000 C 0 0 5.8644 -15.4332 0.0000 C 0 0 5.4508 -16.1475 0.0000 O 0 0 5.8650 -16.8622 0.0000 C 0 0 6.6926 -16.8626 0.0000 C 0 0 8 9 1 0 18 19 2 0 9 5 1 0 19 20 1 0 4 6 1 0 20 21 2 0 21 16 1 0 7 10 1 0 18 22 1 0 5 6 2 0 19 23 1 0 8 11 1 0 23 24 1 0 1 2 2 0 24 25 1 0 11 12 2 0 25 26 2 0 5 1 1 0 26 27 1 0 11 13 1 0 27 28 2 0 2 3 1 0 28 29 1 0 4 14 1 0 29 30 2 0 30 25 1 0 27 31 1 0 13 15 1 0 15 32 1 0 3 4 2 0 32 33 1 0 33 34 1 0 14 16 1 0 6 7 1 0 16 17 2 0 7 8 2 0 17 18 1 0 33 38 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 M END > 5.30102999566398 > 8.39794000867204 $$$$ CDK 9/16/09,9:20 28 30 0 0 0 0 0 0 0 0999 V2000 -0.9869 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 1.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5744 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5744 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 -0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 10 1 1 0 0 0 0 11 3 2 0 0 0 0 12 3 1 0 0 0 0 13 8 1 0 0 0 0 14 5 2 0 0 0 0 15 16 1 0 0 0 0 16 10 2 0 0 0 0 17 11 1 0 0 0 0 18 12 2 0 0 0 0 19 5 1 0 0 0 0 20 18 1 0 0 0 0 21 10 1 0 0 0 0 22 11 1 0 0 0 0 23 13 1 0 0 0 0 24 18 1 0 0 0 0 25 8 2 0 0 0 0 26 13 2 0 0 0 0 27 25 1 0 0 0 0 28 27 2 0 0 0 0 6 15 2 0 0 0 0 28 26 1 0 0 0 0 17 20 2 0 0 0 0 M END > 5.38721614328026 > 5.04575749056067 $$$$ 11280715482D 1 1.00000 0.00000 0 32 36 0 0 0 999 V2000 1.9167 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -3.5500 0.0000 N 0 0 3 0 0 0 0 0 0 1.1375 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 0.0083 0.0000 N 0 0 3 0 0 0 0 0 0 6.0417 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 2.6292 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 4.7750 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5833 -3.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0.8792 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1750 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 5.5125 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 12 1 0 0 0 8 16 2 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 19 2 0 0 0 12 18 2 0 0 0 13 2 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 11 1 0 0 0 17 7 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 20 14 1 0 0 0 21 13 2 0 0 0 22 13 1 0 0 0 23 4 1 0 0 0 24 20 2 0 0 0 25 17 1 0 0 0 26 22 1 0 0 0 27 25 1 0 0 0 28 25 2 0 0 0 29 23 1 0 0 0 30 27 2 0 0 0 31 28 1 0 0 0 32 31 2 0 0 0 2 6 2 0 0 0 10 15 2 0 0 0 12 11 1 0 0 0 8 7 1 0 0 0 30 32 1 0 0 0 M END > 7.15490195998574 > 6.88605664769316 $$$$ SciTegic01161211253D 30 32 0 0 0 0 999 V2000 10.6611 -6.2041 0.0000 C 0 0 10.6599 -7.0315 0.0000 C 0 0 11.3747 -7.4444 0.0000 C 0 0 11.3729 -5.7914 0.0000 C 0 0 12.0883 -6.2005 0.0000 C 0 0 12.0891 -7.0273 0.0000 C 0 0 12.8044 -7.4383 0.0000 N 0 0 13.5194 -7.0235 0.0000 C 0 0 13.5146 -6.1936 0.0000 N 0 0 12.7987 -5.7863 0.0000 C 0 0 9.9465 -5.7918 0.0000 O 0 0 9.9451 -7.4434 0.0000 O 0 0 9.2310 -7.0304 0.0000 C 0 0 12.7944 -4.9614 0.0000 N 0 0 13.5066 -4.5451 0.0000 C 0 0 14.2187 -4.9572 0.0000 C 0 0 14.9305 -4.5416 0.0000 C 0 0 14.9265 -3.7157 0.0000 C 0 0 14.2049 -3.3072 0.0000 C 0 0 13.4960 -3.7252 0.0000 C 0 0 9.2321 -6.2045 0.0000 C 0 0 8.5176 -5.7921 0.0000 C 0 0 7.8032 -6.2048 0.0000 C 0 0 7.0886 -5.7925 0.0000 C 0 0 6.3742 -6.2052 0.0000 C 0 0 5.6597 -5.7928 0.0000 N 0 0 6.3744 -7.0302 0.0000 O 0 0 4.9453 -6.2055 0.0000 O 0 0 15.6469 -4.9507 0.0000 C 0 0 16.3583 -5.3625 0.0000 C 0 0 6 7 1 0 14 15 1 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 11 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 23 24 1 0 2 3 1 0 24 25 1 0 2 12 1 0 25 26 1 0 5 6 1 0 25 27 2 0 12 13 1 0 26 28 1 0 3 6 2 0 17 29 1 0 10 14 1 0 29 30 3 0 M END > 7.82390874094432 > 7.41566877563247 $$$$ 11280715042D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 -0.3375 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0250 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3375 -5.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0.1417 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8333 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0833 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 1.2750 -4.2292 0.0000 N 0 0 0 0 0 0 0 0 0 2.7417 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.9375 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 3.4542 -3.8875 0.0000 N 0 0 3 0 0 0 0 0 0 -1.8333 -6.0667 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5500 -4.8375 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8333 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 4.8792 -3.0667 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4083 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5500 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 -5.4875 0.0000 O 0 0 0 0 0 0 0 0 0 2.7417 -5.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0.3125 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4500 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 4.1667 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3125 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.1667 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.8750 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 -1.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.4083 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0375 -1.9375 0.0000 F 0 0 0 0 0 0 0 0 0 0.7042 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 9 1 0 0 0 9 1 2 0 0 0 10 8 1 0 0 0 11 4 1 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 14 11 1 0 0 0 15 3 2 0 0 0 16 7 1 0 0 0 17 7 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 16 2 0 0 0 22 17 1 0 0 0 23 6 2 0 0 0 24 11 2 0 0 0 25 28 2 0 0 0 26 14 1 0 0 0 27 14 1 0 0 0 28 32 1 0 0 0 29 26 1 0 0 0 30 27 1 0 0 0 31 19 1 0 0 0 32 22 2 0 0 0 33 25 1 0 0 0 34 13 1 0 0 0 35 18 1 0 0 0 5 3 1 0 0 0 12 4 2 0 0 0 21 15 1 0 0 0 25 19 1 0 0 0 18 29 1 0 0 0 M END > 8.55284196865778 > 6.69897000433602 $$$$ 11280715192D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 4.1500 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 -8.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 -9.0625 0.0000 N 0 0 0 0 0 0 0 0 0 3.4292 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 4.1375 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 6.2875 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0042 -7.8042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4167 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 2.0042 -9.0667 0.0000 O 0 0 0 0 0 0 0 0 0 3.4042 -4.1167 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7167 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 9 2 0 0 0 11 6 2 0 0 0 12 8 1 0 0 0 13 12 2 0 0 0 14 4 1 0 0 0 15 14 2 0 0 0 16 13 1 0 0 0 17 9 1 0 0 0 18 10 1 0 0 0 19 16 1 0 0 0 20 21 2 0 0 0 21 12 1 0 0 0 22 20 1 0 0 0 23 17 1 0 0 0 24 18 1 0 0 0 7 10 1 0 0 0 11 4 1 0 0 0 22 16 2 0 0 0 M END > 5.47237009912866 > 5.47237009912866 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 11.2111 2.4709 0.0000 C 0 0 11.2099 1.6435 0.0000 C 0 0 11.9247 1.2306 0.0000 C 0 0 12.6412 1.6440 0.0000 C 0 0 12.6383 2.4745 0.0000 C 0 0 11.9229 2.8836 0.0000 C 0 0 13.3527 1.2300 0.0000 C 0 0 13.3250 0.4051 0.0000 N 0 0 14.1007 0.1243 0.0000 N 0 0 14.6075 0.7754 0.0000 C 0 0 14.1448 1.4584 0.0000 C 0 0 15.4310 0.7497 0.0000 C 0 0 15.8191 0.0204 0.0000 C 0 0 16.6428 -0.0071 0.0000 C 0 0 17.0795 0.6938 0.0000 C 0 0 16.6865 1.4241 0.0000 C 0 0 15.8640 1.4480 0.0000 C 0 0 14.3248 -0.6698 0.0000 C 0 0 13.8181 -1.3208 0.0000 N 0 0 14.2807 -2.0040 0.0000 C 0 0 15.0733 -1.7751 0.0000 C 0 0 15.1005 -0.9506 0.0000 S 0 0 13.9999 -2.7797 0.0000 O 0 0 10.4965 2.8832 0.0000 Cl 0 0 17.9041 0.6677 0.0000 Cl 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.08830984124614 > 5.0017406615763 $$$$ SciTegic01091215432D 21 22 0 0 0 0 999 V2000 -0.4934 -0.2019 0.0000 C 0 0 -1.2078 0.2106 0.0000 C 0 0 -0.4934 -1.0269 0.0000 O 0 0 0.2211 0.2106 0.0000 N 0 0 0.9356 -0.2019 0.0000 S 0 0 1.6526 0.2063 0.0000 C 0 0 1.6576 1.0312 0.0000 C 0 0 2.3746 1.4394 0.0000 C 0 0 3.0815 0.1975 0.0000 C 0 0 2.3645 -0.2106 0.0000 C 0 0 -1.9223 -0.2019 0.0000 C 0 0 -2.6368 0.2106 0.0000 C 0 0 -3.3513 -0.2019 0.0000 C 0 0 -3.3513 -1.0269 0.0000 C 0 0 -2.6368 -1.4394 0.0000 C 0 0 -1.9223 -1.0269 0.0000 C 0 0 -4.0657 -1.4394 0.0000 F 0 0 1.2209 -0.9759 0.0000 O 0 0 0.5900 -0.9510 0.0000 O 0 0 3.0865 1.0225 0.0000 C 0 0 3.8010 1.4350 0.0000 Br 0 0 1 2 1 0 1 3 2 0 1 4 1 0 6 7 1 0 7 8 2 0 8 20 1 0 20 9 2 0 9 10 1 0 6 10 2 0 5 6 1 0 4 5 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 2 0 14 17 1 0 2 11 1 0 5 18 2 0 5 19 2 0 20 21 1 0 M END > 5.19314197048118 > 5.08724669632868 $$$$ CDK 9/16/09,9:56 34 38 0 0 0 0 0 0 0 0999 V2000 -5.1145 -26.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -26.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 -25.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 -24.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1166 -25.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 -25.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -25.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -25.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -26.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -24.9146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -25.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -25.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -26.4048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -25.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -25.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -24.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 -23.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -23.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 -23.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 -23.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 -22.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 -22.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 -22.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -21.4214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -22.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -22.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -23.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 -23.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 -24.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -25.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 -24.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 -23.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 -25.0487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7854 -24.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 11 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 5 34 1 6 0 0 0 M END > 7.85387196432176 > 7.95860731484177 $$$$ 08180812482D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 -0.1378 -10.7923 0.0000 N 0 0 0 0 0 0 0 0 0 0.5816 -10.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0.5784 -9.5478 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1398 -9.1389 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8508 -10.3794 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8494 -9.5502 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6373 -9.2921 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1261 -9.9627 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6398 -10.6343 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0337 -8.5685 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8585 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2548 -7.8265 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1430 -8.3139 0.0000 N 0 0 0 0 0 0 0 0 0 0.5699 -7.8987 0.0000 C 0 0 0 0 0 0 0 0 0 1.2836 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 1.9961 -7.8974 0.0000 C 0 0 0 0 0 0 0 0 0 1.9932 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 1.2722 -6.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0.5628 -7.0788 0.0000 C 0 0 0 0 0 0 0 0 0 2.7056 -6.6552 0.0000 O 0 0 0 0 0 0 0 0 0 3.4223 -7.0640 0.0000 C 0 0 0 0 0 0 0 0 0 4.1345 -6.6477 0.0000 C 0 0 0 0 0 0 0 0 0 4.8491 -7.0589 0.0000 N 0 0 0 0 0 0 0 0 0 5.5610 -6.6433 0.0000 C 0 0 0 0 0 0 0 0 0 5.5572 -5.8176 0.0000 C 0 0 0 0 0 0 0 0 0 4.8355 -5.4089 0.0000 C 0 0 0 0 0 0 0 0 0 4.1266 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 1.2661 -5.8369 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.0796 -7.8080 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4761 -7.0844 0.0000 N 0 0 3 0 0 0 0 0 0 -4.0494 -6.3809 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4423 -5.6595 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2673 -5.6368 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6980 -6.3416 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3035 -7.0693 0.0000 C 0 0 0 0 0 0 0 0 0 16 17 2 0 0 0 7 8 2 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 9 5 1 0 0 0 17 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 1 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 1 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 4 13 1 0 0 0 18 28 1 0 0 0 2 3 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 14 15 2 0 0 0 3 4 2 0 0 0 15 16 1 0 0 0 6 7 1 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 M END > 7.79588001734407 > 9 $$$$ SciTegic06011109532D 39 43 0 0 0 0 999 V2000 14.0416 -20.3089 0.0000 C 0 0 14.0423 -21.1384 0.0000 C 0 0 14.7605 -21.5486 0.0000 N 0 0 15.4784 -21.1346 0.0000 C 0 0 15.4736 -20.3020 0.0000 N 0 0 14.7549 -19.8914 0.0000 C 0 0 14.7505 -19.0638 0.0000 N 0 0 15.4656 -18.6483 0.0000 C 0 0 16.1805 -19.0596 0.0000 C 0 0 16.8952 -18.6448 0.0000 C 0 0 16.8913 -17.8163 0.0000 C 0 0 16.1667 -17.4044 0.0000 C 0 0 15.4550 -17.8257 0.0000 C 0 0 17.6145 -19.0530 0.0000 Cl 0 0 17.6058 -17.3957 0.0000 O 0 0 18.3259 -17.8068 0.0000 C 0 0 19.0363 -17.3862 0.0000 C 0 0 19.7543 -17.7999 0.0000 C 0 0 20.4684 -17.3800 0.0000 C 0 0 20.4634 -16.5515 0.0000 C 0 0 19.7384 -16.1447 0.0000 C 0 0 19.0272 -16.5628 0.0000 C 0 0 21.1882 -17.7915 0.0000 F 0 0 13.3304 -21.5521 0.0000 C 0 0 13.3271 -19.8997 0.0000 C 0 0 12.6153 -20.3139 0.0000 C 0 0 11.9007 -19.9046 0.0000 C 0 0 11.9025 -19.0838 0.0000 C 0 0 11.1887 -18.6746 0.0000 C 0 0 10.4760 -19.0889 0.0000 C 0 0 10.4815 -19.9165 0.0000 C 0 0 11.1959 -20.3221 0.0000 C 0 0 9.7609 -18.6805 0.0000 C 0 0 9.7569 -17.8570 0.0000 N 0 0 10.4699 -17.4483 0.0000 C 0 0 10.4679 -16.6284 0.0000 C 0 0 9.7546 -16.2162 0.0000 O 0 0 9.0417 -16.6302 0.0000 C 0 0 9.0420 -17.4563 0.0000 C 0 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 2 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 2 0 6 7 1 0 30 31 1 0 11 15 1 0 31 32 2 0 32 27 1 0 3 4 2 0 30 33 1 0 15 16 1 0 33 34 1 0 34 35 1 0 7 8 1 0 16 17 1 0 17 18 2 0 8 9 2 0 34 39 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M END > 6.92081875395237 > 6.72124639904717 $$$$ 11280715222D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 3.4792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 1.3917 -4.7792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 -4.7792 0.0000 N 0 0 0 0 0 0 0 0 0 1.3375 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0.6250 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0.6250 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 2.0542 -3.4667 0.0000 S 0 0 0 0 0 0 0 0 0 2.0542 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3375 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 1.3375 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 4.9125 -0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0958 -2.2292 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0875 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 1.2292 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0875 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2.4750 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 16 2 0 0 0 6 1 2 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 11 2 0 0 0 10 3 1 0 0 0 11 17 1 0 0 0 12 6 1 0 0 0 13 4 1 0 0 0 14 8 3 0 0 0 15 18 1 0 0 0 16 12 1 0 0 0 17 12 2 0 0 0 18 5 1 0 0 0 19 7 2 0 0 0 20 7 1 0 0 0 21 9 1 0 0 0 22 11 1 0 0 0 23 10 1 0 0 0 24 13 1 0 0 0 25 22 1 0 0 0 26 24 2 0 0 0 27 23 2 0 0 0 5 9 1 0 0 0 10 13 2 0 0 0 26 27 1 0 0 0 M END > 5.21467016498923 > 5.21467016498923 $$$$ SciTegic03291108532D 9 8 0 0 0 0 999 V2000 0.9903 -0.7802 0.0000 Cd 0 0 0.2758 -0.3677 0.0000 O 0 0 1.7047 -0.3677 0.0000 O 0 0 -1.1531 -0.3677 0.0000 O 0 0 3.1337 -0.3677 0.0000 O 0 0 -0.4387 -0.7802 0.0000 C 0 0 2.4192 -0.7802 0.0000 C 0 0 -0.4387 -1.6052 0.0000 C 0 0 2.4192 -1.6052 0.0000 C 0 0 1 2 1 0 1 3 1 0 2 6 1 0 3 7 1 0 4 6 2 0 5 7 2 0 6 8 1 0 7 9 1 0 M END > 6.61261017366127 > 5.92591531097176 $$$$ SciTegic05231210502D 27 30 0 0 0 0 999 V2000 3.5504 1.6194 0.0000 C 0 0 4.2648 1.2069 0.0000 O 0 0 4.9793 1.6194 0.0000 C 0 0 4.9793 2.4444 0.0000 C 0 0 5.6938 2.8569 0.0000 C 0 0 6.4083 2.4444 0.0000 C 0 0 7.1227 2.8569 0.0000 N 0 0 7.8372 2.4444 0.0000 C 0 0 7.8372 1.6194 0.0000 N 0 0 7.1227 1.2069 0.0000 C 0 0 7.1227 0.3819 0.0000 N 0 0 6.4083 -0.0306 0.0000 C 0 0 6.4083 -0.8556 0.0000 C 0 0 5.6938 -1.2681 0.0000 C 0 0 4.9793 -0.8556 0.0000 C 0 0 4.2648 -1.2681 0.0000 O 0 0 4.2648 -2.0931 0.0000 C 0 0 3.5504 -2.5056 0.0000 C 0 0 3.5504 -3.3306 0.0000 C 0 0 2.8359 -3.7431 0.0000 C 0 0 2.1214 -3.3306 0.0000 C 0 0 2.1214 -2.5056 0.0000 C 0 0 2.8359 -2.0931 0.0000 C 0 0 4.9793 -0.0306 0.0000 C 0 0 5.6938 0.3819 0.0000 C 0 0 6.4083 1.6194 0.0000 C 0 0 5.6938 1.2069 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 15 24 1 0 24 25 2 0 12 25 1 0 10 26 1 0 6 26 1 0 26 27 2 0 3 27 1 0 M END > 7.17 > 6.51004152057517 $$$$ 11280715422D 1 1.00000 0.00000 0 39 42 0 0 0 999 V2000 -0.3083 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3750 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3083 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0625 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6833 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -1.7917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0000 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3708 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7500 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6833 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0583 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2.4250 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.7375 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 4.7542 2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7458 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 3.1750 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4333 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1500 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 5.7792 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0583 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 1.7250 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 0.6083 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.0417 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8083 -0.6042 0.0000 N 0 0 3 0 0 0 0 0 0 -2.3833 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1208 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8083 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4792 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3833 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0583 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 30 1 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 29 1 0 0 0 21 17 1 0 0 0 22 14 1 0 0 0 23 20 1 0 0 0 24 22 2 0 0 0 25 17 2 0 0 0 26 21 1 0 0 0 27 25 1 0 0 0 28 14 2 0 0 0 29 32 2 0 0 0 30 23 1 0 0 0 31 15 1 0 0 0 32 19 1 0 0 0 33 35 1 0 0 0 34 12 1 0 0 0 35 24 1 0 0 0 36 33 1 0 0 0 37 33 1 0 0 0 38 34 1 0 0 0 39 38 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 20 15 2 0 0 0 26 27 2 0 0 0 M END > 7.63827216398241 > 7.20760831050175 $$$$ 11280715462D 1 1.00000 0.00000 0 29 31 0 0 0 999 V2000 7.2042 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 6.4917 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 7.1917 -2.8667 0.0000 N 0 0 0 0 0 0 0 0 0 7.9042 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 7.9167 -4.0917 0.0000 N 0 0 0 0 0 0 0 0 0 7.9042 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 9.3292 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 8.6167 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 8.6042 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 9.3292 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 6.4917 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7792 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2042 -5.3417 0.0000 N 0 0 0 0 0 0 0 0 0 4.3542 -3.6917 0.0000 N 0 0 0 0 0 0 0 0 0 7.9167 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.9167 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 -4.9292 0.0000 O 0 0 0 0 0 0 0 0 0 5.7792 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 8.6167 -3.6792 0.0000 F 0 0 0 0 0 0 0 0 0 8.6042 -0.3792 0.0000 Cl 0 0 0 0 0 0 0 0 0 10.0417 -1.2042 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.0667 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 -4.1042 0.0000 N 0 0 3 0 0 0 0 0 0 1.4917 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0.0667 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 8 1 0 0 0 8 4 2 0 0 0 9 6 2 0 0 0 10 7 2 0 0 0 11 15 1 0 0 0 12 2 1 0 0 0 13 2 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 5 1 0 0 0 17 13 1 0 0 0 18 11 1 0 0 0 19 18 2 0 0 0 20 11 2 0 0 0 21 12 2 0 0 0 22 8 1 0 0 0 23 9 1 0 0 0 24 10 1 0 0 0 25 17 2 0 0 0 26 27 1 0 0 0 27 19 1 0 0 0 28 26 1 0 0 0 29 26 1 0 0 0 12 14 1 0 0 0 21 25 1 0 0 0 9 10 1 0 0 0 M END > 9.95860731484177 > 7.30102999566398 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 -4.3931 -6.7791 0.0000 C 0 0 -4.3943 -7.6065 0.0000 C 0 0 -3.6794 -8.0194 0.0000 C 0 0 -2.9630 -7.6060 0.0000 C 0 0 -2.9659 -6.7755 0.0000 C 0 0 -3.6812 -6.3664 0.0000 C 0 0 -2.2514 -8.0200 0.0000 C 0 0 -2.2792 -8.8449 0.0000 N 0 0 -1.5034 -9.1257 0.0000 N 0 0 -0.9967 -8.4746 0.0000 C 0 0 -1.4593 -7.7916 0.0000 C 0 0 -0.1731 -8.5003 0.0000 C 0 0 0.2149 -9.2296 0.0000 C 0 0 1.0387 -9.2571 0.0000 C 0 0 1.4754 -8.5562 0.0000 C 0 0 1.0823 -7.8259 0.0000 C 0 0 0.2598 -7.8020 0.0000 C 0 0 -1.2794 -9.9198 0.0000 C 0 0 -1.7861 -10.5708 0.0000 N 0 0 -1.3235 -11.2540 0.0000 C 0 0 -0.5308 -11.0251 0.0000 C 0 0 -0.5036 -10.2006 0.0000 S 0 0 -1.6043 -12.0297 0.0000 O 0 0 -5.1077 -6.3668 0.0000 Cl 0 0 2.3000 -8.5823 0.0000 Br 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.64206515299955 > 5.41566877563247 $$$$ 11280715222D 1 1.00000 0.00000 0 28 29 0 0 0 999 V2000 1.5417 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6083 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3208 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3208 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1125 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 1.5292 -2.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0.8250 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0.1125 -1.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0.1125 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6083 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6083 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.1125 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 2.2542 -3.9167 0.0000 O 0 0 0 0 0 0 0 0 0 2.9667 0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0333 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0333 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0.8250 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9625 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0333 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0.1125 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2 14 2 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 15 1 0 0 0 8 3 1 0 0 0 9 5 3 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 12 10 1 0 0 0 13 16 1 0 0 0 14 8 1 0 0 0 15 8 2 0 0 0 16 2 1 0 0 0 17 13 1 0 0 0 18 4 2 0 0 0 19 12 2 0 0 0 20 4 1 0 0 0 21 6 1 0 0 0 22 7 1 0 0 0 23 11 2 0 0 0 24 12 1 0 0 0 25 17 2 0 0 0 26 22 1 0 0 0 27 28 2 0 0 0 28 25 1 0 0 0 6 2 1 0 0 0 27 23 1 0 0 0 M END > 5.48148606012211 > 5.48148606012211 $$$$ SciTegic 2D 31 35 0 0 0 0 999 V2000 7.5658 7.0125 0.0000 F 0 0 7.5658 6.1875 0.0000 C 0 0 8.2802 5.7750 0.0000 C 0 0 8.2802 4.9500 0.0000 C 0 0 7.5658 4.5375 0.0000 C 0 0 6.8513 4.9500 0.0000 C 0 0 6.1368 4.5375 0.0000 C 0 0 6.1368 3.7125 0.0000 O 0 0 5.4223 3.3000 0.0000 C 0 0 5.4223 2.4750 0.0000 C 0 0 4.7079 2.0625 0.0000 C 0 0 3.9934 2.4750 0.0000 C 0 0 3.2789 2.0625 0.0000 N 0 0 3.2789 1.2375 0.0000 C 0 0 3.9934 0.8250 0.0000 N 0 0 3.9934 0.0000 0.0000 C 0 0 3.2789 -0.4125 0.0000 N 0 0 2.5645 0.0000 0.0000 C 0 0 1.7798 -0.2549 0.0000 S 0 0 1.2949 0.4125 0.0000 C 0 0 1.7798 1.0799 0.0000 C 0 0 2.5645 0.8250 0.0000 C 0 0 0.4699 0.4125 0.0000 C 0 0 -0.0150 -0.2549 0.0000 C 0 0 -0.7996 0.0000 0.0000 C 0 0 -0.7996 0.8250 0.0000 C 0 0 -0.0150 1.0799 0.0000 S 0 0 3.9934 3.3000 0.0000 C 0 0 4.7079 3.7125 0.0000 C 0 0 4.7079 4.5375 0.0000 Cl 0 0 6.8513 5.7750 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 14 22 2 0 18 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 12 28 1 0 28 29 2 0 9 29 1 0 29 30 1 0 6 31 2 0 2 31 1 0 M END > 8.04575749056067 > 7.36653154442041 $$$$ SciTegic01091215432D 22 23 0 0 0 0 999 V2000 -0.2107 0.1610 0.0000 C 0 0 -0.9251 -0.2515 0.0000 C 0 0 -0.2107 0.9860 0.0000 O 0 0 0.5038 -0.2515 0.0000 N 0 0 1.2183 0.1610 0.0000 S 0 0 1.9328 -0.2515 0.0000 C 0 0 2.6472 0.1610 0.0000 C 0 0 3.3617 -0.2515 0.0000 C 0 0 3.3617 -1.0765 0.0000 C 0 0 2.6472 -1.4890 0.0000 C 0 0 1.9328 -1.0765 0.0000 C 0 0 -1.7258 0.9815 0.0000 C 0 0 -2.5328 1.1530 0.0000 N 0 0 -2.9453 0.4386 0.0000 C 0 0 -2.3933 -0.1745 0.0000 C 0 0 -1.6396 0.1610 0.0000 N 0 0 -2.5648 -0.9815 0.0000 N 0 3 -1.9517 -1.5335 0.0000 O 0 0 -3.3617 -1.1950 0.0000 O 0 5 -1.1127 1.5335 0.0000 C 0 0 0.8058 0.8755 0.0000 O 0 0 1.4318 0.9579 0.0000 O 0 0 1 2 1 0 1 3 2 0 1 4 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 2 0 5 6 1 0 4 5 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 17 18 2 0 17 19 1 0 15 17 1 0 12 20 1 0 2 16 1 0 5 21 2 0 5 22 2 0 M CHG 2 17 1 19 -1 M END > 5.53165266958784 > 5.37571790416433 $$$$ Mrv0541 04051115152D 21 22 0 0 0 0 999 V2000 0.6857 2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 2.8919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 0.4169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 -0.4081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -0.4081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -1.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -2.0581 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -1.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 -2.0581 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 -0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 20 12 2 0 0 0 0 13 12 1 0 0 0 0 15 13 2 0 0 0 0 13 14 1 0 0 0 0 17 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 6.1257501772216 > 5.4790189185807 $$$$ 11280715512D 1 1.00000 0.00000 0 37 40 0 0 0 999 V2000 -3.6014 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6026 -7.2482 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8878 -7.6610 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1713 -7.2477 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1742 -6.4172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8896 -6.0080 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4562 -7.6591 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3174 -7.6601 0.0000 F 0 0 0 0 0 0 0 0 0 -0.7424 -7.2454 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0273 -7.6568 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0307 -8.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0.6836 -8.8916 0.0000 C 0 0 0 0 0 0 0 0 0 1.3984 -8.4779 0.0000 C 0 0 0 0 0 0 0 0 0 1.3945 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0.6796 -7.2410 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7457 -8.8917 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1141 -8.8883 0.0000 N 0 0 0 0 0 0 0 0 0 2.1165 -9.7133 0.0000 C 0 0 0 0 0 0 0 0 0 1.4017 -10.1258 0.0000 N 0 0 0 0 0 0 0 0 0 1.4037 -10.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1199 -11.3612 0.0000 N 0 0 0 0 0 0 0 0 0 2.8300 -10.1194 0.0000 C 0 0 0 0 0 0 0 0 0 2.8349 -10.9399 0.0000 C 0 0 0 0 0 0 0 0 0 3.5419 -9.7025 0.0000 C 0 0 0 0 0 0 0 0 0 4.2542 -9.2833 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 -8.8667 0.0000 C 0 0 0 0 0 0 0 0 0 5.6833 -9.2783 0.0000 N 0 0 0 0 0 0 0 0 0 6.3953 -8.8624 0.0000 C 0 0 0 0 0 0 0 0 0 6.3912 -8.0361 0.0000 C 0 0 0 0 0 0 0 0 0 5.6691 -7.6276 0.0000 C 0 0 0 0 0 0 0 0 0 4.9600 -8.0459 0.0000 C 0 0 0 0 0 0 0 0 0 7.1119 -9.2712 0.0000 C 0 0 0 0 0 0 0 0 0 7.8243 -8.8551 0.0000 N 0 0 0 0 0 0 0 0 0 8.5408 -9.2640 0.0000 C 0 0 0 0 0 0 0 0 0 9.2532 -8.8478 0.0000 N 0 0 0 0 0 0 0 0 0 8.5450 -10.0889 0.0000 O 0 0 0 0 0 0 0 0 0 9.9697 -9.2567 0.0000 C 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 2 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 15 10 1 0 0 0 28 32 1 0 0 0 3 4 2 0 0 0 32 33 1 0 0 0 11 16 1 0 0 0 33 34 1 0 0 0 2 8 1 0 0 0 34 35 1 0 0 0 13 17 1 0 0 0 34 36 2 0 0 0 35 37 1 0 0 0 M END > 7.63827216398241 > 7.16115090926274 $$$$ 11280715192D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 0.8667 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 -5.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0.1542 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 -3.5042 0.0000 N 0 0 0 0 0 0 0 0 0 3.0042 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 -3.9042 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5583 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5583 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2875 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2.9875 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2750 -5.9917 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9875 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9875 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 -1.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.7000 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7083 -5.9917 0.0000 O 0 0 0 0 0 0 0 0 0 3.7125 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4208 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4208 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 11 1 0 0 0 18 12 1 0 0 0 19 18 1 0 0 0 20 17 1 0 0 0 21 16 1 0 0 0 22 20 1 0 0 0 23 19 1 0 0 0 24 25 1 0 0 0 25 14 2 0 0 0 26 24 2 0 0 0 27 22 1 0 0 0 28 23 1 0 0 0 12 7 1 0 0 0 4 13 1 0 0 0 26 16 1 0 0 0 M END > 5.17069622716898 > 5.17069622716898 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 0 0 999 V2000 -0.3338 -20.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0.3831 -19.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0.3803 -18.7559 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3356 -18.3464 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0492 -19.5875 0.0000 N 0 0 3 0 0 0 0 0 0 -1.0480 -18.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8321 -18.5064 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3181 -19.1731 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8341 -19.8412 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3394 -17.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0.3737 -17.1048 0.0000 C 0 0 0 0 0 0 0 0 0 1.0883 -17.5191 0.0000 C 0 0 0 0 0 0 0 0 0 1.0757 -15.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0.3660 -16.2857 0.0000 C 0 0 0 0 0 0 0 0 0 1.7975 -16.2772 0.0000 C 0 0 0 0 0 0 0 0 0 1.8003 -17.0995 0.0000 C 0 0 0 0 0 0 0 0 0 2.5833 -17.3511 0.0000 C 0 0 0 0 0 0 0 0 0 3.0644 -16.6841 0.0000 N 0 0 0 0 0 0 0 0 0 2.5788 -16.0205 0.0000 N 0 0 3 0 0 0 0 0 0 2.8312 -15.2344 0.0000 C 0 0 0 0 0 0 0 0 0 3.6382 -15.0600 0.0000 C 0 0 0 0 0 0 0 0 0 4.1876 -15.6735 0.0000 C 0 0 0 0 0 0 0 0 0 4.9939 -15.4995 0.0000 C 0 0 0 0 0 0 0 0 0 5.2470 -14.7128 0.0000 C 0 0 0 0 0 0 0 0 0 4.6876 -14.0997 0.0000 C 0 0 0 0 0 0 0 0 0 3.8834 -14.2768 0.0000 C 0 0 0 0 0 0 0 0 0 5.5482 -16.1115 0.0000 F 0 0 0 0 0 0 0 0 0 -2.0860 -17.7209 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8933 -17.5479 0.0000 N 0 0 3 0 0 0 0 0 0 -3.1490 -16.7640 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9524 -16.5899 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5091 -17.2000 0.0000 C 0 0 3 0 0 0 0 0 0 -4.2568 -17.9872 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4477 -18.1641 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3158 -17.0241 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5667 -16.2375 0.0000 N 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 6 7 2 0 0 0 35 36 1 0 0 0 M END > 7.45593195564972 > 7.42021640338319 $$$$ 11280715132D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 1.0167 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -1.0250 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1000 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6208 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 1.0125 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5833 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6708 -0.4250 0.0000 N 0 0 3 0 0 0 0 0 0 1.0167 -1.9292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0583 -0.7292 0.0000 N 0 0 0 0 0 0 0 0 0 1.5417 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5375 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5833 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0208 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5375 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 3.0875 -0.1167 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.1833 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6708 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5250 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5625 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1958 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7208 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 1 0 0 0 5 4 3 0 0 0 6 1 1 0 0 0 7 12 1 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 19 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 15 6 1 0 0 0 16 15 2 0 0 0 17 7 2 0 0 0 18 8 2 0 0 0 19 5 1 0 0 0 20 16 1 0 0 0 21 14 2 0 0 0 22 20 1 0 0 0 23 10 1 0 0 0 24 10 1 0 0 0 25 26 2 0 0 0 26 15 1 0 0 0 27 25 1 0 0 0 28 24 1 0 0 0 29 23 1 0 0 0 30 28 1 0 0 0 11 8 1 0 0 0 21 18 1 0 0 0 27 20 2 0 0 0 30 29 1 0 0 0 M END > 7.24412514432751 > 7.13667713987954 $$$$ 05080814032D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 10.6036 -11.6278 0.0000 C 0 0 0 0 0 0 0 0 0 10.5412 -10.2920 0.0000 C 0 0 0 0 0 0 0 0 0 10.0872 -10.9825 0.0000 C 0 0 0 0 0 0 0 0 0 11.3383 -10.5105 0.0000 C 0 0 0 0 0 0 0 0 0 11.3755 -11.3372 0.0000 N 0 0 3 0 0 0 0 0 0 12.1088 -11.7166 0.0000 N 0 0 0 0 0 0 0 0 0 12.8055 -11.2704 0.0000 C 0 0 0 0 0 0 0 0 0 12.7642 -10.4407 0.0000 N 0 0 0 0 0 0 0 0 0 12.0304 -10.0651 0.0000 C 0 0 0 0 0 0 0 0 0 10.2499 -9.5201 0.0000 C 0 0 0 0 0 0 0 0 0 11.9897 -9.2411 0.0000 N 0 0 0 0 0 0 0 0 0 12.6831 -8.7938 0.0000 C 0 0 0 0 0 0 0 0 0 13.4178 -9.1749 0.0000 C 0 0 0 0 0 0 0 0 0 13.3313 -7.5271 0.0000 C 0 0 0 0 0 0 0 0 0 12.6416 -7.9759 0.0000 C 0 0 0 0 0 0 0 0 0 14.0719 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 14.1074 -8.7256 0.0000 C 0 0 0 0 0 0 0 0 0 14.8997 -8.9459 0.0000 C 0 0 0 0 0 0 0 0 0 15.3539 -8.2603 0.0000 N 0 0 0 0 0 0 0 0 0 14.8423 -7.6166 0.0000 N 0 0 3 0 0 0 0 0 0 15.0632 -6.8217 0.0000 C 0 0 0 0 0 0 0 0 0 15.8620 -6.6156 0.0000 C 0 0 0 0 0 0 0 0 0 16.4384 -7.2052 0.0000 C 0 0 0 0 0 0 0 0 0 17.2366 -6.9995 0.0000 C 0 0 0 0 0 0 0 0 0 17.4581 -6.2039 0.0000 C 0 0 0 0 0 0 0 0 0 16.8752 -5.6140 0.0000 C 0 0 0 0 0 0 0 0 0 16.0792 -5.8227 0.0000 C 0 0 0 0 0 0 0 0 0 17.8143 -7.5886 0.0000 F 0 0 0 0 0 0 0 0 0 9.4358 -9.3864 0.0000 O 0 0 0 0 0 0 0 0 0 8.9130 -10.0245 0.0000 C 0 0 0 0 0 0 0 0 0 8.0989 -9.8909 0.0000 C 0 0 0 0 0 0 0 0 0 7.5760 -10.5291 0.0000 C 0 0 0 0 0 0 0 0 0 6.7620 -10.3954 0.0000 N 0 0 3 0 0 0 0 0 0 6.2392 -11.0336 0.0000 C 0 0 0 0 0 0 0 0 0 6.4707 -9.6235 0.0000 C 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 14 15 2 0 0 0 32 33 1 0 0 0 15 12 1 0 0 0 33 34 1 0 0 0 16 17 2 0 0 0 33 35 1 0 0 0 M END > 6.20760831050175 > 6.2518119729938 $$$$ SciTegic02291217272D 33 36 0 0 0 0 999 V2000 -2.5014 -1.8416 0.0000 N 0 0 -2.5026 -2.6690 0.0000 C 0 0 -1.7878 -3.0819 0.0000 N 0 0 -1.0713 -2.6685 0.0000 C 0 0 -1.0742 -1.8380 0.0000 C 0 0 -1.7896 -1.4289 0.0000 C 0 0 -1.7920 -0.6039 0.0000 N 0 0 -0.3562 -3.0799 0.0000 O 0 0 0.3576 -2.6663 0.0000 C 0 0 1.0694 -3.0781 0.0000 C 0 0 1.7827 -2.6652 0.0000 C 0 0 1.7819 -1.8393 0.0000 C 0 0 1.0617 -1.4281 0.0000 C 0 0 0.3513 -1.8434 0.0000 C 0 0 1.0575 -0.6031 0.0000 N 0 3 0.3394 -0.1895 0.0000 O 0 0 1.7683 -0.1822 0.0000 O 0 5 -2.5077 -0.1935 0.0000 C 0 0 -2.5068 0.6308 0.0000 C 0 0 -3.2217 1.0410 0.0000 C 0 0 -3.9359 0.6264 0.0000 C 0 0 -3.9308 -0.2029 0.0000 C 0 0 -3.2154 -0.6095 0.0000 C 0 0 -4.6426 -0.6200 0.0000 Cl 0 0 -4.6522 1.0358 0.0000 O 0 0 -4.6557 1.8608 0.0000 C 0 0 -3.9430 2.2763 0.0000 C 0 0 -3.2254 1.8645 0.0000 C 0 0 -2.5132 2.2794 0.0000 C 0 0 -2.5163 3.1053 0.0000 C 0 0 -3.2376 3.5145 0.0000 C 0 0 -3.9468 3.0972 0.0000 C 0 0 -1.7972 1.8696 0.0000 F 0 0 4 8 1 0 15 16 2 0 15 17 1 0 7 18 1 0 8 9 1 0 18 19 2 0 4 5 1 0 19 20 1 0 9 10 2 0 20 21 2 0 2 3 1 0 21 22 1 0 10 11 1 0 22 23 2 0 23 18 1 0 5 6 2 0 22 24 1 0 11 12 2 0 21 25 1 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 1 0 1 2 2 0 27 28 2 0 13 14 2 0 28 29 1 0 14 9 1 0 29 30 2 0 6 7 1 0 30 31 1 0 13 15 1 0 31 32 2 0 32 27 1 0 3 4 2 0 29 33 1 0 M CHG 2 15 1 17 -1 M END > 5.9193735130782 > 5.61600521055827 $$$$ 11280715232D 1 1.00000 0.00000 0 23 24 0 0 0 999 V2000 -1.2708 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 -1.6792 0.0000 N 0 0 0 0 0 0 0 0 0 2.3042 0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5500 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5500 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5500 -2.5167 0.0000 S 0 0 0 0 0 0 0 0 0 -2.6958 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6958 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5500 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6958 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2625 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2625 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5500 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2 10 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 9 3 0 0 0 6 8 3 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 1 2 0 0 0 12 7 2 0 0 0 13 1 1 0 0 0 14 13 1 0 0 0 15 3 1 0 0 0 16 4 1 0 0 0 17 14 1 0 0 0 18 16 1 0 0 0 19 17 2 0 0 0 20 17 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 21 1 0 0 0 4 12 1 0 0 0 23 22 2 0 0 0 M END > 5.60205999132796 > 5.60205999132796 $$$$ 11280715212D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 2.5292 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 2.5292 -0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 4.0667 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -0.9125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7667 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2875 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5250 -1.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0.2417 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 3.2917 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0583 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2875 -2.6792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8208 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0.2417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 5.5875 -0.4667 0.0000 Br 0 0 0 0 0 0 0 0 0 4.0542 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 3.2917 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5833 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 11 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 3 0 0 0 8 2 1 0 0 0 9 12 1 0 0 0 10 2 2 0 0 0 11 3 1 0 0 0 12 13 1 0 0 0 13 10 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 14 2 0 0 0 17 9 2 0 0 0 18 15 2 0 0 0 19 8 2 0 0 0 20 16 1 0 0 0 21 13 2 0 0 0 22 20 1 0 0 0 23 24 2 0 0 0 24 14 1 0 0 0 25 18 1 0 0 0 26 23 1 0 0 0 8 4 1 0 0 0 19 21 1 0 0 0 20 26 2 0 0 0 M END > 5.79048498545737 > 5.34678748622466 $$$$ SciTegic01161211233D 43 49 0 0 0 0 999 V2000 10.9944 -17.9125 0.0000 N 0 0 10.9932 -18.7398 0.0000 C 0 0 11.7081 -19.1527 0.0000 N 0 0 11.7063 -17.4997 0.0000 C 0 0 12.4216 -17.9088 0.0000 C 0 0 12.4265 -18.7399 0.0000 C 0 0 13.2184 -18.9921 0.0000 N 0 0 13.7030 -18.3168 0.0000 N 0 0 13.2105 -17.6475 0.0000 C 0 0 11.7038 -16.6747 0.0000 N 0 0 13.4587 -16.8658 0.0000 C 0 0 14.2660 -16.6906 0.0000 C 0 0 13.1510 -15.4744 0.0000 C 0 0 12.9043 -16.2594 0.0000 C 0 0 13.4757 -19.7729 0.0000 C 0 0 2 0 0 0 12.9251 -20.3886 0.0000 C 0 0 13.1816 -21.1689 0.0000 C 0 0 13.9890 -21.3400 0.0000 C 0 0 2 0 0 0 14.5396 -20.7243 0.0000 C 0 0 14.2827 -19.9375 0.0000 C 0 0 14.2448 -22.1186 0.0000 N 0 0 13.6919 -22.7322 0.0000 C 0 0 13.9455 -23.5135 0.0000 C 0 0 14.7522 -23.6876 0.0000 N 0 0 15.3051 -23.0740 0.0000 C 0 0 15.0512 -22.2863 0.0000 C 0 0 13.9605 -15.2946 0.0000 C 0 0 14.5111 -15.9044 0.0000 C 0 0 15.2612 -15.5692 0.0000 N 0 0 15.1742 -14.7522 0.0000 C 0 0 14.3704 -14.5826 0.0000 N 0 0 15.7865 -14.1993 0.0000 C 0 0 16.5715 -14.4531 0.0000 C 0 0 16.7404 -15.2586 0.0000 C 0 0 17.5245 -15.5125 0.0000 C 0 0 18.1378 -14.9594 0.0000 C 0 0 17.9616 -14.1490 0.0000 C 0 0 17.1777 -13.8989 0.0000 C 0 0 17.0010 -13.0930 0.0000 O 0 0 17.6105 -12.5370 0.0000 C 0 0 15.0058 -24.4727 0.0000 C 0 0 14.4527 -25.0848 0.0000 C 0 0 15.8125 -24.6456 0.0000 O 0 0 19 20 1 0 15 7 1 6 21 22 1 0 4 1 1 0 4 10 1 0 5 6 1 0 11 12 2 0 12 28 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 18 21 1 1 27 28 2 0 2 3 1 0 27 13 1 0 3 6 2 0 13 14 2 0 14 11 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 27 1 0 9 11 1 0 30 32 1 0 15 16 1 0 32 33 1 0 1 2 2 0 33 34 2 0 5 4 2 0 34 35 1 0 6 7 1 0 35 36 2 0 7 8 1 0 36 37 1 0 8 9 2 0 37 38 2 0 38 33 1 0 9 5 1 0 38 39 1 0 15 20 1 0 39 40 1 0 16 17 1 0 24 41 1 0 17 18 1 0 41 42 1 0 18 19 1 0 41 43 2 0 M END > 6.12959609472097 > 7.22914798835786 $$$$ CDK 9/16/09,10:0 35 39 0 0 0 0 0 0 0 0999 V2000 -0.3499 -15.0151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -15.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 -16.2556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -14.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -13.7773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -13.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -12.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -12.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -12.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 -13.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -13.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -12.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -12.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -12.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 -11.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 -10.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -11.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 -12.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 -12.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 -12.5843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -13.7992 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 -15.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -15.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -16.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -15.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -14.7538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 -15.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 -16.0856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -15.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -15.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -14.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -16.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 -15.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5397 -16.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 -16.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 M END > 8.22184874961636 > 7.16749108729376 $$$$ SciTegic01161211253D 26 29 0 0 0 0 999 V2000 14.3152 0.2334 0.0000 N 0 0 14.3141 -0.5940 0.0000 C 0 0 15.0289 -1.0069 0.0000 N 0 0 15.0271 0.6461 0.0000 C 0 0 15.7425 0.2370 0.0000 C 0 0 15.7427 -0.5894 0.0000 C 0 0 16.5288 -0.8446 0.0000 N 0 0 17.0145 -0.1758 0.0000 C 0 0 16.5284 0.4926 0.0000 N 0 0 15.0246 1.4711 0.0000 N 0 0 14.3089 1.8815 0.0000 C 0 0 14.3098 2.7058 0.0000 C 0 0 13.5950 3.1160 0.0000 C 0 0 12.8807 2.7014 0.0000 C 0 0 12.8859 1.8721 0.0000 C 0 0 13.6013 1.4655 0.0000 C 0 0 13.6006 -1.0076 0.0000 N 0 0 12.8866 -0.5923 0.0000 C 0 0 12.1739 -1.0007 0.0000 C 0 0 12.1690 -1.8261 0.0000 O 0 0 12.8830 -2.2413 0.0000 C 0 0 13.6019 -1.8313 0.0000 C 0 0 12.1645 3.1108 0.0000 S 0 0 11.4518 2.6952 0.0000 N 0 0 11.5750 3.7000 0.0000 O 0 0 12.5708 3.8292 0.0000 O 0 0 2 3 1 0 12 13 1 0 3 6 2 0 13 14 2 0 1 2 2 0 14 15 1 0 5 4 2 0 15 16 2 0 16 11 1 0 17 18 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 4 1 1 0 4 10 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 2 17 1 0 5 6 1 0 14 23 1 0 10 11 1 0 23 24 1 0 23 25 2 0 11 12 2 0 23 26 2 0 M END > 5 > 5 $$$$ 11280715422D 1 1.00000 0.00000 0 38 41 0 0 0 999 V2000 -0.8458 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1333 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4208 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.5917 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5625 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1208 -2.0125 0.0000 N 0 0 0 0 0 0 0 0 0 -5.1458 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5625 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2833 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1333 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 1.3042 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2833 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9958 -0.3542 0.0000 N 0 0 0 0 0 0 0 0 0 2.0167 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7083 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4208 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1458 -1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 1.2792 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2.7375 0.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 -5.8583 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0.5667 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 4.2000 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7208 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.1375 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 19 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 9 4 2 0 0 0 10 6 1 0 0 0 11 2 1 0 0 0 12 5 1 0 0 0 13 12 3 0 0 0 14 10 2 0 0 0 15 10 1 0 0 0 16 17 1 0 0 0 17 20 2 0 0 0 18 7 2 0 0 0 19 15 1 0 0 0 20 11 1 0 0 0 21 25 1 0 0 0 22 21 1 0 0 0 23 3 2 0 0 0 24 8 2 0 0 0 25 28 2 0 0 0 26 16 1 0 0 0 27 8 1 0 0 0 28 20 1 0 0 0 29 22 1 0 0 0 30 14 1 0 0 0 31 29 1 0 0 0 32 30 1 0 0 0 33 31 2 0 0 0 34 31 1 0 0 0 35 32 1 0 0 0 36 33 1 0 0 0 37 34 2 0 0 0 38 37 1 0 0 0 14 9 1 0 0 0 18 5 1 0 0 0 21 16 2 0 0 0 38 36 2 0 0 0 M END > 5.92408823851722 > 5.42239332263746 $$$$ 05080814032D 1 1.00000 0.00000 0 32 36 0 0 0 999 V2000 6.6709 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 6.6086 -1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 6.1546 -2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 7.4056 -2.1411 0.0000 C 0 0 0 0 0 0 0 0 0 7.4428 -2.9679 0.0000 N 0 0 3 0 0 0 0 0 0 8.1762 -3.3473 0.0000 N 0 0 0 0 0 0 0 0 0 8.8728 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 8.8316 -2.0714 0.0000 N 0 0 0 0 0 0 0 0 0 8.0977 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 6.3173 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 8.0570 -0.8717 0.0000 N 0 0 0 0 0 0 0 0 0 8.7504 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 9.4851 -0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 9.3986 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 8.7089 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 10.1392 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 10.1747 -0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 10.9670 -0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 11.4212 0.1089 0.0000 N 0 0 0 0 0 0 0 0 0 10.9096 0.7526 0.0000 N 0 0 3 0 0 0 0 0 0 11.1304 1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 11.9293 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 12.5057 1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 13.3038 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 13.5254 2.1653 0.0000 C 0 0 0 0 0 0 0 0 0 12.9425 2.7553 0.0000 C 0 0 0 0 0 0 0 0 0 12.1465 2.5465 0.0000 C 0 0 0 0 0 0 0 0 0 13.8815 0.7807 0.0000 F 0 0 0 0 0 0 0 0 0 5.5032 -1.0171 0.0000 O 0 0 0 0 0 0 0 0 0 4.9804 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 4.1662 -1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 3.6434 -2.1597 0.0000 N 0 0 0 0 0 0 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 M END > 7.04575749056067 > 7.04575749056067 $$$$ CDK 9/16/09,9:49 29 32 0 0 0 0 0 0 0 0999 V2000 -1.0441 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 -1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 -1.5891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 -2.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 0.5092 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 0.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -1.0521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -1.0538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 0.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 1.4272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 2.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 28 29 1 0 0 0 0 M END > 8.09691001300806 > 7.92081875395237 $$$$ SciTegic01091215432D 20 21 0 0 0 0 999 V2000 -0.4934 -0.2019 0.0000 C 0 0 -1.2078 0.2106 0.0000 C 0 0 -0.4934 -1.0269 0.0000 O 0 0 0.2211 0.2106 0.0000 N 0 0 0.9356 -0.2019 0.0000 S 0 0 1.6526 0.2063 0.0000 C 0 0 1.6576 1.0312 0.0000 C 0 0 2.3746 1.4394 0.0000 C 0 0 3.0865 1.0225 0.0000 C 0 0 3.0815 0.1975 0.0000 C 0 0 2.3645 -0.2106 0.0000 C 0 0 -1.9223 -0.2019 0.0000 C 0 0 -2.6368 0.2106 0.0000 C 0 0 -3.3513 -0.2019 0.0000 C 0 0 -3.3513 -1.0269 0.0000 C 0 0 -2.6368 -1.4394 0.0000 C 0 0 -1.9223 -1.0269 0.0000 C 0 0 -4.0657 -1.4394 0.0000 F 0 0 1.2209 -0.9759 0.0000 O 0 0 0.5900 -0.9510 0.0000 O 0 0 1 2 1 0 1 3 2 0 1 4 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 2 0 5 6 1 0 4 5 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 2 0 15 18 1 0 2 12 1 0 5 19 2 0 5 20 2 0 M END > 5.17134010346468 > 5.07520400420209 $$$$ SciTegic01161211212D 41 47 0 0 0 0 999 V2000 6.1457 -4.0917 0.0000 N 0 0 5.4306 -3.6792 0.0000 C 0 0 4.7159 -4.0921 0.0000 O 0 0 5.4305 -2.8537 0.0000 C 0 0 6.1454 -2.4407 0.0000 C 0 0 6.8590 -2.8544 0.0000 C 0 0 7.5733 -2.4422 0.0000 C 0 0 7.5735 -1.6157 0.0000 C 0 0 6.8535 -1.2033 0.0000 C 0 0 6.1421 -1.6180 0.0000 C 0 0 5.4017 -5.2708 0.0000 C 0 0 5.3757 -6.0982 0.0000 C 0 0 6.0782 -6.5326 0.0000 C 0 0 6.8072 -6.1408 0.0000 C 0 0 6.8293 -5.3100 0.0000 C 0 0 6.1261 -4.8794 0.0000 C 0 0 7.5106 -6.5712 0.0000 C 0 0 7.5292 -7.3973 0.0000 C 0 0 8.2894 -6.2982 0.0000 N 0 0 8.7901 -6.9545 0.0000 C 0 0 8.3228 -7.6329 0.0000 N 0 0 8.8235 -8.2870 0.0000 C 0 0 9.6004 -8.0129 0.0000 C 0 0 9.5797 -7.1894 0.0000 S 0 0 6.8234 -7.8224 0.0000 C 0 0 6.1011 -7.4207 0.0000 C 0 0 5.3940 -7.8453 0.0000 C 0 0 6.8393 -8.6444 0.0000 N 0 0 6.1352 -9.0714 0.0000 C 0 0 5.4043 -8.6723 0.0000 N 0 0 6.1542 -9.8963 0.0000 N 0 0 5.4467 -10.3221 0.0000 C 0 0 4.7293 -9.9195 0.0000 C 0 0 4.0224 -10.3444 0.0000 C 0 0 5.4679 -11.1432 0.0000 C 0 0 4.7664 -11.5712 0.0000 C 0 0 4.0411 -11.1696 0.0000 C 0 0 3.3345 -11.5946 0.0000 C 0 0 3.3471 -12.4230 0.0000 N 0 0 4.0725 -12.8246 0.0000 C 0 0 4.7852 -12.3978 0.0000 C 0 0 9 10 2 0 10 5 1 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 29 30 1 0 20 19 2 0 19 17 1 0 14 17 1 0 20 21 1 0 14 15 1 0 12 13 1 0 29 31 1 0 15 16 2 0 31 32 1 0 16 11 1 0 32 33 2 0 17 18 2 0 33 34 1 0 34 37 2 0 21 22 1 0 36 35 2 0 35 32 1 0 22 23 2 0 23 24 1 0 24 20 1 0 11 12 2 0 13 14 2 0 25 26 2 0 36 37 1 0 26 27 1 0 27 30 2 0 18 21 1 0 29 28 2 0 28 25 1 0 18 25 1 0 36 41 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 16 1 1 0 M END > 6 > 7.25963731050576 $$$$ SciTegic01161211242D 39 44 0 0 0 0 999 V2000 -0.7340 -20.2244 0.0000 N 0 0 -0.0426 -19.7820 0.0000 C 0 0 -0.0827 -18.9580 0.0000 N 0 0 -0.8140 -18.5763 0.0000 C 0 0 -1.4650 -19.8511 0.0000 C 0 0 -1.5052 -19.0225 0.0000 C 0 0 -2.3057 -18.8046 0.0000 C 0 0 -2.7603 -19.4986 0.0000 C 0 0 -2.2406 -20.1453 0.0000 N 0 0 -0.8521 -17.7522 0.0000 N 0 0 -0.1574 -17.3072 0.0000 C 0 0 0.5734 -17.6887 0.0000 C 0 0 0.4922 -16.0407 0.0000 C 0 0 -0.1990 -16.4872 0.0000 C 0 0 1.2300 -16.4194 0.0000 C 0 0 1.2673 -17.2426 0.0000 C 0 0 2.0617 -17.4616 0.0000 C 0 0 2.5155 -16.7736 0.0000 N 0 0 2.0014 -16.1296 0.0000 N 0 0 2.2205 -15.3343 0.0000 C 0 0 3.0189 -15.1264 0.0000 C 0 0 3.5985 -15.7174 0.0000 C 0 0 4.3962 -15.5100 0.0000 C 0 0 4.6160 -14.7139 0.0000 C 0 0 4.0319 -14.1253 0.0000 C 0 0 3.2364 -14.3357 0.0000 C 0 0 -3.5843 -19.5386 0.0000 N 0 0 -3.9617 -20.2723 0.0000 C 0 0 -4.7857 -20.3123 0.0000 O 0 0 -3.5150 -20.9659 0.0000 O 0 0 -2.5983 -18.0332 0.0000 C 0 0 -2.0766 -17.3941 0.0000 C 0 0 -5.1631 -21.0459 0.0000 C 0 0 2 0 0 0 -5.9880 -21.0846 0.0000 C 0 0 -6.3678 -21.8141 0.0000 C 0 0 -5.9223 -22.5103 0.0000 C 0 0 2 0 0 0 -5.0972 -22.4723 0.0000 C 0 0 -4.7153 -21.7380 0.0000 C 0 0 -6.3059 -23.2425 0.0000 N 0 0 17 18 2 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 33 29 1 1 33 34 1 0 1 2 2 0 2 3 1 0 6 7 2 0 7 8 1 0 8 9 2 0 33 38 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 16 17 1 0 36 39 1 6 M END > 7.63827216398241 > 7.74472749489669 $$$$ SciTegic06011109532D 33 36 0 0 0 0 999 V2000 -2.3346 -23.2046 0.0000 C 0 0 -3.0355 -23.6338 0.0000 N 0 0 -3.7539 -23.2379 0.0000 C 0 0 -4.4528 -23.6637 0.0000 C 0 0 -4.4357 -24.4859 0.0000 O 0 0 -3.7134 -24.8804 0.0000 C 0 0 -3.0085 -24.4528 0.0000 C 0 0 -0.1943 -24.4385 0.0000 C 0 0 -0.1936 -25.2665 0.0000 C 0 0 0.5232 -25.6758 0.0000 N 0 0 1.2398 -25.2627 0.0000 C 0 0 1.2350 -24.4316 0.0000 N 0 0 0.5177 -24.0217 0.0000 C 0 0 0.5133 -23.1957 0.0000 N 0 0 1.2270 -22.7809 0.0000 C 0 0 1.9406 -23.1915 0.0000 C 0 0 2.6539 -22.7774 0.0000 C 0 0 2.6500 -21.9505 0.0000 C 0 0 1.9268 -21.5394 0.0000 C 0 0 1.2165 -21.9599 0.0000 C 0 0 3.3718 -23.1850 0.0000 Cl 0 0 3.3632 -21.5307 0.0000 O 0 0 4.0819 -21.9411 0.0000 C 0 0 4.7909 -21.5212 0.0000 C 0 0 5.5077 -21.9343 0.0000 C 0 0 6.2204 -21.5152 0.0000 C 0 0 6.2154 -20.6881 0.0000 C 0 0 5.4917 -20.2822 0.0000 C 0 0 4.7819 -20.6995 0.0000 C 0 0 6.9388 -21.9258 0.0000 F 0 0 -0.9042 -25.6794 0.0000 C 0 0 -0.9075 -24.0300 0.0000 C 0 0 -1.6231 -23.6161 0.0000 C 0 0 16 17 1 0 8 9 2 0 17 18 2 0 1 2 1 0 18 19 1 0 9 10 1 0 19 20 2 0 20 15 1 0 2 7 1 0 17 21 1 0 10 11 2 0 18 22 1 0 3 4 1 0 22 23 1 0 11 12 1 0 23 24 1 0 4 5 1 0 24 25 2 0 12 13 2 0 25 26 1 0 13 8 1 0 26 27 2 0 5 6 1 0 27 28 1 0 13 14 1 0 28 29 2 0 29 24 1 0 6 7 1 0 26 30 1 0 14 15 1 0 9 31 1 0 2 3 1 0 8 32 1 0 15 16 2 0 32 33 3 0 33 1 1 0 M END > 5.3840499483436 > 5.26921772433361 $$$$ 11280715132D 1 1.00000 0.00000 0 29 31 0 0 0 999 V2000 2.3917 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9125 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 2.3792 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2083 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2.3917 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0.3125 -1.8792 0.0000 N 0 0 0 0 0 0 0 0 0 2.9125 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8375 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7250 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2500 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2083 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 1.3542 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.9417 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8375 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2958 -2.1750 0.0000 N 0 0 3 0 0 0 0 0 0 4.4542 -1.2750 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.7708 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2.9000 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 3.9417 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8125 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7708 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3333 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7833 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 9 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 14 13 2 0 0 0 15 12 2 0 0 0 16 5 2 0 0 0 17 6 2 0 0 0 18 15 1 0 0 0 19 11 2 0 0 0 20 22 1 0 0 0 21 18 1 0 0 0 22 14 1 0 0 0 23 24 2 0 0 0 24 12 1 0 0 0 25 23 1 0 0 0 26 20 1 0 0 0 27 20 1 0 0 0 28 26 1 0 0 0 29 27 1 0 0 0 8 6 1 0 0 0 19 17 1 0 0 0 25 18 2 0 0 0 M END > 7.13667713987954 > 5.93404701968613 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 -4.4889 -5.8750 0.0000 C 0 0 -4.4901 -6.7023 0.0000 C 0 0 -3.7753 -7.1152 0.0000 C 0 0 -3.0588 -6.7019 0.0000 C 0 0 -3.0617 -5.8713 0.0000 C 0 0 -3.7771 -5.4622 0.0000 C 0 0 -2.3473 -7.1158 0.0000 C 0 0 -2.3750 -7.9407 0.0000 N 0 0 -1.5993 -8.2215 0.0000 N 0 0 -1.0925 -7.5704 0.0000 C 0 0 -1.5552 -6.8874 0.0000 C 0 0 -0.2690 -7.5961 0.0000 C 0 0 0.1191 -8.3254 0.0000 C 0 0 0.9428 -8.3530 0.0000 C 0 0 1.3795 -7.6520 0.0000 C 0 0 0.9865 -6.9218 0.0000 C 0 0 0.1640 -6.8978 0.0000 C 0 0 -1.3752 -9.0156 0.0000 C 0 0 -1.8819 -9.6667 0.0000 N 0 0 -1.4193 -10.3498 0.0000 C 0 0 -0.6267 -10.1209 0.0000 C 0 0 -0.5995 -9.2964 0.0000 S 0 0 -1.7001 -11.1255 0.0000 O 0 0 -5.2035 -5.4626 0.0000 C 0 0 2.2041 -7.6781 0.0000 Br 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 6.61978875828839 > 5.97061622231479 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 1 0 999 V2000 9.8563 -27.2110 0.0000 C 0 0 0 0 0 0 0 0 0 9.7939 -25.8751 0.0000 C 0 0 0 0 0 0 0 0 0 9.3400 -26.5657 0.0000 C 0 0 0 0 0 0 0 0 0 10.5911 -26.0936 0.0000 C 0 0 0 0 0 0 0 0 0 10.6283 -26.9204 0.0000 N 0 0 3 0 0 0 0 0 0 11.3616 -27.2998 0.0000 N 0 0 0 0 0 0 0 0 0 12.0583 -26.8535 0.0000 C 0 0 0 0 0 0 0 0 0 12.0169 -26.0239 0.0000 N 0 0 0 0 0 0 0 0 0 11.2832 -25.6482 0.0000 C 0 0 0 0 0 0 0 0 0 9.5027 -25.1033 0.0000 C 0 0 0 0 0 0 0 0 0 11.2425 -24.8242 0.0000 N 0 0 0 0 0 0 0 0 0 8.6887 -24.9695 0.0000 O 0 0 0 0 0 0 0 0 0 8.1658 -25.6077 0.0000 C 0 0 0 0 0 0 0 0 0 7.3517 -25.4741 0.0000 C 0 0 1 0 0 0 0 0 0 7.0635 -24.7047 0.0000 O 0 0 0 0 0 0 0 0 0 6.2534 -24.5698 0.0000 C 0 0 0 0 0 0 0 0 0 5.7270 -25.2055 0.0000 C 0 0 0 0 0 0 0 0 0 6.0168 -25.9790 0.0000 N 0 0 0 0 0 0 0 0 0 6.8329 -26.1167 0.0000 C 0 0 0 0 0 0 0 0 0 11.9357 -24.3771 0.0000 C 0 0 0 0 0 0 0 0 0 12.6667 -24.7562 0.0000 C 0 0 0 0 0 0 0 0 0 12.5803 -23.1084 0.0000 C 0 0 0 0 0 0 0 0 0 11.8905 -23.5571 0.0000 C 0 0 0 0 0 0 0 0 0 13.3192 -23.4847 0.0000 C 0 0 0 0 0 0 0 0 0 13.3635 -24.3057 0.0000 C 0 0 0 0 0 0 0 0 0 14.1581 -24.5173 0.0000 C 0 0 0 0 0 0 0 0 0 14.6048 -23.8271 0.0000 N 0 0 0 0 0 0 0 0 0 14.0864 -23.1891 0.0000 N 0 0 3 0 0 0 0 0 0 14.2985 -22.3918 0.0000 C 0 0 2 0 0 0 0 0 0 15.0952 -22.1770 0.0000 C 0 0 0 0 0 0 0 0 0 15.6750 -22.7618 0.0000 C 0 0 0 0 0 0 0 0 0 16.4708 -22.5475 0.0000 C 0 0 0 0 0 0 0 0 0 16.6838 -21.7496 0.0000 C 0 0 0 0 0 0 0 0 0 16.0946 -21.1659 0.0000 C 0 0 0 0 0 0 0 0 0 15.3009 -21.3833 0.0000 C 0 0 0 0 0 0 0 0 0 13.7143 -21.8093 0.0000 C 0 0 0 0 0 0 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 9 4 1 0 0 0 11 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 2 10 1 0 0 0 24 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 23 20 1 0 0 0 24 25 2 0 0 0 9 11 1 0 0 0 4 2 2 0 0 0 10 12 1 0 0 0 5 6 1 0 0 0 12 13 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 24 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 14 13 1 6 0 0 29 30 1 0 0 0 14 15 1 0 0 0 30 31 2 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 3 1 2 0 0 0 32 33 2 0 0 0 7 8 1 0 0 0 33 34 1 0 0 0 1 5 1 0 0 0 34 35 2 0 0 0 35 30 1 0 0 0 8 9 2 0 0 0 29 36 1 1 0 0 M END > 6.16115090926275 > 6.07058107428571 $$$$ SciTegic01161211253D 26 28 0 0 0 0 999 V2000 -2.9180 -6.3128 0.0000 C 0 0 -3.3061 -7.0414 0.0000 C 0 0 -2.8685 -7.7432 0.0000 C 0 0 -2.0386 -7.7120 0.0000 C 0 0 -2.0910 -6.2857 0.0000 C 0 0 -1.6565 -6.9837 0.0000 C 0 0 -0.8367 -6.9554 0.0000 C 0 0 -0.4504 -6.2299 0.0000 C 0 0 -0.8900 -5.5314 0.0000 C 0 0 -1.7083 -5.5631 0.0000 C 0 0 0.3743 -6.2521 0.0000 C 0 0 0.8058 -5.5490 0.0000 C 0 0 1.6305 -5.5711 0.0000 C 0 0 2.0237 -6.2964 0.0000 O 0 0 2.0621 -4.8680 0.0000 O 0 0 2.8868 -4.8902 0.0000 C 0 0 3.2799 -5.6154 0.0000 C 0 0 4.1046 -5.6376 0.0000 N 0 0 4.5716 -6.3174 0.0000 C 0 0 5.3628 -6.0836 0.0000 C 0 0 5.3849 -5.2589 0.0000 N 0 0 4.6074 -4.9829 0.0000 C 0 0 4.2958 -7.0949 0.0000 N 0 3 3.4877 -7.2498 0.0000 O 0 5 4.8345 -7.7274 0.0000 O 0 0 4.3736 -4.1917 0.0000 C 0 0 12 13 1 0 2 3 2 0 13 14 2 0 6 7 1 0 13 15 1 0 15 16 1 0 7 8 2 0 16 17 1 0 3 4 1 0 17 18 1 0 21 22 2 0 8 9 1 0 19 20 2 0 4 6 2 0 9 10 2 0 10 5 1 0 18 19 1 0 20 21 1 0 22 18 1 0 1 2 1 0 19 23 1 0 5 1 2 0 11 12 2 0 23 24 1 0 23 25 2 0 5 6 1 0 22 26 1 0 11 8 1 0 M CHG 2 23 1 24 -1 M END > 5.23957751657679 > 5.03432802877989 $$$$ 02060813472D 1 1.00000 0.00000 0 35 40 0 0 0 999 V2000 -1.0922 -29.5858 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0922 -28.2519 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5792 -28.9189 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3483 -27.4662 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3107 -28.5080 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3107 -29.3297 0.0000 N 0 0 3 0 0 0 0 0 0 0.4066 -29.7448 0.0000 N 0 0 0 0 0 0 0 0 0 1.1196 -29.3297 0.0000 C 0 0 0 0 0 0 0 0 0 1.1196 -28.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0.4066 -28.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0.4066 -27.2712 0.0000 N 0 0 0 0 0 0 0 0 0 1.1196 -26.8562 0.0000 C 0 0 0 0 0 0 0 0 0 1.8327 -27.2712 0.0000 C 0 0 0 0 0 0 0 0 0 1.8327 -25.6194 0.0000 C 0 0 0 0 0 0 0 0 0 1.1196 -26.0344 0.0000 C 0 0 0 0 0 0 0 0 0 2.5457 -26.0344 0.0000 C 0 0 0 0 0 0 0 0 0 2.5457 -26.8562 0.0000 C 0 0 0 0 0 0 0 0 0 3.3315 -27.1123 0.0000 C 0 0 0 0 0 0 0 0 0 3.8142 -26.4453 0.0000 N 0 0 0 0 0 0 0 0 0 3.3315 -25.7784 0.0000 N 0 0 3 0 0 0 0 0 0 3.5834 -24.9926 0.0000 C 0 0 0 0 0 0 0 0 0 4.3980 -24.8643 0.0000 C 0 0 0 0 0 0 0 0 0 4.9202 -25.5039 0.0000 C 0 0 0 0 0 0 0 0 0 5.7349 -25.3755 0.0000 C 0 0 0 0 0 0 0 0 0 6.0275 -24.6075 0.0000 C 0 0 0 0 0 0 0 0 0 5.5096 -23.9677 0.0000 C 0 0 0 0 0 0 0 0 0 4.6949 -24.0961 0.0000 C 0 0 0 0 0 0 0 0 0 6.2528 -26.0153 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1553 -27.2945 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4092 -26.5109 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2122 -26.3380 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7678 -26.9484 0.0000 C 0 0 3 0 0 0 0 0 0 -3.5146 -27.7347 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7058 -27.9105 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5710 -26.7744 0.0000 O 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 5 2 2 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 2 4 1 0 0 0 32 35 1 0 0 0 M END > 7.16749108729376 > 7.20065945054642 $$$$ 02060813472D 1 1.00000 0.00000 0 36 41 0 0 0 999 V2000 -1.4699 -25.4812 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4699 -24.1473 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9569 -24.8143 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7260 -23.3615 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6883 -24.4034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6883 -25.2251 0.0000 N 0 0 3 0 0 0 0 0 0 0.0289 -25.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0.7420 -25.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0.7420 -24.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0.0289 -23.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0.0289 -23.1666 0.0000 N 0 0 0 0 0 0 0 0 0 0.7420 -22.7515 0.0000 C 0 0 0 0 0 0 0 0 0 1.4550 -23.1666 0.0000 C 0 0 0 0 0 0 0 0 0 1.4550 -21.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0.7419 -21.9297 0.0000 C 0 0 0 0 0 0 0 0 0 2.1680 -21.9297 0.0000 C 0 0 0 0 0 0 0 0 0 2.1680 -22.7515 0.0000 C 0 0 0 0 0 0 0 0 0 2.9537 -23.0076 0.0000 C 0 0 0 0 0 0 0 0 0 3.4365 -22.3406 0.0000 N 0 0 0 0 0 0 0 0 0 2.9537 -21.6737 0.0000 N 0 0 3 0 0 0 0 0 0 3.2056 -20.8880 0.0000 C 0 0 0 0 0 0 0 0 0 4.0204 -20.7596 0.0000 C 0 0 0 0 0 0 0 0 0 4.5425 -21.3993 0.0000 C 0 0 0 0 0 0 0 0 0 5.3573 -21.2709 0.0000 C 0 0 0 0 0 0 0 0 0 5.6499 -20.5029 0.0000 C 0 0 0 0 0 0 0 0 0 5.1319 -19.8631 0.0000 C 0 0 0 0 0 0 0 0 0 4.3172 -19.9915 0.0000 C 0 0 0 0 0 0 0 0 0 5.8752 -21.9107 0.0000 F 0 0 0 0 0 0 0 0 0 -2.5330 -23.1898 0.0000 N 0 0 3 0 0 0 0 0 0 -3.0380 -23.8439 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8648 -23.8578 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7315 -22.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3918 -23.2245 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4822 -22.0459 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2192 -22.4189 0.0000 N 0 0 3 0 0 0 0 0 0 -4.8701 -21.9173 0.0000 C 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 30 31 1 0 0 0 5 2 2 0 0 0 29 32 1 0 0 0 2 3 1 0 0 0 31 33 1 0 0 0 3 1 2 0 0 0 32 34 1 0 0 0 2 4 1 0 0 0 33 35 1 0 0 0 34 35 1 0 0 0 5 6 1 0 0 0 35 36 1 0 0 0 M END > 6.88605664769316 > 6.92081875395237 $$$$ CDK 9/16/09,10:2 40 43 0 0 0 0 0 0 0 0999 V2000 11.7731 -18.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7719 -19.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4848 -19.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4828 -18.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2010 -18.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2021 -19.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9180 -19.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6334 -19.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6283 -18.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9119 -18.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9071 -17.3053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6193 -16.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3315 -17.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0433 -16.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0391 -16.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3172 -15.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6085 -16.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7598 -17.2939 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.7506 -15.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4680 -16.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1796 -15.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8938 -16.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6049 -15.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5996 -14.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8772 -14.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1690 -14.8117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3354 -18.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0472 -17.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0583 -18.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0568 -19.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0556 -20.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3406 -21.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3442 -18.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6294 -18.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3449 -19.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9153 -18.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2004 -18.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 -18.5525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7715 -18.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 -19.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 19 1 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 27 28 3 0 0 0 0 9 27 1 0 0 0 0 3 6 2 0 0 0 0 1 29 1 0 0 0 0 13 14 1 0 0 0 0 2 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 14 15 2 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 29 33 1 0 0 0 0 15 16 1 0 0 0 0 33 34 1 0 0 0 0 7 8 2 0 0 0 0 33 35 2 0 0 0 0 16 17 2 0 0 0 0 34 36 2 0 0 0 0 17 12 1 0 0 0 0 36 37 1 0 0 0 0 5 4 2 0 0 0 0 37 38 1 0 0 0 0 14 18 1 0 0 0 0 38 39 1 0 0 0 0 8 9 1 0 0 0 0 38 40 1 0 0 0 0 M END > 10.0969100130081 > 9 $$$$ 11280715472D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 4.6417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 5.3625 -3.8625 0.0000 N 0 0 0 0 0 0 0 0 0 4.6417 -2.6292 0.0000 N 0 0 0 0 0 0 0 0 0 1.0667 -1.3875 0.0000 N 0 0 3 0 0 0 0 0 0 6.7792 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -2.6292 0.0000 O 0 0 0 0 0 0 0 0 0 4.6542 -5.1042 0.0000 N 0 0 0 0 0 0 0 0 0 5.3667 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 6.7750 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 7.4875 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 9.1167 -1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 6.0542 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 -2.2167 0.0000 C 0 0 3 0 0 0 0 0 0 2.5000 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 8.9125 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 7.5750 -2.4167 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.3417 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 8.2000 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 9.9042 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 9.4875 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 10.4917 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 10.2792 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 9 3 1 0 0 0 10 11 2 0 0 0 11 4 1 0 0 0 12 5 1 0 0 0 13 17 1 0 0 0 14 2 1 0 0 0 15 13 1 0 0 0 16 23 1 0 0 0 17 25 2 0 0 0 18 9 1 0 0 0 19 18 1 0 0 0 20 18 1 0 0 0 21 20 1 0 0 0 22 19 1 0 0 0 23 26 1 0 0 0 24 7 1 0 0 0 25 12 1 0 0 0 26 15 1 0 0 0 27 3 1 0 0 0 28 6 1 0 0 0 29 31 1 0 0 0 30 16 2 0 0 0 31 14 2 0 0 0 32 23 2 0 0 0 33 34 2 0 0 0 34 32 1 0 0 0 14 10 1 0 0 0 27 29 2 0 0 0 7 13 2 0 0 0 22 6 1 0 0 0 30 33 1 0 0 0 M END > 6.85387196432176 > 8.69897000433602 $$$$ SciTegic01161211253D 32 34 0 0 0 0 999 V2000 1.6777 0.1084 0.0000 C 0 0 1.6766 -0.7190 0.0000 C 0 0 2.3914 -1.1319 0.0000 C 0 0 2.3896 0.5211 0.0000 C 0 0 3.1050 0.1120 0.0000 C 0 0 3.1057 -0.7148 0.0000 C 0 0 3.8210 -1.1258 0.0000 N 0 0 4.5361 -0.7110 0.0000 C 0 0 4.5313 0.1189 0.0000 N 0 0 3.8154 0.5262 0.0000 C 0 0 0.9632 0.5207 0.0000 O 0 0 3.8110 1.3511 0.0000 N 0 0 0.9618 -1.1309 0.0000 O 0 0 0.2476 -0.7179 0.0000 C 0 0 4.5233 1.7674 0.0000 C 0 0 5.2353 1.3553 0.0000 C 0 0 5.9471 1.7709 0.0000 C 0 0 5.9432 2.5968 0.0000 C 0 0 5.2215 3.0053 0.0000 C 0 0 4.5127 2.5873 0.0000 C 0 0 6.6549 3.0140 0.0000 F 0 0 6.6636 1.3619 0.0000 Cl 0 0 -0.4672 -1.1298 0.0000 C 0 0 -1.1813 -0.7167 0.0000 C 0 0 -1.8961 -1.1287 0.0000 C 0 0 -2.6102 -0.7156 0.0000 C 0 0 -3.3250 -1.1275 0.0000 C 0 0 0.9630 1.3457 0.0000 C 0 0 -4.0392 -0.7145 0.0000 C 0 0 -4.7540 -1.1264 0.0000 N 0 0 -4.0385 0.1105 0.0000 O 0 0 -5.4681 -0.7133 0.0000 O 0 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 18 21 1 0 10 5 1 0 17 22 1 0 14 23 1 0 1 11 1 0 23 24 1 0 2 3 1 0 24 25 1 0 10 12 1 0 25 26 1 0 5 6 1 0 26 27 1 0 2 13 1 0 11 28 1 0 3 6 2 0 27 29 1 0 13 14 1 0 29 30 1 0 6 7 1 0 29 31 2 0 12 15 1 0 30 32 1 0 M END > 8.15490195998574 > 7.14752000636314 $$$$ 11280715422D 1 1.00000 0.00000 0 42 45 0 0 0 999 V2000 -0.7000 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0833 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0.5500 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3250 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3250 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0833 0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5708 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 1.1667 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7917 0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 5.9542 0.3083 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1958 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 5.4167 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0.5542 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0.5417 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8208 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4458 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2.4625 1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1958 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 1.1500 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 4.8875 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4125 0.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.5292 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6875 -0.6250 0.0000 N 0 0 3 0 0 0 0 0 0 4.2167 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5833 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 3.6792 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0625 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5000 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 5.0375 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3125 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6875 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5833 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1958 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 18 3 0 0 0 15 10 1 0 0 0 16 17 1 0 0 0 17 20 2 0 0 0 18 27 1 0 0 0 19 7 2 0 0 0 20 9 1 0 0 0 21 26 1 0 0 0 22 15 1 0 0 0 23 22 2 0 0 0 24 21 1 0 0 0 25 15 2 0 0 0 26 29 2 0 0 0 27 32 1 0 0 0 28 16 1 0 0 0 29 20 1 0 0 0 30 24 1 0 0 0 31 35 1 0 0 0 32 34 2 0 0 0 33 12 1 0 0 0 34 30 1 0 0 0 35 23 1 0 0 0 36 38 2 0 0 0 37 36 1 0 0 0 38 34 1 0 0 0 39 31 1 0 0 0 40 31 1 0 0 0 41 33 1 0 0 0 42 41 1 0 0 0 12 8 1 0 0 0 19 4 1 0 0 0 21 16 2 0 0 0 37 27 2 0 0 0 M END > 6.70996538863748 > 6.79317412396815 $$$$ SciTegic01161211253D 32 34 0 0 0 0 999 V2000 14.0319 -16.8041 0.0000 C 0 0 14.0307 -17.6315 0.0000 C 0 0 14.7456 -18.0444 0.0000 C 0 0 14.7437 -16.3914 0.0000 C 0 0 15.4591 -16.8005 0.0000 C 0 0 15.4599 -17.6273 0.0000 C 0 0 16.1752 -18.0383 0.0000 N 0 0 16.8902 -17.6235 0.0000 C 0 0 16.8855 -16.7936 0.0000 N 0 0 16.1696 -16.3863 0.0000 C 0 0 13.3173 -16.3918 0.0000 S 0 0 16.1652 -15.5614 0.0000 N 0 0 16.8775 -15.1451 0.0000 C 0 0 17.5895 -15.5572 0.0000 C 0 0 18.3013 -15.1416 0.0000 C 0 0 18.2974 -14.3157 0.0000 C 0 0 17.5757 -13.9072 0.0000 C 0 0 16.8669 -14.3252 0.0000 C 0 0 12.6030 -16.8045 0.0000 C 0 0 11.8884 -16.3921 0.0000 C 0 0 11.1740 -16.8048 0.0000 C 0 0 10.4594 -16.3925 0.0000 C 0 0 9.7451 -16.8052 0.0000 C 0 0 19.0177 -15.5506 0.0000 Cl 0 0 9.0305 -16.3928 0.0000 C 0 0 19.0091 -13.8985 0.0000 F 0 0 8.3161 -16.8055 0.0000 C 0 0 7.6016 -16.3932 0.0000 N 0 0 8.3163 -17.6305 0.0000 O 0 0 6.8872 -16.8058 0.0000 O 0 0 13.3160 -18.0434 0.0000 O 0 0 12.6018 -17.6304 0.0000 C 0 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 18 13 1 0 8 9 1 0 11 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 15 24 1 0 2 3 1 0 23 25 1 0 10 12 1 0 16 26 1 0 5 6 1 0 25 27 1 0 12 13 1 0 27 28 1 0 3 6 2 0 27 29 2 0 13 14 2 0 28 30 1 0 6 7 1 0 2 31 1 0 14 15 1 0 31 32 1 0 M END > 8.70114692359029 > 7.61618463401957 $$$$ 11280715042D 1 1.00000 0.00000 0 27 28 0 0 0 999 V2000 -0.5000 1.6958 0.0000 N 0 3 0 0 0 0 0 0 0 0.2167 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5000 2.5208 0.0000 O 0 5 0 0 0 0 0 0 0 6.6417 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.7875 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2125 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 7.3625 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 3.0750 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 6.6417 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 3.7875 0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0.9292 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 8.0750 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 5.9292 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 5.2167 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 8.7875 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 9.5000 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 10.2042 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 9.5042 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 10.2167 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 20 1 0 0 0 5 2 2 0 0 0 6 9 1 0 0 0 7 1 2 0 0 0 8 4 1 0 0 0 9 13 1 0 0 0 10 4 2 0 0 0 11 6 2 0 0 0 12 5 1 0 0 0 13 17 1 0 0 0 14 8 1 0 0 0 15 12 2 0 0 0 16 12 1 0 0 0 17 16 2 0 0 0 18 15 1 0 0 0 19 14 1 0 0 0 20 22 1 0 0 0 21 6 1 0 0 0 22 21 1 0 0 0 23 19 2 0 0 0 24 19 1 0 0 0 25 24 2 0 0 0 26 23 1 0 0 0 27 25 1 0 0 0 18 13 2 0 0 0 26 27 2 0 0 0 M CHG 2 1 1 3 -1 M END > 5.31875876262441 > 5.31875876262441 $$$$ CDK 9/16/09,10:0 35 39 0 0 0 0 0 0 0 0999 V2000 11.9151 -16.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9138 -17.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6268 -17.4196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6248 -15.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6209 -14.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9045 -14.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9050 -13.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1894 -13.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4758 -13.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4824 -14.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1985 -14.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7590 -13.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0469 -13.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -13.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3299 -12.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -12.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -12.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -13.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -13.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 -13.7484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7714 -14.9632 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.3434 -16.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3440 -17.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1320 -17.2580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6184 -16.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1311 -15.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4457 -16.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9311 -17.2495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7156 -16.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7150 -16.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9302 -15.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3834 -17.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1368 -17.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8046 -17.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2225 -16.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 33 35 1 0 0 0 0 M END > 7.16749108729376 > 6.60906489289662 $$$$ SciTegic01161211232D 26 27 0 0 0 0 999 V2000 -4.9447 3.6050 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 N 0 0 2.6003 -3.7467 0.0000 C 0 0 2.6034 -5.2475 0.0000 C 0 0 3.9025 -5.9976 0.0000 C 0 0 3.9025 -7.4976 0.0000 C 0 0 2.6035 -8.2476 0.0000 C 0 0 2.6035 -9.4476 0.0000 F 0 0 1.3044 -7.4976 0.0000 C 0 0 1.3044 -5.9976 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9067 -3.0027 0.0000 C 0 0 -4.9447 -3.6050 0.0000 C 0 0 6.4025 -2.9962 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 10 20 2 0 20 6 1 0 20 21 1 0 21 22 2 0 22 4 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > 8.18045606445813 > 6.63638802010786 $$$$ CDK 9/16/09,9:56 37 41 0 0 0 0 0 0 0 0999 V2000 8.3068 -17.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0909 -17.7477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5754 -17.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0886 -16.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3047 -16.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4005 -17.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2211 -17.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0461 -17.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5311 -17.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5311 -16.4070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.3158 -16.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3132 -17.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0239 -17.8972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7375 -17.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7361 -16.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0249 -16.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0183 -15.4248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7210 -14.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4425 -15.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1449 -14.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1223 -14.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3917 -13.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6923 -14.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3658 -12.9139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.8245 -13.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5417 -14.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5491 -14.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8389 -15.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8460 -16.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5648 -16.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2779 -16.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2673 -15.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9976 -16.5411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3472 -18.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7961 -19.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1545 -18.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4108 -19.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 6 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 2 34 1 0 0 0 0 16 11 1 0 0 0 0 34 35 2 0 0 0 0 7 8 1 0 0 0 0 34 36 1 0 0 0 0 16 17 1 0 0 0 0 36 37 1 0 0 0 0 M END > 6.85387196432176 > 6.92081875395237 $$$$ 11280715202D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 4.8292 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 4.1167 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -9.1250 0.0000 N 0 0 0 0 0 0 0 0 0 5.5375 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 6.2542 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 2.6917 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 -5.0042 0.0000 C 0 0 3 0 0 0 0 0 0 1.9792 -7.4792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9750 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 6.2500 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.8000 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.1000 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 6.9625 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 2 2 0 0 0 7 15 2 0 0 0 8 3 1 0 0 0 9 4 2 0 0 0 10 5 1 0 0 0 11 10 3 0 0 0 12 6 1 0 0 0 13 12 2 0 0 0 14 8 1 0 0 0 15 5 1 0 0 0 16 14 1 0 0 0 17 12 1 0 0 0 18 13 1 0 0 0 19 8 2 0 0 0 20 14 2 0 0 0 21 16 1 0 0 0 22 16 1 0 0 0 23 18 1 0 0 0 24 17 1 0 0 0 25 19 1 0 0 0 26 25 2 0 0 0 7 4 1 0 0 0 13 9 1 0 0 0 26 20 1 0 0 0 M END > 6.44369749923271 > 6.44369749923271 $$$$ CDK 9/16/09,9:58 24 26 0 0 0 0 0 0 0 0999 V2000 19.2539 -13.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9703 -12.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9675 -11.9422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2521 -11.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5391 -12.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5414 -11.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8287 -11.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8282 -13.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2486 -10.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9613 -10.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6806 -10.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3928 -10.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3897 -9.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6684 -9.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9592 -9.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1088 -10.7004 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 17.1176 -12.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1130 -11.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3986 -11.5297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6841 -11.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6839 -12.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9696 -11.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 -11.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5344 -10.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 5 1 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 18 1 0 0 0 0 12 16 1 0 0 0 0 17 18 2 0 0 0 0 17 8 1 0 0 0 0 8 5 2 0 0 0 0 18 19 1 0 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 4 9 1 0 0 0 0 20 21 2 0 0 0 0 4 6 1 0 0 0 0 20 22 1 0 0 0 0 9 10 1 0 0 0 0 22 23 3 0 0 0 0 1 2 2 0 0 0 0 23 24 1 0 0 0 0 M END > 9.69897000433602 > 7.76955107862173 $$$$ CDK 9/16/09,9:20 15 15 0 0 0 0 0 0 0 0999 V2000 -3.7120 -6.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -7.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -7.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -7.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -6.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -5.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -5.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -6.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -7.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -8.0513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 -7.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -5.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -5.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 -6.3918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -5.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 5.45593195564972 > 5.19382002601611 $$$$ 11280715132D 1 1.00000 0.00000 0 31 33 0 0 0 999 V2000 -0.8083 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3250 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2958 -1.5542 0.0000 N 0 0 0 0 0 0 0 0 0 -3.9250 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4458 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8125 -0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4083 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3250 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8000 -2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8833 -1.2625 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2833 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3625 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2958 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0.2292 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4083 -2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8458 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4958 -0.9542 0.0000 N 0 0 3 0 0 0 0 0 0 -2.3625 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9708 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -0.6542 0.0000 Br 0 0 0 0 0 0 0 0 0 0.2167 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0.7375 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0125 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4958 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0167 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9750 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4417 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9833 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 1 0 0 0 5 4 3 0 0 0 6 1 1 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 14 6 1 0 0 0 15 14 2 0 0 0 16 7 2 0 0 0 17 8 2 0 0 0 18 15 1 0 0 0 19 21 1 0 0 0 20 13 2 0 0 0 21 5 1 0 0 0 22 18 1 0 0 0 23 24 2 0 0 0 24 14 1 0 0 0 25 23 1 0 0 0 26 19 1 0 0 0 27 19 1 0 0 0 28 26 1 0 0 0 29 27 1 0 0 0 30 28 1 0 0 0 31 29 1 0 0 0 10 8 1 0 0 0 20 17 1 0 0 0 25 18 2 0 0 0 M END > 7.20760831050175 > 6.75202673363819 $$$$ 11280715512D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 -4.5764 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5776 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8628 -5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1463 -4.7727 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1492 -3.9422 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8646 -3.5330 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4312 -5.1841 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2924 -5.1851 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7174 -4.7704 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0023 -5.1818 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0057 -6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2914 -6.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0.4234 -6.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0.4195 -5.1736 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2954 -4.7660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7207 -6.4167 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.1391 -6.4133 0.0000 N 0 0 0 0 0 0 0 0 0 1.1415 -7.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0.4267 -7.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0.4287 -8.4750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1449 -8.8862 0.0000 N 0 0 0 0 0 0 0 0 0 1.8550 -7.6444 0.0000 C 0 0 0 0 0 0 0 0 0 1.8599 -8.4649 0.0000 C 0 0 0 0 0 0 0 0 0 2.5669 -7.2275 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 12 13 1 0 0 0 1 2 2 0 0 0 13 14 2 0 0 0 4 7 1 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 3 4 2 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 1 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 2 0 0 0 24 25 3 0 0 0 M END > 7.07058107428571 > 5.42021640338319 $$$$ SciTegic04151115542D 24 27 0 0 0 0 999 V2000 12.4836 -24.1265 0.0000 N 0 0 13.1984 -23.7141 0.0000 C 0 0 13.1955 -22.8855 0.0000 N 0 0 12.4818 -22.4773 0.0000 C 0 0 11.7704 -23.7146 0.0000 N 0 0 11.7670 -22.8876 0.0000 C 0 0 10.9802 -22.6351 0.0000 C 0 0 10.4960 -23.3062 0.0000 C 0 0 10.9849 -23.9733 0.0000 C 0 0 12.4811 -21.6542 0.0000 N 0 0 13.1936 -21.2421 0.0000 C 0 0 13.9041 -21.6534 0.0000 C 0 0 13.8977 -20.0071 0.0000 C 0 0 13.1885 -20.4209 0.0000 C 0 0 14.6159 -20.4179 0.0000 C 0 0 14.6195 -21.2378 0.0000 C 0 0 10.5772 -21.9173 0.0000 C 0 0 9.7526 -21.9122 0.0000 N 0 0 9.3460 -21.1938 0.0000 C 0 0 8.5249 -21.1867 0.0000 C 0 0 8.1044 -21.8965 0.0000 C 0 0 8.5111 -22.6150 0.0000 C 0 0 9.3383 -22.6237 0.0000 C 0 0 7.2813 -21.8884 0.0000 N 0 0 1 2 2 0 11 12 2 0 12 16 1 0 5 1 1 0 15 13 1 0 2 3 1 0 13 14 2 0 14 11 1 0 15 16 2 0 3 4 2 0 6 7 2 0 7 17 1 0 7 8 1 0 17 18 1 0 18 19 1 0 8 9 2 0 9 5 1 0 4 6 1 0 4 10 1 0 5 6 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 10 11 1 0 21 24 1 0 M END > 7.39794000867204 > 8.04575749056067 $$$$ CDK 6/4/10,11:42 28 30 0 0 0 0 0 0 0 0999 V2000 -4.6848 -14.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -15.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 -15.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 -15.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 -14.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -14.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -13.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 -14.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -14.6368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -14.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -15.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 -15.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -16.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -17.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -16.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -15.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 -15.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -14.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -13.3966 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -14.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -14.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -14.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -13.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -12.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -13.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -17.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 -14.2335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 -16.7110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 3 28 1 0 0 0 0 M END > 6.2518119729938 > 5.9100948885606 $$$$ 11280715422D 1 1.00000 0.00000 0 41 45 0 0 0 999 V2000 -0.4958 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 1.7583 0.0000 N 0 0 3 0 0 0 0 0 0 0.1917 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4958 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1833 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8708 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0.1917 -2.0875 0.0000 N 0 0 0 0 0 0 0 0 0 2.2500 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1833 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 0.3083 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5625 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 1.5750 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8708 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2458 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8875 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5625 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9375 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6250 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2458 -1.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0.8667 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0042 -0.8917 0.0000 N 0 0 3 0 0 0 0 0 0 4.0250 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5625 -2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3208 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0042 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -6.6917 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5625 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 4.2625 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2458 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 5.0292 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 19 1 0 0 0 7 1 2 0 0 0 8 7 1 0 0 0 9 4 1 0 0 0 10 23 1 0 0 0 11 4 2 0 0 0 12 3 1 0 0 0 13 8 1 0 0 0 14 5 1 0 0 0 15 8 2 0 0 0 16 14 3 0 0 0 17 13 1 0 0 0 18 2 1 0 0 0 19 28 2 0 0 0 20 9 2 0 0 0 21 26 1 0 0 0 22 12 1 0 0 0 23 22 2 0 0 0 24 17 1 0 0 0 25 24 2 0 0 0 26 10 1 0 0 0 27 17 2 0 0 0 28 22 1 0 0 0 29 32 1 0 0 0 30 18 1 0 0 0 31 15 1 0 0 0 32 25 1 0 0 0 33 29 1 0 0 0 34 29 1 0 0 0 35 31 1 0 0 0 36 30 2 0 0 0 37 30 1 0 0 0 38 35 1 0 0 0 39 36 1 0 0 0 40 37 2 0 0 0 41 40 1 0 0 0 15 11 1 0 0 0 20 5 1 0 0 0 6 10 2 0 0 0 21 2 1 0 0 0 41 39 2 0 0 0 M END > 6.46852108295774 > 6.63827216398241 $$$$ SciTegic06011109532D 36 39 0 0 0 0 999 V2000 21.6912 -3.0991 0.0000 C 0 0 21.6919 -3.9275 0.0000 C 0 0 22.4092 -4.3372 0.0000 N 0 0 23.1262 -3.9237 0.0000 C 0 0 23.1214 -3.0922 0.0000 N 0 0 22.4035 -2.6821 0.0000 C 0 0 22.3992 -1.8556 0.0000 N 0 0 23.1134 -1.4406 0.0000 C 0 0 23.8274 -1.8514 0.0000 C 0 0 24.5411 -1.4371 0.0000 C 0 0 24.5371 -0.6097 0.0000 C 0 0 23.8136 -0.1983 0.0000 C 0 0 23.1028 -0.6191 0.0000 C 0 0 25.2595 -1.8448 0.0000 Cl 0 0 25.2508 -0.1896 0.0000 O 0 0 25.9699 -0.6002 0.0000 C 0 0 26.6794 -0.1801 0.0000 C 0 0 27.3966 -0.5933 0.0000 C 0 0 28.1097 -0.1740 0.0000 C 0 0 28.1047 0.6535 0.0000 C 0 0 27.3805 1.0598 0.0000 C 0 0 26.6704 0.6422 0.0000 C 0 0 28.8286 -0.5850 0.0000 F 0 0 20.9809 -4.3407 0.0000 C 0 0 20.9775 -2.6904 0.0000 C 0 0 20.2667 -3.1041 0.0000 N 0 0 19.5530 -2.6953 0.0000 O 0 0 18.8423 -3.1090 0.0000 C 0 0 18.1286 -2.7002 0.0000 C 0 0 17.4177 -3.1139 0.0000 C 0 0 16.7041 -2.7051 0.0000 N 0 0 16.7058 -1.8830 0.0000 C 0 0 15.9962 -1.4744 0.0000 C 0 0 15.2829 -1.8845 0.0000 O 0 0 15.2838 -2.7079 0.0000 C 0 0 15.9979 -3.1211 0.0000 C 0 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 1 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 1 0 6 7 1 0 30 31 1 0 31 32 1 0 11 15 1 0 3 4 2 0 15 16 1 0 7 8 1 0 16 17 1 0 31 36 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 M END > 7.18708664335714 > 5.74472749489669 $$$$ 11280715522D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 -0.5223 -4.8541 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5234 -5.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0.1914 -6.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0.1896 -4.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0.9050 -4.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0.9038 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 1.6207 -6.0988 0.0000 N 0 0 0 0 0 0 0 0 0 2.3433 -5.6856 0.0000 C 0 0 0 0 0 0 0 0 0 2.3445 -4.8526 0.0000 N 0 0 0 0 0 0 0 0 0 1.6231 -4.4327 0.0000 C 0 0 0 0 0 0 0 0 0 1.6231 -3.6077 0.0000 N 0 0 0 0 0 0 0 0 0 2.3376 -3.1952 0.0000 C 0 0 0 0 0 0 0 0 0 3.0485 -3.6090 0.0000 C 0 0 0 0 0 0 0 0 0 3.7625 -3.1972 0.0000 C 0 0 0 0 0 0 0 0 0 3.7630 -2.3713 0.0000 C 0 0 0 0 0 0 0 0 0 3.0435 -1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 2.3324 -2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 4.4767 -3.6101 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.2368 -4.4418 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9512 -4.8545 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6658 -4.4421 0.0000 N 0 0 3 0 0 0 0 0 0 -1.9510 -5.6795 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6660 -3.6171 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3801 -4.8548 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3805 -3.2048 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3800 -5.6798 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0943 -6.0925 0.0000 Cl 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 1 2 1 0 0 0 14 15 2 0 0 0 5 4 1 0 0 0 15 16 1 0 0 0 4 1 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 10 2 0 0 0 14 18 1 0 0 0 6 7 2 0 0 0 1 19 1 0 0 0 7 8 1 0 0 0 19 20 1 0 0 0 8 9 2 0 0 0 20 21 1 0 0 0 9 10 1 0 0 0 20 22 2 0 0 0 5 6 1 0 0 0 21 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 23 25 2 0 0 0 11 12 1 0 0 0 24 26 1 0 0 0 2 3 2 0 0 0 26 27 1 0 0 0 M END > 7.32790214206428 > 5.93930215964639 $$$$ 11280715542D 1 1.00000 0.00000 0 40 44 0 0 0 999 V2000 -0.7573 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1361 0.4932 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9616 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3366 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1620 1.2897 0.0000 S 0 0 3 0 0 0 0 0 0 -3.1996 0.4671 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1274 2.1189 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9894 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2.0923 -0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 2.0913 -1.7534 0.0000 C 0 0 0 0 0 0 0 0 0 2.8056 -2.1663 0.0000 C 0 0 0 0 0 0 0 0 0 2.8040 -0.5134 0.0000 C 0 0 0 0 0 0 0 0 0 3.5188 -0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 3.5194 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 4.2343 -2.1602 0.0000 N 0 0 0 0 0 0 0 0 0 4.9492 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 4.9446 -0.9162 0.0000 N 0 0 0 0 0 0 0 0 0 4.2290 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 4.2248 0.3161 0.0000 N 0 0 0 0 0 0 0 0 0 4.9373 0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 5.6510 0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 6.3628 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 6.3591 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 5.6375 1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 4.9286 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 7.0710 1.9818 0.0000 O 0 0 0 0 0 0 0 0 0 7.7881 1.5738 0.0000 C 0 0 0 0 0 0 0 0 0 8.4999 1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 9.2148 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 9.9261 1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 9.9213 2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 9.1991 3.2303 0.0000 C 0 0 0 0 0 0 0 0 0 8.4908 2.8116 0.0000 C 0 0 0 0 0 0 0 0 0 1.3777 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 1.2910 0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0.4838 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0.0715 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0.6239 -0.8498 0.0000 O 0 0 0 0 0 0 0 0 0 10.6431 1.5884 0.0000 F 0 0 0 0 0 0 0 0 0 7.0792 0.3295 0.0000 Cl 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 10 11 2 0 0 0 20 21 2 0 0 0 11 14 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 2 0 0 0 13 12 1 0 0 0 23 24 1 0 0 0 12 9 2 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 1 2 1 0 0 0 23 26 1 0 0 0 5 7 2 0 0 0 26 27 1 0 0 0 13 14 1 0 0 0 27 28 1 0 0 0 3 4 1 0 0 0 28 29 2 0 0 0 14 15 2 0 0 0 29 30 1 0 0 0 5 8 1 0 0 0 30 31 2 0 0 0 15 16 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 16 17 2 0 0 0 9 34 1 0 0 0 34 35 2 0 0 0 4 5 1 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 9 10 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 34 1 0 0 0 37 1 1 0 0 0 18 19 1 0 0 0 30 39 1 0 0 0 2 3 1 0 0 0 22 40 1 0 0 0 M END > 7.58502665202918 > 7.76955107862173 $$$$ CDK 6/4/10,11:42 16 17 0 0 0 0 0 0 0 0999 V2000 3.1861 2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 1.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 2.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0451 1.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 1.0348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 1.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 1.1884 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7414 1.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 2.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4739 2.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 3.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 2.6832 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 M END > 5.71219827006977 > 5.56066730616974 $$$$ 11280715422D 1 1.00000 0.00000 0 39 42 0 0 0 999 V2000 -0.3708 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.3000 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0583 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7208 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0.3042 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0583 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3958 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0.2917 0.5375 0.0000 N 0 0 0 0 0 0 0 0 0 1.6500 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7208 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 0.1625 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0750 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7458 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4208 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0750 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0.9667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 3.0417 1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 2.3042 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7708 -0.6375 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4000 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 3.6167 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6375 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 4.3625 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0958 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7708 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4375 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4000 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 4.9375 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0750 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 5.2417 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 5.8292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 9 1 0 0 0 15 7 2 0 0 0 16 14 1 0 0 0 17 16 2 0 0 0 18 14 2 0 0 0 19 10 1 0 0 0 20 21 1 0 0 0 21 28 2 0 0 0 22 30 1 0 0 0 23 12 1 0 0 0 24 20 1 0 0 0 25 19 1 0 0 0 26 19 2 0 0 0 27 25 2 0 0 0 28 26 1 0 0 0 29 24 1 0 0 0 30 17 1 0 0 0 31 22 1 0 0 0 32 22 1 0 0 0 33 23 1 0 0 0 34 29 2 0 0 0 35 29 1 0 0 0 36 33 1 0 0 0 37 34 1 0 0 0 38 35 2 0 0 0 39 38 1 0 0 0 12 8 1 0 0 0 15 4 1 0 0 0 21 27 1 0 0 0 39 37 2 0 0 0 M END > 6.46218090492673 > 6.30277065724028 $$$$ CDK 6/4/10,11:42 23 24 0 0 0 0 0 0 0 0999 V2000 -2.8905 -18.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -19.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 -19.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -19.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -19.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 -18.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -19.0674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -18.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -18.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -17.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -18.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 -18.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 -18.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 -17.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -17.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -18.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -18.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 -18.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 -18.1116 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 -17.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 -17.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 -16.6843 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -19.2075 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 16 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 2 23 1 0 0 0 0 M END > 6.0268721464003 > 5.58838029403677 $$$$ SciTegic01161211252D 40 44 0 0 0 0 999 V2000 12.5445 -6.9697 0.0000 C 0 0 13.2638 -6.5563 0.0000 N 0 0 13.2607 -5.7253 0.0000 N 0 0 12.5425 -5.3164 0.0000 C 0 0 11.8315 -6.5569 0.0000 C 0 0 11.8283 -5.7323 0.0000 C 0 0 11.0431 -5.4805 0.0000 C 0 0 10.5609 -6.1495 0.0000 C 0 0 11.0482 -6.8146 0.0000 N 0 0 10.7851 -4.6969 0.0000 C 0 0 9.7359 -6.1527 0.0000 C 0 0 9.3207 -5.4399 0.0000 O 0 0 9.3263 -6.8688 0.0000 N 0 0 12.5384 -4.4914 0.0000 N 0 0 8.5013 -6.8721 0.0000 C 0 0 13.2509 -4.0755 0.0000 C 0 0 13.9663 -4.4872 0.0000 C 0 0 14.6782 -4.0719 0.0000 C 0 0 14.6746 -3.2460 0.0000 C 0 0 13.9531 -2.8372 0.0000 C 0 0 13.2441 -3.2548 0.0000 C 0 0 15.3945 -4.4812 0.0000 Cl 0 0 15.3865 -2.8290 0.0000 O 0 0 16.1035 -3.2371 0.0000 C 0 0 16.8154 -2.8201 0.0000 C 0 0 17.5314 -3.2296 0.0000 C 0 0 18.2429 -2.8134 0.0000 C 0 0 18.2382 -1.9875 0.0000 C 0 0 17.5161 -1.5797 0.0000 C 0 0 16.8076 -1.9983 0.0000 C 0 0 18.9597 -3.2218 0.0000 F 0 0 8.0916 -7.5882 0.0000 C 0 0 7.2666 -7.5914 0.0000 C 0 0 6.8568 -8.3075 0.0000 N 0 0 6.0334 -8.3088 0.0000 C 0 0 5.6237 -9.0207 0.0000 C 0 0 6.0356 -9.7360 0.0000 N 0 0 6.8616 -9.7347 0.0000 C 0 0 7.2757 -9.0182 0.0000 C 0 0 5.6232 -10.4506 0.0000 C 0 0 9 5 1 0 19 20 1 0 4 6 1 0 20 21 2 0 21 16 1 0 7 10 1 0 18 22 1 0 5 6 2 0 19 23 1 0 8 11 1 0 23 24 1 0 1 2 2 0 24 25 1 0 11 12 2 0 25 26 2 0 5 1 1 0 26 27 1 0 11 13 1 0 27 28 2 0 2 3 1 0 28 29 1 0 4 14 1 0 29 30 2 0 30 25 1 0 27 31 1 0 13 15 1 0 15 32 1 0 3 4 2 0 32 33 1 0 14 16 1 0 33 34 1 0 34 35 1 0 6 7 1 0 16 17 2 0 7 8 2 0 17 18 1 0 8 9 1 0 34 39 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 18 19 2 0 37 40 1 0 M END > 6.0087739243075 > 5.64975198166584 $$$$ CDK 9/16/09,9:55 40 44 0 0 0 0 0 0 0 0999 V2000 13.4225 -19.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2101 -19.2992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6872 -18.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1944 -17.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4128 -18.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5122 -18.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7397 -17.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9900 -18.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3167 -17.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9134 -18.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3360 -18.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1611 -18.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6460 -19.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6460 -17.9466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.4307 -18.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4281 -19.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1388 -19.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8524 -19.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8510 -18.2002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1398 -17.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1387 -16.9668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8526 -16.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5652 -16.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2787 -16.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2781 -15.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5580 -15.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8474 -15.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9936 -16.9669 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21.9915 -15.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7072 -15.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4206 -15.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1332 -15.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8462 -15.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8444 -14.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1237 -14.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4139 -14.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5616 -15.7232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3933 -16.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5670 -17.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7201 -16.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 6 11 3 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 12 13 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 24 28 1 0 0 0 0 13 16 1 0 0 0 0 25 29 1 0 0 0 0 15 14 1 0 0 0 0 29 30 1 0 0 0 0 14 12 1 0 0 0 0 30 31 1 0 0 0 0 5 7 1 6 0 0 0 31 32 2 0 0 0 0 2 3 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 33 34 2 0 0 0 0 7 8 1 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 3 4 1 0 0 0 0 33 37 1 0 0 0 0 17 18 2 0 0 0 0 9 38 1 0 0 0 0 8 9 1 0 0 0 0 9 39 1 0 0 0 0 18 19 1 0 0 0 0 38 40 1 0 0 0 0 M END > 7.30102999566398 > 7.49485002168009 $$$$ SciTegic06011109532D 37 40 0 0 0 0 999 V2000 -0.1986 -16.3328 0.0000 C 0 0 -0.1978 -17.1612 0.0000 C 0 0 0.5194 -17.5709 0.0000 N 0 0 1.2363 -17.1574 0.0000 C 0 0 1.2317 -16.3259 0.0000 N 0 0 0.5138 -15.9158 0.0000 C 0 0 0.5094 -15.0893 0.0000 N 0 0 1.2237 -14.6743 0.0000 C 0 0 1.9376 -15.0851 0.0000 C 0 0 2.6513 -14.6708 0.0000 C 0 0 2.6474 -13.8434 0.0000 C 0 0 1.9239 -13.4319 0.0000 C 0 0 1.2131 -13.8527 0.0000 C 0 0 3.3697 -15.0785 0.0000 Cl 0 0 3.3611 -13.4233 0.0000 O 0 0 4.0802 -13.8339 0.0000 C 0 0 4.7897 -13.4138 0.0000 C 0 0 5.5068 -13.8270 0.0000 C 0 0 6.2200 -13.4076 0.0000 C 0 0 6.2150 -12.5802 0.0000 C 0 0 5.4908 -12.1739 0.0000 C 0 0 4.7807 -12.5915 0.0000 C 0 0 6.9389 -13.8186 0.0000 F 0 0 -0.9089 -17.5744 0.0000 C 0 0 -0.9123 -15.9241 0.0000 C 0 0 -1.6230 -16.3378 0.0000 C 0 0 -2.3367 -15.9289 0.0000 C 0 0 -1.6202 -17.1602 0.0000 F 0 0 -2.3396 -15.1066 0.0000 O 0 0 -3.0476 -16.3426 0.0000 N 0 0 -3.7607 -15.9356 0.0000 C 0 0 -4.4693 -16.3457 0.0000 C 0 0 -4.4708 -17.1686 0.0000 N 0 0 -3.7573 -17.5795 0.0000 C 0 0 -3.0424 -17.1677 0.0000 C 0 0 -5.1832 -17.5795 0.0000 C 0 0 -5.8953 -17.1681 0.0000 C 0 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 13 8 1 0 26 28 1 0 1 2 2 0 27 29 2 0 10 14 1 0 27 30 1 0 30 31 1 0 6 7 1 0 11 15 1 0 3 4 2 0 15 16 1 0 7 8 1 0 30 35 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 16 17 1 0 33 36 1 0 36 37 1 0 M END > 6.80687540164554 > 6.99139982823808 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 19.3236 -10.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3224 -10.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0372 -11.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0354 -9.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7508 -10.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7516 -10.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4669 -11.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1819 -10.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1771 -10.0227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4612 -9.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6076 -11.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8935 -10.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4569 -8.7905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1691 -8.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8812 -8.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5930 -8.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5890 -7.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8674 -7.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1585 -7.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2993 -7.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0552 -7.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3801 -6.3079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.1859 -6.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6025 -6.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 -6.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8359 -6.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4142 -5.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5911 -5.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1787 -11.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4645 -10.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7497 -11.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3287 -11.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3238 -12.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0378 -12.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7567 -12.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6074 -12.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8196 -4.6888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.6090 -9.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6088 -8.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 14 1 0 0 0 0 20 21 2 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 21 24 1 0 0 0 0 23 22 1 0 0 0 0 22 20 1 0 0 0 0 17 20 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 10 13 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 3 6 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 14 15 2 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 5 4 2 0 0 0 0 34 37 1 0 0 0 0 17 18 1 0 0 0 0 27 38 1 0 0 0 0 8 9 1 0 0 0 0 1 39 1 0 0 0 0 18 19 2 0 0 0 0 39 40 1 0 0 0 0 M END > 6.58502665202918 > 5.63827216398241 $$$$ Mrv0541 04051115152D 32 35 0 0 0 0 999 V2000 -1.5752 2.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 1.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 1.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -2.5211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 2.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -0.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 2.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 1.3479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 1.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 0.7789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -0.0461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -2.5211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -1.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 -1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -1.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -0.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -2.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 3 19 2 0 0 0 0 3 22 1 0 0 0 0 29 4 1 0 0 0 0 5 23 1 0 0 0 0 11 6 1 0 0 0 0 6 24 2 0 0 0 0 8 7 2 0 0 0 0 12 7 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 13 26 2 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 14 27 2 0 0 0 0 14 28 1 0 0 0 0 28 15 1 0 0 0 0 15 30 2 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 29 26 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 1 0 0 0 M END > 7.85387196432176 > 8.22184874961636 $$$$ 11280715482D 1 1.00000 0.00000 0 28 31 0 0 0 999 V2000 4.0542 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 3.3500 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 -4.5542 0.0000 N 0 0 0 0 0 0 0 0 0 4.0542 -3.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0.4792 -2.0792 0.0000 N 0 0 3 0 0 0 0 0 0 6.1917 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -3.3250 0.0000 O 0 0 0 0 0 0 0 0 0 4.0667 -5.8000 0.0000 N 0 0 0 0 0 0 0 0 0 4.7792 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 4.7667 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 3.3500 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 6.1875 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 1.9125 -2.9125 0.0000 C 0 0 3 0 0 0 0 0 0 5.4667 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9125 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.1917 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0.4792 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 6.9875 -3.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.7542 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9000 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2333 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 7.6917 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 9 3 1 0 0 0 10 11 2 0 0 0 11 4 1 0 0 0 12 5 1 0 0 0 13 2 1 0 0 0 14 16 1 0 0 0 15 9 1 0 0 0 16 22 2 0 0 0 17 15 1 0 0 0 18 15 1 0 0 0 19 18 1 0 0 0 20 17 1 0 0 0 21 7 1 0 0 0 22 12 1 0 0 0 23 3 1 0 0 0 24 14 1 0 0 0 25 6 1 0 0 0 26 27 1 0 0 0 27 13 2 0 0 0 28 24 1 0 0 0 13 10 1 0 0 0 23 26 2 0 0 0 7 14 2 0 0 0 20 6 1 0 0 0 M END > 5.74472749489669 > 5.95860731484178 $$$$ 05080814032D 1 1.00000 0.00000 0 35 40 0 0 0 999 V2000 0.0622 -8.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0.7793 -8.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0.7764 -7.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0.0604 -6.9427 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6531 -8.1838 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6519 -7.3588 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4361 -7.1027 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9221 -7.7694 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4381 -8.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0.0566 -6.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0.7698 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 1.4845 -6.1153 0.0000 C 0 0 0 0 0 0 0 0 0 1.4719 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0.7622 -4.8818 0.0000 C 0 0 0 0 0 0 0 0 0 2.1938 -4.8734 0.0000 C 0 0 0 0 0 0 0 0 0 2.1966 -5.6957 0.0000 C 0 0 0 0 0 0 0 0 0 2.9796 -5.9472 0.0000 C 0 0 0 0 0 0 0 0 0 3.4607 -5.2803 0.0000 N 0 0 0 0 0 0 0 0 0 2.9751 -4.6167 0.0000 N 0 0 3 0 0 0 0 0 0 3.2276 -3.8305 0.0000 C 0 0 0 0 0 0 0 0 0 4.0346 -3.6561 0.0000 C 0 0 0 0 0 0 0 0 0 4.5840 -4.2696 0.0000 C 0 0 0 0 0 0 0 0 0 5.3904 -4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 5.6435 -3.3088 0.0000 C 0 0 0 0 0 0 0 0 0 5.0841 -2.6957 0.0000 C 0 0 0 0 0 0 0 0 0 4.2798 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 5.9446 -4.7076 0.0000 F 0 0 0 0 0 0 0 0 0 -1.6900 -6.3171 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4974 -6.1442 0.0000 N 0 0 3 0 0 0 0 0 0 -2.7531 -5.3601 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5564 -5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1133 -5.7962 0.0000 C 0 0 3 0 0 0 0 0 0 -3.8610 -6.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0517 -6.7603 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9129 -5.6202 0.0000 N 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 M END > 7.45593195564972 > 7.65757731917779 $$$$ CDK 9/16/09,10:0 39 43 0 0 0 0 0 0 0 0999 V2000 -0.1390 -8.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 -9.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -9.5682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 -7.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -7.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -6.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 -5.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -5.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -5.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -6.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -7.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -5.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -5.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -5.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -4.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 -4.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1533 -4.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 -5.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8562 -5.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 -7.1118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -8.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -9.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 -9.4066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 -8.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -8.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 -8.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -9.3981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 -9.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 -8.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -8.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -9.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -9.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 -9.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 -9.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1715 -9.9239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7495 -10.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7079 -9.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 -10.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 1 2 2 0 0 0 0 35 36 1 0 0 0 0 16 17 2 0 0 0 0 36 37 1 0 0 0 0 7 8 1 0 0 0 0 36 38 2 0 0 0 0 17 18 1 0 0 0 0 36 39 2 0 0 0 0 M END > 7.01772876696043 > 7.02227639471115 $$$$ 05080814032D 1 1.00000 0.00000 0 27 31 0 0 0 999 V2000 15.5233 -2.6913 0.0000 C 0 0 0 0 0 0 0 0 0 15.4609 -1.3549 0.0000 C 0 0 0 0 0 0 0 0 0 15.0068 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 16.2583 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 16.2955 -2.4005 0.0000 N 0 0 3 0 0 0 0 0 0 17.0292 -2.7801 0.0000 N 0 0 0 0 0 0 0 0 0 17.7261 -2.3337 0.0000 C 0 0 0 0 0 0 0 0 0 17.6847 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 16.9507 -1.1280 0.0000 C 0 0 0 0 0 0 0 0 0 15.1695 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 16.9100 -0.3036 0.0000 N 0 0 0 0 0 0 0 0 0 17.6035 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 18.3385 -0.2374 0.0000 C 0 0 0 0 0 0 0 0 0 18.2521 1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 17.5620 0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 18.9931 1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 19.0285 0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 19.8212 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 20.2756 0.6776 0.0000 N 0 0 0 0 0 0 0 0 0 19.7637 1.3215 0.0000 N 0 0 3 0 0 0 0 0 0 19.9847 2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 20.7839 2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 21.3605 1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 22.1590 1.9389 0.0000 C 0 0 0 0 0 0 0 0 0 22.3806 2.7349 0.0000 C 0 0 0 0 0 0 0 0 0 21.7975 3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 21.0012 3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 2 3 1 0 0 0 16 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 M END > 7.06550154875643 > 6.95860731484177 $$$$ CDK 9/16/09,9:58 43 46 0 0 0 0 0 0 0 0999 V2000 1.9935 -16.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 -15.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -16.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -15.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -16.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 -15.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -16.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 -15.8279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -15.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -15.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -16.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 -17.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -17.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -17.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -17.8999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -16.7695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -18.1971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -17.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -18.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 -18.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 -17.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -17.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -18.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 -18.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 -18.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 -17.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 -16.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 -16.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -15.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 -16.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 -15.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -14.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1914 -14.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5001 -14.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -14.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 -13.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 -13.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0150 -13.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7106 -13.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6745 -12.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9367 -11.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2440 -12.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -17.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 11 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 5 12 1 0 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 24 25 2 0 0 0 0 12 13 1 0 0 0 0 25 26 1 0 0 0 0 6 7 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 12 14 2 0 0 0 0 27 28 1 0 0 0 0 3 4 1 0 0 0 0 28 29 1 0 0 0 0 13 15 1 0 0 0 0 29 30 2 0 0 0 0 7 8 1 0 0 0 0 30 31 1 0 0 0 0 13 16 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 13 17 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 8 9 1 0 0 0 0 32 35 1 0 0 0 0 4 5 1 0 0 0 0 35 36 1 0 0 0 0 18 19 2 0 0 0 0 36 37 1 0 0 0 0 8 10 2 0 0 0 0 37 38 2 0 0 0 0 19 20 1 0 0 0 0 38 39 1 0 0 0 0 20 23 2 0 0 0 0 39 40 2 0 0 0 0 2 3 1 0 0 0 0 40 41 1 0 0 0 0 22 21 2 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 21 18 1 0 0 0 0 18 43 1 0 0 0 0 43 1 1 0 0 0 0 M END > 6.63 > 6.01010543628123 $$$$ 11280715482D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 4.3667 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 4.3625 -3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0.7875 -1.9167 0.0000 N 0 0 3 0 0 0 0 0 0 6.5000 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 5.7917 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9375 -3.1667 0.0000 O 0 0 0 0 0 0 0 0 0 4.3750 -5.6417 0.0000 N 0 0 0 0 0 0 0 0 0 5.0875 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 5.0750 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 6.4917 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 7.2042 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 5.7750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2.2167 -2.7542 0.0000 C 0 0 3 0 0 0 0 0 0 2.2167 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 7.2917 -2.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.0667 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 8.0042 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 9.3875 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 9.9667 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 8.5875 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 10.7667 -0.9542 0.0000 F 0 0 0 0 0 0 0 0 0 0.0750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 8.9417 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 9.7542 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 8.3667 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 9 3 1 0 0 0 10 11 2 0 0 0 11 4 1 0 0 0 12 5 1 0 0 0 13 16 1 0 0 0 14 2 1 0 0 0 15 13 1 0 0 0 16 23 2 0 0 0 17 9 1 0 0 0 18 17 1 0 0 0 19 17 1 0 0 0 20 19 1 0 0 0 21 18 1 0 0 0 22 7 1 0 0 0 23 12 1 0 0 0 24 15 1 0 0 0 25 27 2 0 0 0 26 25 1 0 0 0 27 24 1 0 0 0 28 3 1 0 0 0 29 26 1 0 0 0 30 6 1 0 0 0 31 33 1 0 0 0 32 35 2 0 0 0 33 14 2 0 0 0 34 32 1 0 0 0 35 27 1 0 0 0 14 10 1 0 0 0 28 31 2 0 0 0 7 13 2 0 0 0 21 6 1 0 0 0 26 34 2 0 0 0 M END > 8.30102999566398 > 8.69897000433602 $$$$ 11280715202D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 4.8542 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 4.1500 -8.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5667 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 -9.0625 0.0000 N 0 0 0 0 0 0 0 0 0 5.5542 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2875 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -6.9792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.2667 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 6.2542 -4.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0042 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 2.0042 -9.0667 0.0000 O 0 0 0 0 0 0 0 0 0 6.2792 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9875 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 15 2 0 0 0 9 7 1 0 0 0 10 4 2 0 0 0 11 5 1 0 0 0 12 11 3 0 0 0 13 6 1 0 0 0 14 13 2 0 0 0 15 5 1 0 0 0 16 9 2 0 0 0 17 16 1 0 0 0 18 13 1 0 0 0 19 14 1 0 0 0 20 7 2 0 0 0 21 9 1 0 0 0 22 20 1 0 0 0 23 22 2 0 0 0 24 18 1 0 0 0 25 19 1 0 0 0 8 4 1 0 0 0 10 14 1 0 0 0 23 16 1 0 0 0 M END > 6.08 > 6.07572071393812 $$$$ SciTegic01161211253D 30 32 0 0 0 0 999 V2000 -0.0223 -5.6416 0.0000 C 0 0 -0.0234 -6.4690 0.0000 C 0 0 0.6914 -6.8819 0.0000 C 0 0 0.6896 -5.2289 0.0000 C 0 0 1.4050 -5.6380 0.0000 C 0 0 1.4057 -6.4648 0.0000 C 0 0 2.1210 -6.8758 0.0000 N 0 0 2.8361 -6.4610 0.0000 C 0 0 2.8313 -5.6311 0.0000 N 0 0 2.1154 -5.2238 0.0000 C 0 0 -0.7368 -5.2293 0.0000 O 0 0 -0.7382 -6.8809 0.0000 O 0 0 -1.4524 -6.4679 0.0000 C 0 0 2.1110 -4.3989 0.0000 N 0 0 2.8233 -3.9826 0.0000 C 0 0 3.5353 -4.3947 0.0000 C 0 0 4.2471 -3.9791 0.0000 C 0 0 4.2432 -3.1532 0.0000 C 0 0 3.5215 -2.7447 0.0000 C 0 0 2.8127 -3.1627 0.0000 C 0 0 -1.4512 -5.6420 0.0000 C 0 0 -2.1658 -5.2296 0.0000 C 0 0 -2.8801 -5.6423 0.0000 C 0 0 4.9549 -2.7360 0.0000 F 0 0 4.9636 -4.3882 0.0000 Cl 0 0 -3.5947 -5.2300 0.0000 C 0 0 -4.3091 -5.6427 0.0000 C 0 0 -5.0237 -5.2303 0.0000 N 0 0 -4.3089 -6.4677 0.0000 O 0 0 -5.7380 -5.6430 0.0000 O 0 0 6 7 1 0 14 15 1 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 11 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 18 24 1 0 2 3 1 0 17 25 1 0 2 12 1 0 23 26 1 0 5 6 1 0 26 27 1 0 12 13 1 0 27 28 1 0 3 6 2 0 27 29 2 0 10 14 1 0 28 30 1 0 M END > 8.0268721464003 > 7.82390874094432 $$$$ 11280715212D 1 1.00000 0.00000 0 30 32 0 0 0 999 V2000 3.1375 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.3750 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -2.6500 0.0000 N 0 0 0 0 0 0 0 0 0 3.1292 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 4.6667 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 5.4375 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 2.3667 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 5.4250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 4.6625 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -0.8792 0.0000 N 0 0 0 0 0 0 0 0 0 3.9000 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 5.4250 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 4.6542 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 6.1917 0.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.8917 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7458 -1.3250 0.0000 N 0 0 3 0 0 0 0 0 0 6.1917 1.7708 0.0000 F 0 0 0 0 0 0 0 0 0 -2.9833 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5083 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7458 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 13 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 3 0 0 0 8 2 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 12 2 2 0 0 0 13 3 1 0 0 0 14 17 1 0 0 0 15 5 1 0 0 0 16 21 1 0 0 0 17 12 1 0 0 0 18 9 1 0 0 0 19 18 2 0 0 0 20 9 2 0 0 0 21 24 2 0 0 0 22 8 2 0 0 0 23 10 1 0 0 0 24 15 1 0 0 0 25 17 2 0 0 0 26 28 1 0 0 0 27 16 1 0 0 0 28 19 1 0 0 0 29 26 1 0 0 0 30 26 1 0 0 0 4 8 1 0 0 0 25 22 1 0 0 0 16 10 2 0 0 0 M END > 6.19 > 5.70996538863748 $$$$ SciTegic01161211253D 40 43 0 0 0 0 999 V2000 12.7027 -22.7500 0.0000 C 0 0 12.7016 -23.5773 0.0000 C 0 0 13.4164 -23.9902 0.0000 C 0 0 13.4146 -22.3372 0.0000 C 0 0 14.1300 -22.7463 0.0000 C 0 0 14.1307 -23.5732 0.0000 C 0 0 14.8460 -23.9841 0.0000 N 0 0 15.5611 -23.5694 0.0000 C 0 0 15.5563 -22.7394 0.0000 N 0 0 14.8404 -22.3322 0.0000 C 0 0 11.9882 -22.3376 0.0000 O 0 0 11.9868 -23.9893 0.0000 O 0 0 11.2726 -23.5762 0.0000 C 0 0 14.8360 -21.5072 0.0000 N 0 0 15.5483 -21.0909 0.0000 C 0 0 16.2603 -21.5030 0.0000 C 0 0 16.9721 -21.0874 0.0000 C 0 0 16.9682 -20.2616 0.0000 C 0 0 16.2465 -19.8530 0.0000 C 0 0 15.5377 -20.2710 0.0000 C 0 0 11.2738 -22.7503 0.0000 C 0 0 10.5592 -22.3380 0.0000 C 0 0 9.8449 -22.7506 0.0000 C 0 0 9.1303 -22.3383 0.0000 C 0 0 8.4159 -22.7510 0.0000 C 0 0 7.7013 -22.3387 0.0000 C 0 0 6.9870 -22.7513 0.0000 C 0 0 6.2724 -22.3390 0.0000 N 0 0 6.9872 -23.5763 0.0000 O 0 0 5.5580 -22.7517 0.0000 O 0 0 17.6886 -21.4965 0.0000 Cl 0 0 17.6799 -19.8443 0.0000 O 0 0 18.3971 -20.2521 0.0000 C 0 0 19.1088 -19.8349 0.0000 C 0 0 19.8240 -20.2452 0.0000 C 0 0 20.5353 -19.8287 0.0000 C 0 0 20.5302 -19.0028 0.0000 C 0 0 19.8080 -18.5953 0.0000 C 0 0 19.0997 -19.0142 0.0000 C 0 0 21.2522 -20.2368 0.0000 F 0 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 11 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 23 24 1 0 2 3 1 0 24 25 1 0 2 12 1 0 25 26 1 0 5 6 1 0 26 27 1 0 12 13 1 0 27 28 1 0 3 6 2 0 27 29 2 0 10 14 1 0 28 30 1 0 6 7 1 0 17 31 1 0 14 15 1 0 18 32 1 0 1 2 2 0 32 33 1 0 15 16 2 0 33 34 1 0 7 8 2 0 34 35 2 0 16 17 1 0 35 36 1 0 5 4 2 0 36 37 2 0 17 18 2 0 37 38 1 0 8 9 1 0 38 39 2 0 39 34 1 0 18 19 1 0 36 40 1 0 M END > 8.04191415147891 > 7.99567862621736 $$$$ 08180812472D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 1.6034 -15.5167 0.0000 C 0 0 0 0 0 0 0 0 0 1.6022 -16.3446 0.0000 N 0 0 0 0 0 0 0 0 0 2.3160 -16.7553 0.0000 C 0 0 0 0 0 0 0 0 0 3.0362 -16.3441 0.0000 N 0 0 0 0 0 0 0 0 0 3.0331 -15.5127 0.0000 C 0 0 0 0 0 0 0 0 0 2.3141 -15.1015 0.0000 C 0 0 0 0 0 0 0 0 0 3.7465 -15.0943 0.0000 N 0 0 0 0 0 0 0 0 0 2.3102 -14.2761 0.0000 C 0 0 0 0 0 0 0 0 0 3.0236 -13.8625 0.0000 N 0 0 0 0 0 0 0 0 0 3.0198 -13.0371 0.0000 O 0 0 0 0 0 0 0 0 0 3.7332 -12.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0.8877 -15.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0.1728 -15.5179 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5418 -15.1016 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2518 -15.5165 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2515 -16.3426 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5353 -16.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0.1762 -16.3396 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9673 -15.1017 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.9660 -16.7545 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6822 -16.3456 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3967 -16.7575 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1139 -16.3495 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8204 -16.7607 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8219 -17.5868 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1053 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3943 -17.5819 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5316 -16.3510 0.0000 F 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 5 7 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 6 8 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 9 2 0 0 0 15 19 1 0 0 0 4 5 1 0 0 0 16 20 1 0 0 0 9 10 1 0 0 0 20 21 1 0 0 0 2 3 1 0 0 0 21 22 1 0 0 0 10 11 1 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 23 24 1 0 0 0 1 12 1 0 0 0 24 25 2 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 1 2 2 0 0 0 24 28 1 0 0 0 M END > 7.92081875395237 > 7.74472749489669 $$$$ CDK 9/16/09,9:58 36 39 0 0 0 0 0 0 0 0999 V2000 18.2431 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5299 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8167 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1010 -0.9769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3864 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6707 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9560 -1.3923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2381 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3659 -2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5447 -0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0039 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0277 -3.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7562 -3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6965 -2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4254 -2.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4549 -3.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1857 -3.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8875 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8539 -2.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1226 -2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0894 -1.2821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7875 -0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5200 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2176 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1829 0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4456 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7541 -0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8791 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8426 1.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5388 1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2692 1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9649 1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9287 2.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1909 3.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4982 2.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2745 -2.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 7 10 2 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 5 6 1 0 0 0 0 21 22 1 0 0 0 0 11 12 2 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 12 13 1 0 0 0 0 24 25 2 0 0 0 0 13 16 2 0 0 0 0 25 26 1 0 0 0 0 6 7 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 15 14 2 0 0 0 0 25 28 1 0 0 0 0 14 11 1 0 0 0 0 28 29 1 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 7 8 1 0 0 0 0 30 31 2 0 0 0 0 15 16 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 16 17 1 0 0 0 0 33 34 1 0 0 0 0 7 9 2 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 17 18 2 0 0 0 0 11 36 1 0 0 0 0 36 1 1 0 0 0 0 M END > 6.98296666070122 > 6.63078414258986 $$$$ 05080814032D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 1.4837 -13.5667 0.0000 N 0 0 0 0 0 0 0 0 0 2.2004 -13.1533 0.0000 C 0 0 0 0 0 0 0 0 0 2.1975 -12.3224 0.0000 N 0 0 0 0 0 0 0 0 0 1.4819 -11.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0.7685 -13.1538 0.0000 N 0 0 3 0 0 0 0 0 0 0.7698 -12.3290 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0141 -12.0730 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4999 -12.7395 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0161 -13.4074 0.0000 C 0 0 0 0 0 0 0 0 0 1.4781 -11.0877 0.0000 N 0 0 0 0 0 0 0 0 0 2.1909 -10.6718 0.0000 C 0 0 0 0 0 0 0 0 0 2.9054 -11.0860 0.0000 C 0 0 0 0 0 0 0 0 0 2.8927 -9.4353 0.0000 C 0 0 0 0 0 0 0 0 0 2.1833 -9.8530 0.0000 C 0 0 0 0 0 0 0 0 0 3.6144 -9.8445 0.0000 C 0 0 0 0 0 0 0 0 0 3.6172 -10.6665 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2680 -11.2877 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0751 -11.1148 0.0000 N 0 0 3 0 0 0 0 0 0 4.3269 -9.4278 0.0000 O 0 0 0 0 0 0 0 0 0 4.3345 -11.0749 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.3222 -8.6024 0.0000 C 0 0 0 0 0 0 0 0 0 5.0347 -8.1858 0.0000 C 0 0 0 0 0 0 0 0 0 5.7489 -8.5952 0.0000 C 0 0 0 0 0 0 0 0 0 6.4609 -8.1793 0.0000 C 0 0 0 0 0 0 0 0 0 6.4567 -7.3530 0.0000 C 0 0 0 0 0 0 0 0 0 5.7346 -6.9445 0.0000 C 0 0 0 0 0 0 0 0 0 5.0256 -7.3628 0.0000 C 0 0 0 0 0 0 0 0 0 7.1778 -8.5882 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3306 -10.3311 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1337 -10.1571 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6903 -10.7670 0.0000 C 0 0 3 0 0 0 0 0 0 -2.4380 -11.5538 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6292 -11.7308 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4967 -10.5911 0.0000 N 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 17 18 1 0 0 0 8 9 2 0 0 0 15 19 1 0 0 0 9 5 1 0 0 0 16 20 1 0 0 0 4 6 1 0 0 0 19 21 1 0 0 0 4 10 1 0 0 0 21 22 1 0 0 0 5 6 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 1 2 2 0 0 0 24 25 2 0 0 0 11 12 2 0 0 0 25 26 1 0 0 0 12 16 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 5 1 1 0 0 0 24 28 1 0 0 0 18 29 1 0 0 0 15 13 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 18 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 31 34 1 0 0 0 M END > 7.42021640338319 > 7.49485002168009 $$$$ SciTegic01161211253D 32 34 0 0 0 0 999 V2000 14.0527 -3.5875 0.0000 C 0 0 14.0516 -4.4148 0.0000 C 0 0 14.7664 -4.8277 0.0000 C 0 0 14.7646 -3.1747 0.0000 C 0 0 15.4800 -3.5838 0.0000 C 0 0 15.4807 -4.4107 0.0000 C 0 0 16.1960 -4.8216 0.0000 N 0 0 16.9111 -4.4069 0.0000 C 0 0 16.9063 -3.5769 0.0000 N 0 0 16.1904 -3.1697 0.0000 C 0 0 13.3382 -3.1751 0.0000 O 0 0 16.1860 -2.3447 0.0000 N 0 0 16.8983 -1.9284 0.0000 C 0 0 12.6238 -3.5878 0.0000 C 0 0 11.9092 -3.1755 0.0000 C 0 0 11.1949 -3.5881 0.0000 C 0 0 10.4803 -3.1758 0.0000 C 0 0 9.7659 -3.5885 0.0000 C 0 0 9.0513 -3.1762 0.0000 C 0 0 8.3370 -3.5888 0.0000 C 0 0 7.6224 -3.1765 0.0000 N 0 0 8.3372 -4.4138 0.0000 O 0 0 6.9080 -3.5892 0.0000 O 0 0 17.6150 -2.3371 0.0000 C 0 0 17.6141 -3.1594 0.0000 C 0 0 18.3299 -3.5681 0.0000 C 0 0 19.0432 -3.1517 0.0000 C 0 0 19.0361 -2.3225 0.0000 C 0 0 18.3197 -1.9176 0.0000 C 0 0 13.3368 -4.8268 0.0000 O 0 0 12.6226 -4.4137 0.0000 C 0 0 19.7603 -3.5595 0.0000 F 0 0 1 2 2 0 15 16 1 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 1 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 20 22 2 0 21 23 1 0 1 11 1 0 13 24 1 0 2 3 1 0 24 25 2 0 10 12 1 0 25 26 1 0 5 6 1 0 26 27 2 0 12 13 1 0 27 28 1 0 3 6 2 0 28 29 2 0 29 24 1 0 11 14 1 0 2 30 1 0 6 7 1 0 30 31 1 0 14 15 1 0 27 32 1 0 M END > 6.57186520597121 > 6.52958950902407 $$$$ CDK 6/4/10,11:42 24 25 0 0 0 0 0 0 0 0999 V2000 9.4340 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0480 -2.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4871 -3.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3162 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7000 -2.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2543 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5241 -2.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9042 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7284 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4601 -1.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1696 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9930 -2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3739 -2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9253 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1034 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1980 -2.0084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6431 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4672 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8462 -1.9324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.5772 -1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4013 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7805 -0.5049 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2236 -3.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7840 -2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 16 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 2 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 M END > 7.09691001300806 > 6.38721614328026 $$$$ CDK 9/16/09,9:58 40 44 0 0 0 0 0 0 0 0999 V2000 10.5070 -21.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9041 -22.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7287 -22.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9228 -20.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7461 -20.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1500 -21.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9765 -21.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3999 -20.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9910 -20.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1658 -20.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7602 -19.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 -22.0790 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 -21.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 -22.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9765 -21.6663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 -22.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4062 -21.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1587 -22.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7109 -21.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2983 -20.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 -20.8447 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -22.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -22.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 -21.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1800 -18.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0095 -18.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4291 -18.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0235 -17.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1937 -17.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7778 -18.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4402 -16.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0315 -15.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4483 -15.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2721 -15.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6888 -14.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2800 -13.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4503 -13.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0374 -14.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7859 -16.6288 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.0391 -13.0659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 17 1 0 0 0 0 19 1 1 0 0 0 0 10 5 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 10 11 1 0 0 0 0 12 24 2 0 0 0 0 2 3 1 0 0 0 0 11 25 1 0 0 0 0 5 6 1 0 0 0 0 25 26 2 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 3 6 2 0 0 0 0 27 28 2 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 14 15 1 0 0 0 0 28 31 1 0 0 0 0 1 2 2 0 0 0 0 31 32 1 0 0 0 0 15 16 1 0 0 0 0 32 33 1 0 0 0 0 7 8 2 0 0 0 0 33 34 2 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 17 18 2 0 0 0 0 35 36 2 0 0 0 0 5 4 2 0 0 0 0 36 37 1 0 0 0 0 8 9 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 4 1 1 0 0 0 0 29 39 1 0 0 0 0 9 10 2 0 0 0 0 37 40 1 0 0 0 0 M END > 8 > 8 $$$$ CDK 9/16/09,9:40 20 21 0 0 0 0 0 0 0 0999 V2000 -2.7806 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 2.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 1.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 3.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 3.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -0.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -2.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -3.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 7 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 7 1 0 0 0 0 14 19 1 0 0 0 0 4 5 1 0 0 0 0 17 20 1 0 0 0 0 M END > 7.52287874528034 > 6.04575749056067 $$$$ 05080814032D 1 1.00000 0.00000 0 37 42 0 0 0 999 V2000 0.4125 -29.1073 0.0000 N 0 0 0 0 0 0 0 0 0 1.1295 -28.6937 0.0000 C 0 0 0 0 0 0 0 0 0 1.1266 -27.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0.4107 -27.4531 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3028 -28.6942 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3016 -27.8692 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0858 -27.6131 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5717 -28.2798 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0878 -28.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0.4069 -26.6275 0.0000 N 0 0 0 0 0 0 0 0 0 1.1200 -26.2115 0.0000 C 0 0 0 0 0 0 0 0 0 1.8346 -26.6258 0.0000 C 0 0 0 0 0 0 0 0 0 1.8220 -24.9746 0.0000 C 0 0 0 0 0 0 0 0 0 1.1124 -25.3924 0.0000 C 0 0 0 0 0 0 0 0 0 2.5440 -25.3839 0.0000 C 0 0 0 0 0 0 0 0 0 2.5468 -26.2062 0.0000 C 0 0 0 0 0 0 0 0 0 3.3296 -26.4578 0.0000 C 0 0 0 0 0 0 0 0 0 3.8108 -25.7908 0.0000 N 0 0 0 0 0 0 0 0 0 3.3251 -25.1272 0.0000 N 0 0 3 0 0 0 0 0 0 3.5776 -24.3411 0.0000 C 0 0 0 0 0 0 0 0 0 4.3846 -24.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.9340 -24.7801 0.0000 C 0 0 0 0 0 0 0 0 0 5.7403 -24.6062 0.0000 C 0 0 0 0 0 0 0 0 0 5.9934 -23.8194 0.0000 C 0 0 0 0 0 0 0 0 0 5.4341 -23.2064 0.0000 C 0 0 0 0 0 0 0 0 0 4.6298 -23.3835 0.0000 C 0 0 0 0 0 0 0 0 0 6.2945 -25.2181 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3397 -26.8275 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1470 -26.6546 0.0000 N 0 0 3 0 0 0 0 0 0 -2.3983 -25.8692 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2016 -25.6952 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7584 -26.3052 0.0000 C 0 0 3 0 0 0 0 0 0 -3.5061 -27.0924 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6970 -27.2693 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5650 -26.1293 0.0000 N 0 0 3 0 0 0 0 0 0 -5.1207 -26.7400 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8160 -25.3427 0.0000 C 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 6 7 2 0 0 0 35 36 1 0 0 0 7 8 1 0 0 0 35 37 1 0 0 0 M END > 7 > 6.95860731484177 $$$$ 08180812492D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 0.3618 -2.4688 0.0000 N 0 0 0 0 0 0 0 0 0 1.0811 -2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 1.0780 -1.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0.3598 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3512 -2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3498 -1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1376 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6264 -1.6392 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1401 -2.3108 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5340 -0.2450 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3588 -0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7553 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5800 0.5155 0.0000 N 0 0 3 0 0 0 0 0 0 -3.9802 1.2408 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8014 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2335 0.5580 0.0000 C 0 0 3 0 0 0 0 0 0 -4.8384 -0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0111 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0582 0.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0.3566 0.0095 0.0000 N 0 0 0 0 0 0 0 0 0 1.0694 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 1.7832 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 2.4956 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 2.4928 1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 1.7718 1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 1.0623 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 3.2052 1.6682 0.0000 O 0 0 0 0 0 0 0 0 0 3.9217 1.2595 0.0000 C 0 0 0 0 0 0 0 0 0 4.6340 1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 5.3522 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 6.0640 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 6.0602 2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 5.3386 2.9124 0.0000 C 0 0 0 0 0 0 0 0 0 4.6296 2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 6.7805 1.2688 0.0000 F 0 0 0 0 0 0 0 0 0 1.7656 2.4865 0.0000 Cl 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 9 5 1 0 0 0 4 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 1 1 0 0 0 24 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 1 0 0 0 2 3 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 3 4 2 0 0 0 31 32 2 0 0 0 6 7 1 0 0 0 32 33 1 0 0 0 7 8 2 0 0 0 33 34 2 0 0 0 34 29 1 0 0 0 13 18 1 0 0 0 31 35 1 0 0 0 14 15 1 0 0 0 25 36 1 0 0 0 M END > 9 > 9 $$$$ 11280715292D 1 1.00000 0.00000 0 34 36 0 0 0 999 V2000 7.2417 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 6.7167 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -2.9625 0.0000 N 0 0 0 0 0 0 0 0 0 5.6792 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 7.2292 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 5.1417 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 5.6792 -3.5542 0.0000 N 0 0 0 0 0 0 0 0 0 4.6292 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 4.1042 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 6.7167 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 -3.8542 0.0000 N 0 0 0 0 0 0 0 0 0 7.7667 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7417 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 8.2542 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 4.6542 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 3.0667 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 2.5500 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 8.7792 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -4.8625 0.0000 N 0 0 3 0 0 0 0 0 0 9.3167 -2.0417 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0417 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 8.2542 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7292 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 8.7792 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0.4750 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 1 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 17 1 0 0 0 8 6 1 0 0 0 9 2 2 0 0 0 10 13 1 0 0 0 11 8 1 0 0 0 12 2 1 0 0 0 13 11 2 0 0 0 14 15 2 0 0 0 15 3 1 0 0 0 16 5 1 0 0 0 17 12 2 0 0 0 18 16 2 0 0 0 19 8 2 0 0 0 20 10 2 0 0 0 21 10 1 0 0 0 22 18 1 0 0 0 23 28 1 0 0 0 24 22 1 0 0 0 25 27 1 0 0 0 26 29 2 0 0 0 27 21 1 0 0 0 28 25 1 0 0 0 29 16 1 0 0 0 30 26 1 0 0 0 31 23 1 0 0 0 32 23 1 0 0 0 33 32 1 0 0 0 34 31 1 0 0 0 14 12 1 0 0 0 7 4 2 0 0 0 30 22 2 0 0 0 M END > 9.13667713987954 > 7.85387196432176 $$$$ 11280715132D 1 1.00000 0.00000 0 31 33 0 0 0 999 V2000 -0.4125 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9333 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4208 -0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0125 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9333 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4125 -2.3875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4958 -1.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0.1042 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0.1000 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0583 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0125 -2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4500 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0958 -1.4792 0.0000 N 0 0 3 0 0 0 0 0 0 1.6542 -0.5792 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.5833 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0.6042 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0.0917 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6208 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5833 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1375 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5833 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1417 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1000 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 9 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 14 13 2 0 0 0 15 12 2 0 0 0 16 5 2 0 0 0 17 6 2 0 0 0 18 15 1 0 0 0 19 11 2 0 0 0 20 22 1 0 0 0 21 18 1 0 0 0 22 14 1 0 0 0 23 24 2 0 0 0 24 12 1 0 0 0 25 23 1 0 0 0 26 20 1 0 0 0 27 20 1 0 0 0 28 26 1 0 0 0 29 27 1 0 0 0 30 28 1 0 0 0 31 29 1 0 0 0 8 6 1 0 0 0 19 17 1 0 0 0 25 18 2 0 0 0 M END > 7.04575749056067 > 5.84527179255984 $$$$ Mrv0541 04051115152D 27 29 0 0 0 0 999 V2000 -2.8453 1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 3.2178 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 0.7428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -0.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 -1.7322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -1.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -0.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -1.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 -0.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 -0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27 25 1 0 0 0 0 26 25 1 0 0 0 0 24 25 1 0 0 0 0 23 24 1 0 0 0 0 22 23 2 0 0 0 0 20 22 1 0 0 0 0 20 19 1 0 0 0 0 20 21 2 0 0 0 0 18 19 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 17 16 1 0 0 0 0 10 11 2 0 0 0 0 16 15 2 0 0 0 0 15 10 1 0 0 0 0 9 10 1 0 0 0 0 15 14 1 0 0 0 0 9 8 1 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 7 8 1 0 0 0 0 13 12 1 0 0 0 0 1 7 2 0 0 0 0 2 1 1 0 0 0 0 6 7 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 6 5 2 0 0 0 0 5 4 1 0 0 0 0 M END > 9.65757731917779 > 6.52143350440616 $$$$ 11280715422D 1 1.00000 0.00000 0 40 43 0 0 0 999 V2000 -0.4458 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.2292 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1333 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4708 -0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 1.5750 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1458 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5625 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8208 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5000 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.9750 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1458 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 1.5500 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2.9167 0.5458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8792 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -0.6500 0.0000 N 0 0 3 0 0 0 0 0 0 3.5500 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4833 -1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1708 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 4.2875 1.6750 0.0000 C 0 0 3 0 0 0 0 0 0 -5.8458 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5167 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4833 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 4.4500 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 5.1792 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 26 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 30 1 0 0 0 28 22 1 0 0 0 29 12 1 0 0 0 30 21 1 0 0 0 31 28 1 0 0 0 32 27 1 0 0 0 33 27 1 0 0 0 34 29 1 0 0 0 35 31 1 0 0 0 36 31 1 0 0 0 37 34 1 0 0 0 38 35 1 0 0 0 39 36 1 0 0 0 40 39 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 40 38 1 0 0 0 M END > 6.54515513999149 > 7.55284196865778 $$$$ 11280715512D 1 1.00000 0.00000 0 31 34 0 0 0 999 V2000 -3.2181 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2193 -9.5190 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5044 -9.9319 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7880 -9.5185 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7909 -8.6880 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5062 -8.2789 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0729 -9.9299 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9341 -9.9309 0.0000 F 0 0 0 0 0 0 0 0 0 -0.3591 -9.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0.3561 -9.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0.3527 -10.7511 0.0000 C 0 0 0 0 0 0 0 0 0 1.0670 -11.1624 0.0000 C 0 0 0 0 0 0 0 0 0 1.7818 -10.7487 0.0000 C 0 0 0 0 0 0 0 0 0 1.7778 -9.9194 0.0000 C 0 0 0 0 0 0 0 0 0 1.0630 -9.5119 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3624 -11.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.4974 -11.1591 0.0000 N 0 0 0 0 0 0 0 0 0 2.4998 -11.9841 0.0000 C 0 0 0 0 0 0 0 0 0 1.7850 -12.3966 0.0000 N 0 0 0 0 0 0 0 0 0 1.7870 -13.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2.5032 -13.6321 0.0000 N 0 0 0 0 0 0 0 0 0 3.2133 -12.3902 0.0000 C 0 0 0 0 0 0 0 0 0 3.2182 -13.2107 0.0000 C 0 0 0 0 0 0 0 0 0 3.9253 -11.9734 0.0000 C 0 0 0 0 0 0 0 0 0 4.6375 -11.5542 0.0000 C 0 0 0 0 0 0 0 0 0 5.3500 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 -11.5492 0.0000 N 0 0 0 0 0 0 0 0 0 6.7787 -11.1332 0.0000 C 0 0 0 0 0 0 0 0 0 6.7745 -10.3069 0.0000 C 0 0 0 0 0 0 0 0 0 6.0524 -9.8984 0.0000 C 0 0 0 0 0 0 0 0 0 5.3433 -10.3167 0.0000 N 0 0 0 0 0 0 0 0 0 15 10 2 0 0 0 3 4 2 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 1 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 2 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 1 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 2 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 1 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 M END > 7.11350927482752 > 7.22184874961636 $$$$ 11280715132D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 1.3292 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8125 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7875 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3083 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3250 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2708 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8125 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.2917 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3583 -0.4542 0.0000 N 0 0 3 0 0 0 0 0 0 1.3292 -1.9625 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7458 -0.7625 0.0000 N 0 0 0 0 0 0 0 0 0 1.8542 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4083 -1.0417 0.0000 S 0 0 0 0 0 0 0 0 0 2.3667 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 -1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0.2917 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8333 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.4000 -0.1542 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.8708 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3583 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8833 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3958 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 1.8375 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 1 0 0 0 5 4 3 0 0 0 6 1 1 0 0 0 7 12 1 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 20 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 15 6 1 0 0 0 16 26 1 0 0 0 17 15 2 0 0 0 18 7 2 0 0 0 19 8 2 0 0 0 20 5 1 0 0 0 21 17 1 0 0 0 22 14 2 0 0 0 23 21 1 0 0 0 24 10 1 0 0 0 25 10 1 0 0 0 26 25 1 0 0 0 27 24 1 0 0 0 28 29 2 0 0 0 29 15 1 0 0 0 30 28 1 0 0 0 11 8 1 0 0 0 22 19 1 0 0 0 30 21 2 0 0 0 16 27 1 0 0 0 M END > 7.02227639471115 > 6.90657831483776 $$$$ 11280715472D 1 1.00000 0.00000 0 39 44 0 0 0 999 V2000 2.6125 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.3417 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.6125 -4.0667 0.0000 N 0 0 3 0 0 0 0 0 0 1.8292 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 1.8292 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 6.2500 -0.5167 0.0000 N 0 0 3 0 0 0 0 0 0 6.7292 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 4.0417 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 3.3250 -4.4875 0.0000 N 0 0 0 0 0 0 0 0 0 5.4667 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 5.4667 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 -2.0125 0.0000 N 0 0 0 0 0 0 0 0 0 4.0417 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2500 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2708 -6.7875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3750 -5.7917 0.0000 N 0 0 3 0 0 0 0 0 0 -3.1833 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 6.5042 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0375 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5208 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 -2.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0.1042 -4.3667 0.0000 N 0 0 0 0 0 0 0 0 0 1.5750 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 4.0375 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 5.9500 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7208 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 5.1500 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 4.8500 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 12 1 0 0 0 8 16 2 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 22 2 0 0 0 12 21 2 0 0 0 13 2 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 11 1 0 0 0 17 19 2 0 0 0 18 31 1 0 0 0 19 18 1 0 0 0 20 7 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 23 14 1 0 0 0 24 25 2 0 0 0 25 18 1 0 0 0 26 13 2 0 0 0 27 13 1 0 0 0 28 4 1 0 0 0 29 23 2 0 0 0 30 20 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 27 1 0 0 0 34 30 2 0 0 0 35 30 1 0 0 0 36 28 1 0 0 0 37 34 1 0 0 0 38 35 2 0 0 0 39 38 1 0 0 0 2 6 2 0 0 0 10 15 2 0 0 0 11 12 1 0 0 0 8 7 1 0 0 0 17 24 1 0 0 0 37 39 2 0 0 0 M END > 7.39794000867204 > 7.52287874528034 $$$$ SciTegic02291217272D 43 47 0 0 0 0 999 V2000 -2.4931 -10.0833 0.0000 N 0 0 -2.4943 -10.9107 0.0000 C 0 0 -1.7794 -11.3235 0.0000 N 0 0 -1.0630 -10.9102 0.0000 C 0 0 -1.0659 -10.0797 0.0000 C 0 0 -1.7812 -9.6705 0.0000 C 0 0 -1.7837 -8.8455 0.0000 N 0 0 -0.3479 -11.3216 0.0000 O 0 0 0.3659 -10.9079 0.0000 C 0 0 1.0777 -11.3198 0.0000 C 0 0 1.7910 -10.9068 0.0000 C 0 0 1.7902 -10.0809 0.0000 C 0 0 1.0700 -9.6697 0.0000 C 0 0 0.3597 -10.0850 0.0000 C 0 0 -2.4994 -8.4352 0.0000 C 0 0 -2.4985 -7.6109 0.0000 C 0 0 -3.2134 -7.2006 0.0000 C 0 0 -3.9276 -7.6153 0.0000 C 0 0 -3.9225 -8.4446 0.0000 C 0 0 -3.2070 -8.8511 0.0000 C 0 0 -4.6342 -8.8617 0.0000 Cl 0 0 -4.6438 -7.2059 0.0000 O 0 0 -4.6474 -6.3809 0.0000 C 0 0 -3.9347 -5.9653 0.0000 C 0 0 -3.2171 -6.3772 0.0000 C 0 0 -2.5049 -5.9623 0.0000 C 0 0 -2.5080 -5.1364 0.0000 C 0 0 -3.2293 -4.7272 0.0000 C 0 0 -3.9385 -5.1444 0.0000 C 0 0 -1.7888 -6.3720 0.0000 F 0 0 1.0658 -8.8447 0.0000 N 0 0 1.7782 -8.4286 0.0000 C 0 0 1.7740 -7.6036 0.0000 O 0 0 2.4948 -8.8375 0.0000 C 0 0 3.2071 -8.4213 0.0000 C 0 0 3.9234 -8.8318 0.0000 C 0 0 4.6353 -8.4164 0.0000 C 0 0 4.6315 -7.5905 0.0000 C 0 0 3.9099 -7.1818 0.0000 C 0 0 3.2010 -7.5996 0.0000 C 0 0 2.4832 -7.1930 0.0000 F 0 0 5.3433 -7.1734 0.0000 F 0 0 5.3517 -8.8256 0.0000 F 0 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 2 0 15 16 2 0 32 34 1 0 4 8 1 0 34 35 1 0 16 17 1 0 35 36 2 0 36 37 1 0 17 18 2 0 37 38 2 0 8 9 1 0 38 39 1 0 18 19 1 0 39 40 2 0 40 35 1 0 4 5 1 0 40 41 1 0 19 20 2 0 38 42 1 0 20 15 1 0 37 43 1 0 M END > 6.20273245916928 > 6.07883394936226 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 -0.5122 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -2.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 -2.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 -1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 -1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 0.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 1.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 1.4194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 2.5713 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 2.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5929 3.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 3.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 -0.7557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7903 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 0.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5034 -0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7896 -1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 2.5636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23 21 1 0 0 0 0 18 21 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 1 13 1 0 0 0 0 26 27 2 0 0 0 0 3 6 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 6 7 1 0 0 0 0 10 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 5 4 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 13 30 1 0 0 0 0 4 1 1 0 0 0 0 30 31 1 0 0 0 0 18 19 1 0 0 0 0 31 32 1 0 0 0 0 9 10 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 21 22 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 22 25 1 0 0 0 0 36 39 1 0 0 0 0 24 23 1 0 0 0 0 19 40 1 0 0 0 0 M END > 7.35654732351381 > 6.74472749489669 $$$$ 11280715212D 1 1.00000 0.00000 0 35 37 0 0 0 999 V2000 1.8750 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6375 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -2.6167 0.0000 N 0 0 0 0 0 0 0 0 0 1.1042 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4208 -0.8500 0.0000 N 0 0 0 0 0 0 0 0 0 4.1667 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 4.9375 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1833 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7125 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 4.1625 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 3.4000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2458 -1.2917 0.0000 N 0 0 3 0 0 0 0 0 0 -1.1833 -2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4833 -0.8500 0.0000 C 0 0 3 0 0 0 0 0 0 4.1542 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 5.6917 0.0375 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.3917 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 5.6917 1.8083 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4208 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2458 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0083 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4833 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0208 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4750 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 14 1 0 0 0 18 20 2 0 0 0 19 7 2 0 0 0 20 9 1 0 0 0 21 25 1 0 0 0 22 24 1 0 0 0 23 14 2 0 0 0 24 15 1 0 0 0 25 27 2 0 0 0 26 16 1 0 0 0 27 20 1 0 0 0 28 21 1 0 0 0 29 12 1 0 0 0 30 22 1 0 0 0 31 22 1 0 0 0 32 24 1 0 0 0 33 29 1 0 0 0 34 31 1 0 0 0 35 30 1 0 0 0 8 12 1 0 0 0 19 4 1 0 0 0 21 16 2 0 0 0 M END > 5.32 > 5.01863449092146 $$$$ 11280715042D 1 1.00000 0.00000 0 42 48 0 0 0 999 V2000 -1.0250 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8083 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8083 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 1.3375 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0250 -5.9667 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5458 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5208 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0.5875 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6958 -0.2625 0.0000 N 0 0 3 0 0 0 0 0 0 2.0542 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 1.2500 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0.4417 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7958 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5208 -6.1250 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2375 -4.8875 0.0000 N 0 0 0 0 0 0 0 0 0 2.7667 -3.9417 0.0000 N 0 0 3 0 0 0 0 0 0 -1.8833 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0458 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 -3.5500 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4833 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2375 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2958 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4708 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 -5.5417 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6458 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -5.1792 0.0000 O 0 0 0 0 0 0 0 0 0 4.1917 -3.1167 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3958 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0833 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2833 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6833 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4708 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0625 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6625 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 9 1 0 0 0 9 1 2 0 0 0 10 8 1 0 0 0 11 15 1 0 0 0 12 4 1 0 0 0 13 14 1 0 0 0 14 8 2 0 0 0 15 25 1 0 0 0 16 3 2 0 0 0 17 7 1 0 0 0 18 12 1 0 0 0 19 22 2 0 0 0 20 28 1 0 0 0 21 7 1 0 0 0 22 20 1 0 0 0 23 17 2 0 0 0 24 11 1 0 0 0 25 31 2 0 0 0 26 6 2 0 0 0 27 21 1 0 0 0 28 27 2 0 0 0 29 12 2 0 0 0 30 36 1 0 0 0 31 27 1 0 0 0 32 24 1 0 0 0 33 18 1 0 0 0 34 18 1 0 0 0 35 14 1 0 0 0 36 34 1 0 0 0 37 33 1 0 0 0 38 32 1 0 0 0 39 32 2 0 0 0 40 39 1 0 0 0 41 38 2 0 0 0 42 40 2 0 0 0 5 3 1 0 0 0 13 4 2 0 0 0 16 23 1 0 0 0 15 20 2 0 0 0 30 37 1 0 0 0 19 11 1 0 0 0 42 41 1 0 0 0 M END > 8.34678748622466 > 7 $$$$ SciTegic05231210502D 38 42 0 0 0 0 999 V2000 2.4217 -2.6517 0.0000 C 0 0 2.7572 -1.8980 0.0000 S 0 0 3.5109 -2.2336 0.0000 O 0 0 2.0036 -1.5624 0.0000 O 0 0 3.0928 -1.1443 0.0000 C 0 0 3.9133 -1.0581 0.0000 C 0 0 4.2488 -0.3044 0.0000 N 0 0 5.0693 -0.2182 0.0000 C 0 0 5.4049 0.5355 0.0000 C 0 0 4.9924 1.2500 0.0000 C 0 0 5.5444 1.8631 0.0000 C 0 0 6.2981 1.5275 0.0000 C 0 0 6.2119 0.7070 0.0000 O 0 0 7.0126 1.9400 0.0000 C 0 0 7.0126 2.7650 0.0000 C 0 0 7.7270 3.1775 0.0000 C 0 0 8.4415 2.7650 0.0000 C 0 0 9.1560 3.1775 0.0000 N 0 0 9.8704 2.7650 0.0000 C 0 0 9.8704 1.9400 0.0000 N 0 0 9.1560 1.5275 0.0000 C 0 0 9.1560 0.7025 0.0000 N 0 0 8.4415 0.2900 0.0000 C 0 0 8.4415 -0.5350 0.0000 C 0 0 7.7270 -0.9475 0.0000 C 0 0 7.0126 -0.5350 0.0000 C 0 0 6.2981 -0.9475 0.0000 O 0 0 6.2981 -1.7725 0.0000 C 0 0 7.0126 -2.1850 0.0000 C 0 0 7.7270 -1.7725 0.0000 C 0 0 8.4415 -2.1850 0.0000 C 0 0 8.4415 -3.0100 0.0000 C 0 0 7.7270 -3.4225 0.0000 C 0 0 7.0126 -3.0100 0.0000 C 0 0 7.0126 0.2900 0.0000 C 0 0 7.7270 0.7025 0.0000 C 0 0 8.4415 1.9400 0.0000 C 0 0 7.7270 1.5275 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 29 34 1 0 26 35 1 0 35 36 2 0 23 36 1 0 21 37 1 0 17 37 1 0 37 38 2 0 14 38 1 0 M END > 7.56863623584101 > 7.58502665202918 $$$$ CDK 9/16/09,9:56 39 43 0 0 0 0 0 0 0 0999 V2000 7.3855 -30.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1697 -30.8714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6541 -30.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 -29.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3834 -29.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 -30.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2998 -30.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1249 -30.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6098 -30.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6098 -29.5307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3945 -29.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3920 -30.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1027 -31.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8163 -30.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8149 -29.7842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1037 -29.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0971 -28.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7998 -28.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5213 -28.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2237 -28.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2011 -27.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4704 -26.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7711 -27.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4446 -26.0375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.9033 -26.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6205 -27.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6279 -28.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9177 -28.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9248 -29.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6436 -29.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3567 -29.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3461 -28.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0764 -29.6646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 -29.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7061 -28.4838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -27.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -27.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8811 -28.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 -28.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 5 34 1 6 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 1 0 0 0 0 16 17 1 0 0 0 0 36 37 1 0 0 0 0 8 9 2 0 0 0 0 35 38 2 0 0 0 0 17 18 1 0 0 0 0 35 39 2 0 0 0 0 M END > 7.30102999566398 > 7.06048074738138 $$$$ SciTegic01161211253D 30 32 0 0 0 0 999 V2000 1.5694 -11.1458 0.0000 C 0 0 1.5682 -11.9732 0.0000 C 0 0 2.2831 -12.3860 0.0000 C 0 0 2.2813 -10.7330 0.0000 C 0 0 2.9966 -11.1422 0.0000 C 0 0 2.9974 -11.9690 0.0000 C 0 0 3.7127 -12.3800 0.0000 N 0 0 4.4277 -11.9652 0.0000 C 0 0 4.4230 -11.1352 0.0000 N 0 0 3.7071 -10.7280 0.0000 C 0 0 0.8548 -10.7335 0.0000 O 0 0 3.7027 -9.9030 0.0000 N 0 0 4.4150 -9.4867 0.0000 C 0 0 5.1270 -9.8989 0.0000 C 0 0 5.8388 -9.4833 0.0000 C 0 0 5.8349 -8.6574 0.0000 C 0 0 5.1132 -8.2489 0.0000 C 0 0 4.4044 -8.6668 0.0000 C 0 0 0.1405 -11.1461 0.0000 C 0 0 -0.5741 -10.7338 0.0000 C 0 0 -1.2885 -11.1465 0.0000 C 0 0 -2.0031 -10.7341 0.0000 C 0 0 -2.7174 -11.1468 0.0000 C 0 0 6.5552 -9.8923 0.0000 Cl 0 0 -3.4320 -10.7345 0.0000 C 0 0 6.5466 -8.2402 0.0000 F 0 0 -4.1464 -11.1472 0.0000 C 0 0 -4.8609 -10.7348 0.0000 N 0 0 -4.1462 -11.9722 0.0000 O 0 0 -5.5753 -11.1475 0.0000 O 0 0 6 7 1 0 14 15 1 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 18 13 1 0 8 9 1 0 11 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 15 24 1 0 2 3 1 0 23 25 1 0 10 12 1 0 16 26 1 0 5 6 1 0 25 27 1 0 12 13 1 0 27 28 1 0 3 6 2 0 27 29 2 0 13 14 2 0 28 30 1 0 M END > 7.07468790850035 > 7.36151074304536 $$$$ SciTegic01161211263D 43 49 0 0 0 0 999 V2000 4.5247 -13.8902 0.0000 N 0 0 5.2412 -13.4769 0.0000 C 0 0 5.2383 -12.6463 0.0000 N 0 0 4.5229 -12.2372 0.0000 C 0 0 3.8099 -13.4773 0.0000 C 0 0 3.8112 -12.6484 0.0000 C 0 0 3.0232 -12.3911 0.0000 S 0 0 2.5349 -13.0610 0.0000 C 0 0 3.0212 -13.7322 0.0000 C 0 0 4.5211 -11.4122 0.0000 N 0 0 1.7099 -13.0598 0.0000 C 0 0 0.8833 -13.0542 0.0000 C 0 0 0.0584 -13.0486 0.0000 C 0 0 2 0 0 0 -0.4234 -12.3733 0.0000 C 0 0 -1.2097 -12.6229 0.0000 C 0 0 2 0 0 0 -1.2153 -13.4479 0.0000 C 0 0 -0.4324 -13.7081 0.0000 N 0 0 -1.9205 -12.2041 0.0000 O 0 0 -1.9136 -11.3792 0.0000 C 0 0 -2.6246 -10.9607 0.0000 N 0 0 -1.1957 -10.9727 0.0000 O 0 0 -2.6161 -10.1339 0.0000 C 0 0 -3.3230 -9.7155 0.0000 C 0 0 -4.0433 -10.1185 0.0000 O 0 0 -4.0522 -10.9444 0.0000 C 0 0 -3.3408 -11.3674 0.0000 C 0 0 5.2347 -10.9981 0.0000 C 0 0 5.9469 -11.4120 0.0000 C 0 0 5.9383 -9.7620 0.0000 C 0 0 5.2281 -10.1777 0.0000 C 0 0 6.6587 -10.1728 0.0000 C 0 0 6.6631 -10.9967 0.0000 C 0 0 7.4481 -11.2472 0.0000 C 0 0 7.9289 -10.5780 0.0000 C 0 0 7.4406 -9.9147 0.0000 N 0 0 7.6912 -9.1287 0.0000 C 0 0 8.4973 -8.9527 0.0000 C 0 0 8.7479 -8.1667 0.0000 C 0 0 9.5560 -7.9953 0.0000 C 0 0 9.8067 -7.2101 0.0000 C 0 0 9.2511 -6.5991 0.0000 C 0 0 8.4414 -6.7785 0.0000 C 0 0 8.1945 -7.5635 0.0000 C 0 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 28 32 1 0 13 14 1 0 31 29 1 0 2 3 1 0 29 30 2 0 30 27 1 0 31 32 2 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 1 0 7 8 1 0 37 38 1 0 15 18 1 6 38 39 2 0 8 9 2 0 39 40 1 0 18 19 1 0 40 41 2 0 9 5 1 0 41 42 1 0 20 19 1 0 42 43 2 0 43 38 1 0 M END > 5.5003129173816 > 5.57511836336893 $$$$ 11280715352D 1 1.00000 0.00000 0 39 44 0 0 0 999 V2000 5.9417 1.3208 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6083 -1.2917 0.0000 N 0 0 0 0 0 0 0 0 0 2.3042 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 6.4250 0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 3.0167 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5375 -2.2250 0.0000 S 0 0 3 0 0 0 0 0 0 0.1625 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 0.0375 0.0000 S 0 0 0 0 0 0 0 0 0 3.7292 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0.1125 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 5.9375 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.0167 -0.1667 0.0000 N 0 0 0 0 0 0 0 0 0 2.3042 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1625 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0167 -2.6417 0.0000 N 0 0 0 0 0 0 0 0 0 3.7292 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.4417 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7958 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9208 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 3.7292 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9583 -0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0.8750 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3333 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2833 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0125 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 7.5542 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 7.2625 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 8.0667 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 8.3625 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 8.6167 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 17 1 0 0 0 6 20 1 0 0 0 7 16 1 0 0 0 8 2 2 0 0 0 9 10 2 0 0 0 10 1 1 0 0 0 11 3 2 0 0 0 12 14 1 0 0 0 13 5 2 0 0 0 14 7 2 0 0 0 15 4 2 0 0 0 16 11 1 0 0 0 17 27 1 0 0 0 18 3 1 0 0 0 19 1 1 0 0 0 20 32 1 0 0 0 21 10 1 0 0 0 22 23 2 0 0 0 23 13 1 0 0 0 24 9 1 0 0 0 25 6 2 0 0 0 26 6 2 0 0 0 27 31 1 0 0 0 28 8 1 0 0 0 29 30 1 0 0 0 30 18 2 0 0 0 31 21 2 0 0 0 32 28 1 0 0 0 33 6 1 0 0 0 34 19 1 0 0 0 35 34 2 0 0 0 36 34 1 0 0 0 37 36 2 0 0 0 38 35 1 0 0 0 39 37 1 0 0 0 15 9 1 0 0 0 27 24 2 0 0 0 39 38 2 0 0 0 22 18 1 0 0 0 29 16 2 0 0 0 8 12 1 0 0 0 M END > 7.92081875395237 > 7.92081875395237 $$$$ CDK 9/16/09,9:55 42 47 0 0 0 0 0 0 0 0999 V2000 13.7960 -19.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0618 -18.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5716 -18.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7889 -18.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8847 -18.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1133 -17.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3607 -18.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2837 -19.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7102 -18.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5378 -18.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0240 -19.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0240 -18.1511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.8073 -18.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8077 -19.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5182 -19.6409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2291 -19.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2312 -18.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5198 -17.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2314 -16.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9453 -17.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6606 -16.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6596 -15.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9425 -15.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2275 -15.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3782 -17.1727 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22.3747 -15.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0889 -15.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8041 -15.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5180 -15.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2323 -15.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2294 -14.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5069 -14.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7974 -14.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9462 -15.9280 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6886 -17.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7674 -17.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0993 -16.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3498 -16.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2726 -17.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9447 -18.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5838 -19.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5179 -17.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 34 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 2 5 1 6 0 0 0 4 6 1 1 0 0 0 1 41 1 0 0 0 0 41 2 1 0 0 0 0 18 42 1 0 0 0 0 42 19 1 0 0 0 0 M END > 7.39794000867204 > 7.49485002168009 $$$$ 11280715042D 1 1.00000 0.00000 0 37 41 0 0 0 999 V2000 -0.9708 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9708 -6.9417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4833 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4625 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0917 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7125 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3917 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6417 -5.2625 0.0000 N 0 0 0 0 0 0 0 0 0 1.3042 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4625 -7.1042 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1833 -5.8667 0.0000 N 0 0 0 0 0 0 0 0 0 2.1125 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4625 -4.6292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0458 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0458 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 4.2542 -6.5667 0.0000 N 0 0 3 0 0 0 0 0 0 0.0042 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7500 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1125 -6.1542 0.0000 O 0 0 0 0 0 0 0 0 0 2.8250 -4.9167 0.0000 N 0 0 0 0 0 0 0 0 0 5.6792 -7.3917 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0375 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 3.5417 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5417 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0875 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 4.2542 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3208 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0333 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 5.6792 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3208 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 8 1 0 0 0 8 1 2 0 0 0 9 10 1 0 0 0 10 7 1 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 13 3 2 0 0 0 14 6 1 0 0 0 15 9 1 0 0 0 16 6 1 0 0 0 17 26 1 0 0 0 18 17 3 0 0 0 19 14 2 0 0 0 20 29 1 0 0 0 21 5 2 0 0 0 22 16 1 0 0 0 23 15 2 0 0 0 24 15 1 0 0 0 25 35 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 28 24 1 0 0 0 29 28 1 0 0 0 30 12 1 0 0 0 31 20 1 0 0 0 32 20 1 0 0 0 33 34 1 0 0 0 34 22 2 0 0 0 35 32 1 0 0 0 36 31 1 0 0 0 37 33 2 0 0 0 4 3 1 0 0 0 11 9 2 0 0 0 19 13 1 0 0 0 37 26 1 0 0 0 25 36 1 0 0 0 M END > 7.74472749489669 > 7.39794000867204 $$$$ SciTegic01161211253D 32 34 0 0 0 0 999 V2000 1.4277 -17.0083 0.0000 C 0 0 1.4266 -17.8357 0.0000 C 0 0 2.1414 -18.2485 0.0000 C 0 0 2.1396 -16.5955 0.0000 C 0 0 2.8550 -17.0047 0.0000 C 0 0 2.8557 -17.8315 0.0000 C 0 0 3.5710 -18.2425 0.0000 N 0 0 4.2861 -17.8277 0.0000 C 0 0 4.2813 -16.9977 0.0000 N 0 0 3.5654 -16.5905 0.0000 C 0 0 0.7132 -16.5960 0.0000 O 0 0 0.7118 -18.2476 0.0000 O 0 0 -0.0024 -17.8345 0.0000 C 0 0 3.5610 -15.7655 0.0000 N 0 0 4.2733 -15.3492 0.0000 C 0 0 4.9853 -15.7614 0.0000 C 0 0 5.6971 -15.3458 0.0000 C 0 0 5.6932 -14.5199 0.0000 C 0 0 4.9715 -14.1114 0.0000 C 0 0 4.2627 -14.5293 0.0000 C 0 0 -0.0012 -17.0086 0.0000 C 0 0 -0.7158 -16.5963 0.0000 C 0 0 -1.4301 -17.0090 0.0000 C 0 0 -2.1447 -16.5966 0.0000 C 0 0 -2.8591 -17.0093 0.0000 C 0 0 6.4136 -15.7548 0.0000 Cl 0 0 -3.5737 -16.5970 0.0000 C 0 0 6.4049 -14.1027 0.0000 F 0 0 -4.2880 -17.0097 0.0000 C 0 0 -5.0026 -16.5973 0.0000 N 0 0 -4.2878 -17.8347 0.0000 O 0 0 -5.7170 -17.0100 0.0000 O 0 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 11 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 23 24 1 0 2 3 1 0 24 25 1 0 2 12 1 0 17 26 1 0 5 6 1 0 25 27 1 0 12 13 1 0 18 28 1 0 3 6 2 0 27 29 1 0 10 14 1 0 29 30 1 0 6 7 1 0 29 31 2 0 14 15 1 0 30 32 1 0 M END > 8.50863830616573 > 7.72124639904717 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 3.3277 -23.3500 0.0000 C 0 0 3.3266 -24.1773 0.0000 C 0 0 4.0414 -24.5902 0.0000 C 0 0 4.7578 -24.1769 0.0000 C 0 0 4.7550 -23.3463 0.0000 C 0 0 4.0396 -22.9372 0.0000 C 0 0 5.4694 -24.5908 0.0000 C 0 0 5.4416 -25.4157 0.0000 N 0 0 6.2174 -25.6965 0.0000 N 0 0 6.7242 -25.0454 0.0000 C 0 0 6.2615 -24.3624 0.0000 C 0 0 7.5477 -25.0711 0.0000 C 0 0 7.9357 -25.8004 0.0000 C 0 0 8.7595 -25.8280 0.0000 C 0 0 9.1962 -25.1270 0.0000 C 0 0 8.8032 -24.3968 0.0000 C 0 0 7.9806 -24.3728 0.0000 C 0 0 6.4415 -26.4906 0.0000 C 0 0 5.9348 -27.1417 0.0000 N 0 0 6.3973 -27.8248 0.0000 C 0 0 7.1900 -27.5959 0.0000 C 0 0 7.2172 -26.7714 0.0000 S 0 0 6.1166 -28.6005 0.0000 O 0 0 2.6132 -22.9376 0.0000 Br 0 0 10.0208 -25.1531 0.0000 C 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.25336580106242 > 5.15242734085789 $$$$ 11280715502D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 0.3027 -27.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0.3016 -28.3669 0.0000 C 0 0 0 0 0 0 0 0 0 1.0163 -28.7797 0.0000 C 0 0 0 0 0 0 0 0 0 1.0145 -27.1269 0.0000 C 0 0 0 0 0 0 0 0 0 1.7299 -27.5359 0.0000 C 0 0 0 0 0 0 0 0 0 1.7306 -28.3627 0.0000 C 0 0 0 0 0 0 0 0 0 2.4458 -28.7736 0.0000 N 0 0 0 0 0 0 0 0 0 3.1609 -28.3589 0.0000 C 0 0 0 0 0 0 0 0 0 3.1561 -27.5290 0.0000 N 0 0 0 0 0 0 0 0 0 2.4402 -27.1218 0.0000 C 0 0 0 0 0 0 0 0 0 2.4358 -26.2969 0.0000 N 0 0 0 0 0 0 0 0 0 3.1481 -25.8807 0.0000 C 0 0 0 0 0 0 0 0 0 3.8637 -26.2948 0.0000 C 0 0 0 0 0 0 0 0 0 4.5754 -25.8793 0.0000 C 0 0 0 0 0 0 0 0 0 4.5715 -25.0534 0.0000 C 0 0 0 0 0 0 0 0 0 3.8498 -24.6450 0.0000 C 0 0 0 0 0 0 0 0 0 3.1411 -25.0628 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4118 -27.1273 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1261 -27.5399 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8407 -27.1276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1259 -28.3649 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5581 -26.7147 0.0000 C 0 0 0 0 0 0 0 0 0 5.2831 -24.6363 0.0000 F 0 0 0 0 0 0 0 0 0 3.8426 -23.8200 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.2732 -26.3031 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9870 -26.7166 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7019 -26.3051 0.0000 N 0 0 3 0 0 0 0 0 0 -4.7036 -25.4824 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4145 -25.0710 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1308 -25.4810 0.0000 O 0 0 0 0 0 0 0 0 0 -6.1316 -26.3068 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4162 -26.7228 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 15 23 1 0 0 0 10 11 1 0 0 0 16 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 12 13 1 0 0 0 3 6 2 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 M END > 8.76955107862173 > 8.63827216398241 $$$$ SciTegic12111210002D 19 20 0 0 0 0 999 V2000 -1.1458 -0.5000 0.0000 C 0 0 0.8917 -0.4750 0.0000 C 0 0 -0.1000 -1.0542 0.0000 S 0 0 -2.1375 -1.0875 0.0000 C 0 0 1.8792 -1.0375 0.0000 C 0 0 -3.1333 -0.5250 0.0000 C 0 0 2.8792 -0.4500 0.0000 C 0 0 0.8917 0.6333 0.0000 C 0 0 -1.1458 0.6458 0.0000 C 0 0 -3.1333 0.6208 0.0000 C 0 0 2.8917 0.6833 0.0000 C 0 0 1.8542 1.2583 0.0000 C 0 0 -2.1375 1.2083 0.0000 C 0 0 -4.1250 -1.1375 0.0000 Cl 0 0 3.8750 -1.0042 0.0000 Cl 0 0 1.8792 -2.1542 0.0000 O 0 0 -2.1625 -2.2542 0.0000 O 0 0 -2.1375 2.3500 0.0000 Cl 0 0 1.8542 2.3625 0.0000 Cl 0 0 2 3 1 0 3 1 1 0 4 1 1 0 5 2 2 0 6 4 2 0 7 5 1 0 8 2 1 0 9 1 2 0 10 13 2 0 11 12 1 0 12 8 2 0 13 9 1 0 14 6 1 0 15 7 1 0 16 5 1 0 17 4 1 0 18 13 1 0 19 12 1 0 6 10 1 0 7 11 2 0 M END > 6.21183162885883 > 5.66816795556375 $$$$ 05080814032D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 16.5620 -19.6762 0.0000 C 0 0 0 0 0 0 0 0 0 16.4996 -18.3403 0.0000 C 0 0 0 0 0 0 0 0 0 16.0456 -19.0309 0.0000 C 0 0 0 0 0 0 0 0 0 17.2967 -18.5588 0.0000 C 0 0 0 0 0 0 0 0 0 17.3338 -19.3856 0.0000 N 0 0 3 0 0 0 0 0 0 18.0672 -19.7650 0.0000 N 0 0 0 0 0 0 0 0 0 18.7639 -19.3187 0.0000 C 0 0 0 0 0 0 0 0 0 18.7225 -18.4891 0.0000 N 0 0 0 0 0 0 0 0 0 17.9888 -18.1134 0.0000 C 0 0 0 0 0 0 0 0 0 16.2083 -17.5685 0.0000 C 0 0 0 0 0 0 0 0 0 17.9481 -17.2894 0.0000 N 0 0 0 0 0 0 0 0 0 18.6413 -16.8422 0.0000 C 0 0 0 0 0 0 0 0 0 19.3760 -17.2233 0.0000 C 0 0 0 0 0 0 0 0 0 19.2897 -15.5755 0.0000 C 0 0 0 0 0 0 0 0 0 18.5998 -16.0243 0.0000 C 0 0 0 0 0 0 0 0 0 20.0303 -15.9526 0.0000 C 0 0 0 0 0 0 0 0 0 20.0657 -16.7740 0.0000 C 0 0 0 0 0 0 0 0 0 20.8581 -16.9942 0.0000 C 0 0 0 0 0 0 0 0 0 21.3122 -16.3087 0.0000 N 0 0 0 0 0 0 0 0 0 20.8006 -15.6650 0.0000 N 0 0 3 0 0 0 0 0 0 21.0215 -14.8701 0.0000 C 0 0 0 0 0 0 0 0 0 21.8203 -14.6639 0.0000 C 0 0 0 0 0 0 0 0 0 22.3967 -15.2535 0.0000 C 0 0 0 0 0 0 0 0 0 23.1949 -15.0479 0.0000 C 0 0 0 0 0 0 0 0 0 23.4165 -14.2523 0.0000 C 0 0 0 0 0 0 0 0 0 22.8336 -13.6623 0.0000 C 0 0 0 0 0 0 0 0 0 22.0376 -13.8711 0.0000 C 0 0 0 0 0 0 0 0 0 23.7725 -15.6370 0.0000 F 0 0 0 0 0 0 0 0 0 15.3942 -17.4347 0.0000 O 0 0 0 0 0 0 0 0 0 14.8714 -18.0729 0.0000 C 0 0 0 0 0 0 0 0 0 14.0572 -17.9393 0.0000 C 0 0 0 0 0 0 0 0 0 13.5344 -18.5774 0.0000 O 0 0 0 0 0 0 0 0 0 12.7203 -18.4437 0.0000 C 0 0 0 0 0 0 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 14 15 2 0 0 0 32 33 1 0 0 0 M END > 6.30980391997149 > 6.3767507096021 $$$$ 11280715422D 1 1.00000 0.00000 0 39 42 0 0 0 999 V2000 -0.3083 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0.3750 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3083 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6833 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -1.7917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3625 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3750 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7417 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6833 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0583 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.7375 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 4.7417 2.5083 0.0000 S 0 0 0 0 0 0 0 0 0 4.5042 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7458 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4333 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 5.7792 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0583 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 1.7250 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 0.6083 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.0417 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8000 -0.6042 0.0000 N 0 0 3 0 0 0 0 0 0 -2.3750 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1208 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4917 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8000 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3750 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0583 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 19 7 2 0 0 0 20 9 1 0 0 0 21 29 1 0 0 0 22 14 1 0 0 0 23 21 1 0 0 0 24 22 2 0 0 0 25 17 1 0 0 0 26 18 2 0 0 0 27 26 1 0 0 0 28 14 2 0 0 0 29 32 2 0 0 0 30 23 1 0 0 0 31 15 1 0 0 0 32 20 1 0 0 0 33 35 1 0 0 0 34 12 1 0 0 0 35 24 1 0 0 0 36 33 1 0 0 0 37 33 1 0 0 0 38 34 1 0 0 0 39 38 1 0 0 0 12 8 1 0 0 0 19 4 1 0 0 0 21 15 2 0 0 0 25 27 2 0 0 0 M END > 6.55752023093555 > 6.88272870434424 $$$$ 08180812472D 1 1.00000 0.00000 0 29 32 0 0 0 999 V2000 1.4015 -4.5760 0.0000 C 0 0 0 0 0 0 0 0 0 1.4002 -5.4040 0.0000 N 0 0 0 0 0 0 0 0 0 2.1135 -5.8170 0.0000 C 0 0 0 0 0 0 0 0 0 2.8331 -5.4035 0.0000 N 0 0 0 0 0 0 0 0 0 2.8299 -4.5721 0.0000 C 0 0 0 0 0 0 0 0 0 2.1116 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 3.5427 -4.1558 0.0000 N 0 0 0 0 0 0 0 0 0 2.1076 -3.3377 0.0000 C 0 0 0 0 0 0 0 0 0 2.8205 -2.9217 0.0000 N 0 0 0 0 0 0 0 0 0 2.8166 -2.0964 0.0000 O 0 0 0 0 0 0 0 0 0 3.5295 -1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0.6864 -4.1639 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0281 -4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7420 -4.1631 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7355 -5.8138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0245 -5.3989 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4557 -5.4019 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4601 -4.5779 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2452 -4.3274 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7260 -4.9967 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2380 -5.6607 0.0000 N 0 0 3 0 0 0 0 0 0 -2.6561 -6.3736 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4813 -6.3682 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8853 -5.6492 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7098 -5.6435 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1280 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7157 -7.0759 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8924 -7.0781 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1175 -4.9259 0.0000 F 0 0 0 0 0 0 0 0 0 14 18 1 0 0 0 5 7 1 0 0 0 17 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 13 1 0 0 0 17 18 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 4 5 1 0 0 0 9 10 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 17 1 0 0 0 2 3 1 0 0 0 21 22 1 0 0 0 10 11 1 0 0 0 22 23 1 0 0 0 5 6 2 0 0 0 23 24 2 0 0 0 1 12 1 0 0 0 24 25 1 0 0 0 6 1 1 0 0 0 25 26 2 0 0 0 12 13 1 0 0 0 26 27 1 0 0 0 1 2 2 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 13 14 2 0 0 0 25 29 1 0 0 0 M END > 7.88605664769316 > 7.56863623584101 $$$$ 11280715522D 1 1.00000 0.00000 0 20 22 0 0 0 999 V2000 2.9402 -4.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9391 -5.4607 0.0000 C 0 0 0 0 0 0 0 0 0 3.6539 -5.8735 0.0000 C 0 0 0 0 0 0 0 0 0 3.6521 -4.2205 0.0000 C 0 0 0 0 0 0 0 0 0 4.3675 -4.6297 0.0000 C 0 0 0 0 0 0 0 0 0 4.3663 -5.4627 0.0000 C 0 0 0 0 0 0 0 0 0 5.0832 -5.8780 0.0000 N 0 0 0 0 0 0 0 0 0 5.8058 -5.4648 0.0000 C 0 0 0 0 0 0 0 0 0 5.8070 -4.6317 0.0000 N 0 0 0 0 0 0 0 0 0 5.0856 -4.2119 0.0000 C 0 0 0 0 0 0 0 0 0 5.0856 -3.3869 0.0000 N 0 0 0 0 0 0 0 0 0 5.8001 -2.9744 0.0000 C 0 0 0 0 0 0 0 0 0 6.5110 -3.3882 0.0000 C 0 0 0 0 0 0 0 0 0 7.2250 -2.9764 0.0000 C 0 0 0 0 0 0 0 0 0 7.2255 -2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 6.5060 -1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 5.7949 -2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 2.2257 -4.2210 0.0000 N 0 0 0 0 0 0 0 0 0 7.9392 -3.3893 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5113 -4.6336 0.0000 C 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 5 6 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 2 3 2 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 1 2 1 0 0 0 14 15 2 0 0 0 5 4 1 0 0 0 15 16 1 0 0 0 4 1 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 10 2 0 0 0 1 18 1 0 0 0 6 7 2 0 0 0 14 19 1 0 0 0 7 8 1 0 0 0 18 20 1 0 0 0 M END > 8.39794000867204 > 6.05060999335509 $$$$ 05080814032D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 13.2386 -8.4131 0.0000 N 0 0 0 0 0 0 0 0 0 13.9555 -7.9994 0.0000 C 0 0 0 0 0 0 0 0 0 13.9527 -7.1682 0.0000 N 0 0 0 0 0 0 0 0 0 13.2368 -6.7588 0.0000 C 0 0 0 0 0 0 0 0 0 12.5233 -7.9999 0.0000 N 0 0 3 0 0 0 0 0 0 12.5245 -7.1749 0.0000 C 0 0 0 0 0 0 0 0 0 11.7403 -6.9188 0.0000 C 0 0 0 0 0 0 0 0 0 11.2543 -7.5854 0.0000 C 0 0 0 0 0 0 0 0 0 11.7383 -8.2535 0.0000 C 0 0 0 0 0 0 0 0 0 13.2330 -5.9332 0.0000 N 0 0 0 0 0 0 0 0 0 13.9461 -5.5171 0.0000 C 0 0 0 0 0 0 0 0 0 14.6607 -5.9314 0.0000 C 0 0 0 0 0 0 0 0 0 14.6481 -4.2802 0.0000 C 0 0 0 0 0 0 0 0 0 13.9384 -4.6980 0.0000 C 0 0 0 0 0 0 0 0 0 15.3699 -4.6896 0.0000 C 0 0 0 0 0 0 0 0 0 15.3727 -5.5119 0.0000 C 0 0 0 0 0 0 0 0 0 11.4864 -6.1332 0.0000 C 0 0 0 0 0 0 0 0 0 10.6791 -5.9604 0.0000 N 0 0 3 0 0 0 0 0 0 16.0827 -4.2728 0.0000 O 0 0 0 0 0 0 0 0 0 16.0903 -5.9203 0.0000 Cl 0 0 0 0 0 0 0 0 0 16.0781 -3.4472 0.0000 C 0 0 0 0 0 0 0 0 0 16.7907 -3.0304 0.0000 C 0 0 0 0 0 0 0 0 0 17.5052 -3.4399 0.0000 C 0 0 0 0 0 0 0 0 0 18.2173 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 18.2131 -2.1973 0.0000 C 0 0 0 0 0 0 0 0 0 17.4908 -1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 16.7816 -2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 18.9344 -3.4329 0.0000 F 0 0 0 0 0 0 0 0 0 10.1779 -6.6110 0.0000 C 0 0 0 0 0 0 0 0 0 9.3505 -6.6239 0.0000 C 0 0 0 0 0 0 0 0 0 10.4865 -5.1584 0.0000 C 0 0 0 0 0 0 0 0 0 8.8242 -5.9896 0.0000 N 0 0 0 0 0 0 0 0 0 9.7358 -4.8113 0.0000 C 0 0 0 0 0 0 0 0 0 8.9979 -5.1836 0.0000 C 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 17 18 1 0 0 0 8 9 2 0 0 0 15 19 1 0 0 0 9 5 1 0 0 0 16 20 1 0 0 0 4 6 1 0 0 0 19 21 1 0 0 0 4 10 1 0 0 0 21 22 1 0 0 0 5 6 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 1 2 2 0 0 0 24 25 2 0 0 0 11 12 2 0 0 0 25 26 1 0 0 0 12 16 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 5 1 1 0 0 0 24 28 1 0 0 0 15 13 1 0 0 0 18 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 13 14 2 0 0 0 18 31 1 0 0 0 14 11 1 0 0 0 30 32 1 0 0 0 15 16 2 0 0 0 31 33 1 0 0 0 32 34 1 0 0 0 33 34 1 0 0 0 M END > 7.31875876262441 > 7.38721614328026 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 1 0 999 V2000 -2.0328 -2.8460 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0952 -1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5491 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2981 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2609 -2.5554 0.0000 N 0 0 3 0 0 0 0 0 0 -0.5276 -2.9348 0.0000 N 0 0 0 0 0 0 0 0 0 0.1691 -2.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0.1278 -1.6589 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6060 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3864 -0.7383 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6467 -0.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0.0466 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0.7813 -0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0.6949 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0.0052 0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 1.4355 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 1.4709 0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 2.2632 -0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 2.7174 0.5214 0.0000 N 0 0 0 0 0 0 0 0 0 2.2058 1.1651 0.0000 N 0 0 3 0 0 0 0 0 0 2.4267 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 3.2255 2.1662 0.0000 C 0 0 0 0 0 0 0 0 0 3.8019 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 4.6000 1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 4.8216 2.5778 0.0000 C 0 0 0 0 0 0 0 0 0 4.2387 3.1678 0.0000 C 0 0 0 0 0 0 0 0 0 3.4427 2.9590 0.0000 C 0 0 0 0 0 0 0 0 0 5.1778 1.1932 0.0000 F 0 0 0 0 0 0 0 0 0 -3.2005 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7234 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5375 -1.1091 0.0000 C 0 0 2 0 0 0 0 0 0 -4.8255 -0.3398 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6358 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1621 -0.8405 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8723 -1.6140 0.0000 N 0 0 0 0 0 0 0 0 0 -5.0562 -1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 31 30 1 1 0 0 31 32 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 M END > 7.08092190762393 > 7.22184874961636 $$$$ CDK 9/16/09,9:50 32 35 0 0 0 0 0 0 0 0999 V2000 9.6944 -8.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 -9.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4081 -9.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1245 -9.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1216 -8.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4063 -7.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8324 -7.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8293 -6.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8396 -9.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4038 -6.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6881 -6.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6890 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9741 -5.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2599 -5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2650 -6.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9805 -6.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5533 -7.0075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5437 -5.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 -4.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 -4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -3.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 -2.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -3.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 -4.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 -4.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5484 -8.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2613 -7.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9756 -8.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6880 -7.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6854 -6.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9644 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2549 -6.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 5 7 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 6 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 7 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 1 2 2 0 0 0 0 27 28 2 0 0 0 0 13 14 2 0 0 0 0 28 29 1 0 0 0 0 3 4 2 0 0 0 0 29 30 2 0 0 0 0 14 15 1 0 0 0 0 30 31 1 0 0 0 0 7 8 2 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 M END > 7.11918640771921 > 6.11013827874181 $$$$ SciTegic03151118422D 25 26 0 0 0 0 999 V2000 7.4282 6.0000 0.0000 C 0 0 8.2942 3.5000 0.0000 C 0 0 6.5622 6.5000 0.0000 C 0 0 8.2942 4.5000 0.0000 C 0 0 0.5000 3.0000 0.0000 C 0 0 0.5000 2.0000 0.0000 C 0 0 1.3660 3.5000 0.0000 C 0 0 2.2321 2.0000 0.0000 C 0 0 4.8301 4.5000 0.0000 C 0 0 6.5622 3.5000 0.0000 C 0 0 4.8301 1.5000 0.0000 C 0 0 1.3660 1.5000 0.0000 C 0 0 2.2321 3.0000 0.0000 C 0 0 4.8301 3.5000 0.0000 C 0 0 5.6962 3.0000 0.0000 C 0 0 5.6962 5.0000 0.0000 C 0 0 6.5622 4.5000 0.0000 C 0 0 3.9641 3.0000 0.0000 C 0 0 1.3660 0.5000 0.0000 I 0 0 5.6962 2.0000 0.0000 N 0 0 3.9641 2.0000 0.0000 N 0 0 3.0981 3.5000 0.0000 N 0 0 5.6962 6.0000 0.0000 O 0 0 7.4282 5.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 3 1 0 2 4 1 0 3 23 1 0 4 24 1 0 5 6 2 0 5 7 1 0 6 12 1 0 7 13 2 0 8 12 2 0 8 13 1 0 9 14 2 0 9 16 1 0 10 15 2 0 10 17 1 0 11 20 2 0 11 21 1 0 12 19 1 0 13 22 1 0 14 15 1 0 14 18 1 0 15 20 1 0 16 17 2 0 16 23 1 0 17 24 1 0 18 21 2 0 18 22 1 0 M END > 9.19382002601611 > 7.16115090926274 $$$$ 11280715422D 1 1.00000 0.00000 0 38 41 0 0 0 999 V2000 -0.3333 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3333 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0500 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7625 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -1.8667 0.0000 N 0 0 0 0 0 0 0 0 0 3.9542 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0500 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0.3750 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4833 -0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 3.2375 2.2958 0.0000 S 0 0 0 0 0 0 0 0 0 1.8167 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7625 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 2.5167 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2000 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 1.8125 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.7375 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 3.9000 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 1.0917 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9208 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6458 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2000 -1.4542 0.0000 O 0 0 0 0 0 0 0 0 0 1.8000 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 0.6333 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.0792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0750 -0.6375 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4875 -1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3583 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 5.3792 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0750 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4875 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 12 1 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 6 1 0 0 0 12 16 1 0 0 0 13 4 1 0 0 0 14 6 2 0 0 0 15 13 3 0 0 0 16 27 1 0 0 0 17 19 1 0 0 0 18 11 1 0 0 0 19 23 2 0 0 0 20 7 2 0 0 0 21 8 2 0 0 0 22 8 1 0 0 0 23 10 1 0 0 0 24 18 1 0 0 0 25 24 2 0 0 0 26 18 2 0 0 0 27 29 2 0 0 0 28 17 1 0 0 0 29 23 1 0 0 0 30 32 1 0 0 0 31 14 1 0 0 0 32 25 1 0 0 0 33 34 1 0 0 0 34 22 2 0 0 0 35 21 1 0 0 0 36 30 1 0 0 0 37 30 1 0 0 0 38 31 1 0 0 0 14 9 1 0 0 0 20 4 1 0 0 0 16 17 2 0 0 0 33 35 2 0 0 0 M END > 6.39469495385889 > 6.45842075605342 $$$$ SciTegic01161211242D 40 45 0 0 0 0 999 V2000 10.4829 -2.1083 0.0000 N 0 0 11.1949 -1.7000 0.0000 C 0 0 11.1949 -0.8750 0.0000 N 0 0 10.4829 -0.4583 0.0000 C 0 0 9.7708 -1.7000 0.0000 C 0 0 9.7709 -0.8704 0.0000 C 0 0 8.9819 -0.6140 0.0000 C 0 0 8.4942 -1.2852 0.0000 C 0 0 8.9818 -1.9562 0.0000 N 0 0 10.4848 0.3667 0.0000 N 0 0 11.2003 0.7775 0.0000 C 0 0 11.9117 0.3609 0.0000 C 0 0 11.9106 2.0110 0.0000 C 0 0 11.1985 1.5985 0.0000 C 0 0 12.6291 1.5969 0.0000 C 0 0 12.6264 0.7729 0.0000 C 0 0 13.4093 0.5157 0.0000 C 0 0 13.8959 1.1808 0.0000 N 0 0 13.4136 1.8489 0.0000 N 0 0 13.6711 2.6327 0.0000 C 0 0 14.4786 2.8017 0.0000 C 0 0 15.0288 2.1833 0.0000 C 0 0 15.8357 2.3517 0.0000 C 0 0 16.0938 3.1362 0.0000 C 0 0 15.5390 3.7525 0.0000 C 0 0 14.7342 3.5809 0.0000 C 0 0 7.6692 -1.2852 0.0000 N 0 0 7.2567 -1.9996 0.0000 C 0 0 6.4317 -1.9996 0.0000 O 0 0 7.6692 -2.7141 0.0000 O 0 0 8.7270 0.1706 0.0000 C 0 0 9.2791 0.7837 0.0000 C 0 0 6.0192 -2.7141 0.0000 C 0 0 5.1942 -2.7141 0.0000 C 0 0 4.7817 -3.4285 0.0000 N 0 0 3.9596 -3.4238 0.0000 C 0 0 3.5472 -4.1342 0.0000 C 0 0 3.9562 -4.8511 0.0000 C 0 0 4.7821 -4.8531 0.0000 C 0 0 5.1991 -4.1381 0.0000 C 0 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 29 33 1 0 1 2 2 0 33 34 1 0 2 3 1 0 34 35 1 0 35 36 1 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 17 18 2 0 35 40 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 M END > 7.42021640338319 > 7.55284196865778 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 8.6444 -25.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6432 -26.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3581 -26.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3563 -24.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0716 -25.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0724 -26.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7877 -26.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5027 -26.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4980 -25.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7821 -24.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9284 -26.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -26.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9298 -24.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9296 -24.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7777 -24.0489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4900 -23.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2020 -24.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9138 -23.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9099 -22.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1882 -22.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4794 -22.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6201 -22.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3760 -22.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7009 -21.5662 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5067 -21.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9233 -22.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7478 -22.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1567 -21.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7351 -20.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9119 -20.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 -26.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 -26.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0706 -26.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -26.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -26.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -27.3455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -27.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -27.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -27.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1809 -21.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 22 23 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 23 26 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 19 22 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 3 6 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 6 7 1 0 0 0 0 12 31 1 0 0 0 0 10 15 1 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 36 39 1 0 0 0 0 18 19 2 0 0 0 0 20 40 1 0 0 0 0 M END > 7.49485002168009 > 7.49485002168009 $$$$ SciTegic01161211222D 21 22 0 0 0 0 999 V2000 7.1941 -24.2293 0.0000 C 0 0 6.4676 -23.8160 0.0000 C 0 0 3.6117 -23.8160 0.0000 C 0 0 5.7536 -24.2293 0.0000 C 0 0 3.6117 -22.9892 0.0000 C 0 0 4.3256 -24.2293 0.0000 C 0 0 7.1941 -25.0560 0.0000 O 0 0 5.0396 -23.8160 0.0000 C 0 0 4.3256 -22.5759 0.0000 C 0 0 7.9081 -23.8160 0.0000 O 0 0 2.8977 -24.2293 0.0000 O 0 0 5.0396 -22.9892 0.0000 C 0 0 2.8977 -22.5759 0.0000 O 0 0 8.6220 -24.2293 0.0000 C 0 0 10.0541 -24.2293 0.0000 C 0 0 9.3360 -23.8160 0.0000 C 0 0 10.0500 -25.0560 0.0000 C 0 0 10.7640 -23.8117 0.0000 C 0 0 11.4779 -24.2209 0.0000 C 0 0 10.7640 -25.4694 0.0000 C 0 0 11.4820 -25.0518 0.0000 C 0 0 2 1 1 0 3 6 2 0 4 2 2 0 5 3 1 0 6 8 1 0 7 1 2 0 8 4 1 0 9 12 1 0 10 1 1 0 11 3 1 0 12 8 2 0 13 5 1 0 14 10 1 0 15 16 1 0 16 14 1 0 17 15 2 0 18 15 1 0 19 18 2 0 20 17 1 0 21 19 1 0 9 5 2 0 21 20 2 0 M END > 5.99783393824349 > 5.87647501905727 $$$$ 11280715482D 1 1.00000 0.00000 0 32 36 0 0 0 999 V2000 1.9542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 -2.7042 0.0000 N 0 0 3 0 0 0 0 0 0 2.6667 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 0.8583 0.0000 N 0 0 3 0 0 0 0 0 0 1.1667 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6875 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 6.0750 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 1.1667 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 -1.8792 0.0000 N 0 0 0 0 0 0 0 0 0 2.6667 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 4.8042 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 -0.6417 0.0000 N 0 0 0 0 0 0 0 0 0 3.3792 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 5.8417 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 5.2917 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5500 -2.9917 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3833 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4917 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0.1125 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7958 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 12 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 15 2 0 0 0 8 2 1 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 18 2 0 0 0 12 17 2 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 15 11 1 0 0 0 16 4 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 13 1 0 0 0 20 19 2 0 0 0 21 6 1 0 0 0 22 5 1 0 0 0 23 16 1 0 0 0 24 21 1 0 0 0 25 24 1 0 0 0 26 23 2 0 0 0 27 23 1 0 0 0 28 22 1 0 0 0 29 25 1 0 0 0 30 27 2 0 0 0 31 26 1 0 0 0 32 30 1 0 0 0 6 8 2 0 0 0 10 14 2 0 0 0 11 12 1 0 0 0 7 4 1 0 0 0 31 32 2 0 0 0 M END > 6.02227639471115 > 5.85387196432176 $$$$ SciTegic01161211253D 28 30 0 0 0 0 999 V2000 -0.5014 -0.0666 0.0000 C 0 0 -0.5026 -0.8940 0.0000 C 0 0 0.2122 -1.3069 0.0000 C 0 0 0.2104 0.3461 0.0000 C 0 0 0.9258 -0.0630 0.0000 C 0 0 0.9266 -0.8898 0.0000 C 0 0 1.6419 -1.3008 0.0000 N 0 0 2.3569 -0.8860 0.0000 C 0 0 2.3521 -0.0561 0.0000 N 0 0 1.6362 0.3512 0.0000 C 0 0 -1.2160 0.3457 0.0000 O 0 0 -1.2174 -1.3059 0.0000 O 0 0 -1.9315 -0.8929 0.0000 C 0 0 1.6319 1.1761 0.0000 N 0 0 2.3441 1.5924 0.0000 C 0 0 3.0562 1.1803 0.0000 C 0 0 3.7680 1.5959 0.0000 C 0 0 3.7640 2.4218 0.0000 C 0 0 3.0424 2.8303 0.0000 C 0 0 2.3335 2.4123 0.0000 C 0 0 -1.9304 -0.0670 0.0000 C 0 0 -2.6449 0.3454 0.0000 C 0 0 -3.3593 -0.0673 0.0000 C 0 0 -4.0739 0.3450 0.0000 N 0 0 -3.3591 -0.8923 0.0000 O 0 0 -4.7883 -0.0677 0.0000 O 0 0 4.4757 2.8390 0.0000 F 0 0 4.4844 1.1869 0.0000 Cl 0 0 3 6 2 0 10 14 1 0 6 7 1 0 14 15 1 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 11 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 23 24 1 0 2 3 1 0 23 25 2 0 2 12 1 0 24 26 1 0 5 6 1 0 18 27 1 0 12 13 1 0 17 28 1 0 M END > 8.14874165128093 > 7.97469413473523 $$$$ 05080814042D 1 1.00000 0.00000 0 35 38 0 0 0 999 V2000 -3.4940 -9.0382 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4953 -9.8658 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7823 -10.2788 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7843 -8.6255 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0662 -9.0343 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0651 -9.8617 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3493 -10.2726 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6338 -9.8574 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6389 -9.0268 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3554 -8.6196 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3600 -7.7946 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7883 -7.8005 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6479 -7.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0.0643 -7.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0.7759 -7.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0.7718 -6.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0.0499 -6.1402 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6588 -6.5584 0.0000 C 0 0 0 0 0 0 0 0 0 1.4833 -6.1310 0.0000 O 0 0 0 0 0 0 0 0 0 1.4926 -7.7831 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.2006 -6.5385 0.0000 C 0 0 0 0 0 0 0 0 0 2.9122 -6.1210 0.0000 C 0 0 0 0 0 0 0 0 0 3.6265 -6.5319 0.0000 N 0 0 0 0 0 0 0 0 0 4.3376 -6.1151 0.0000 C 0 0 0 0 0 0 0 0 0 4.3322 -5.2892 0.0000 C 0 0 0 0 0 0 0 0 0 3.6099 -4.8819 0.0000 C 0 0 0 0 0 0 0 0 0 2.9018 -5.3011 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5046 -7.3913 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2172 -7.8071 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9335 -7.3980 0.0000 N 0 0 3 0 0 0 0 0 0 -5.6460 -7.8138 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9373 -6.5730 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2249 -6.1572 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6537 -6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6576 -5.3388 0.0000 O 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 5 4 2 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 4 1 1 0 0 0 15 20 1 0 0 0 9 10 2 0 0 0 19 21 1 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 2 3 1 0 0 0 24 25 2 0 0 0 4 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 3 6 2 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 6 7 1 0 0 0 30 31 1 0 0 0 14 15 1 0 0 0 30 32 1 0 0 0 1 2 2 0 0 0 32 33 2 0 0 0 15 16 2 0 0 0 32 34 1 0 0 0 7 8 2 0 0 0 34 35 1 0 0 0 M END > 7.45593195564972 > 8.39794000867204 $$$$ 05080814032D 1 1.00000 0.00000 0 38 43 0 1 0 999 V2000 2.2098 -19.7331 0.0000 C 0 0 0 0 0 0 0 0 0 2.1461 -18.3938 0.0000 C 0 0 0 0 0 0 0 0 0 1.6946 -19.0860 0.0000 C 0 0 0 0 0 0 0 0 0 2.9457 -18.6148 0.0000 C 0 0 0 0 0 0 0 0 0 2.9818 -19.4423 0.0000 N 0 0 3 0 0 0 0 0 0 3.7163 -19.8211 0.0000 N 0 0 0 0 0 0 0 0 0 4.4105 -19.3737 0.0000 C 0 0 0 0 0 0 0 0 0 4.3699 -18.5429 0.0000 N 0 0 0 0 0 0 0 0 0 3.6350 -18.1683 0.0000 C 0 0 0 0 0 0 0 0 0 1.8546 -17.6217 0.0000 C 0 0 0 0 0 0 0 0 0 3.5950 -17.3436 0.0000 N 0 0 0 0 0 0 0 0 0 4.2902 -16.8950 0.0000 C 0 0 0 0 0 0 0 0 0 5.0261 -17.2757 0.0000 C 0 0 0 0 0 0 0 0 0 4.9360 -15.6313 0.0000 C 0 0 0 0 0 0 0 0 0 4.2494 -16.0771 0.0000 C 0 0 0 0 0 0 0 0 0 5.6784 -16.0077 0.0000 C 0 0 0 0 0 0 0 0 0 5.7126 -16.8296 0.0000 C 0 0 0 0 0 0 0 0 0 6.5072 -17.0478 0.0000 C 0 0 0 0 0 0 0 0 0 6.9634 -16.3612 0.0000 N 0 0 0 0 0 0 0 0 0 6.4488 -15.7203 0.0000 N 0 0 3 0 0 0 0 0 0 6.6724 -14.9231 0.0000 C 0 0 0 0 0 0 0 0 0 7.4694 -14.7156 0.0000 C 0 0 0 0 0 0 0 0 0 8.0457 -15.3064 0.0000 C 0 0 0 0 0 0 0 0 0 8.8466 -15.0994 0.0000 C 0 0 0 0 0 0 0 0 0 9.0662 -14.3058 0.0000 C 0 0 0 0 0 0 0 0 0 8.4829 -13.7148 0.0000 C 0 0 0 0 0 0 0 0 0 7.6890 -13.9252 0.0000 C 0 0 0 0 0 0 0 0 0 9.4243 -15.6895 0.0000 F 0 0 0 0 0 0 0 0 0 1.0408 -17.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0.5185 -18.1284 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2952 -17.9958 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5832 -17.2221 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3927 -17.0878 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9234 -17.7246 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6333 -18.4983 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8129 -18.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0.8684 -19.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0.4895 -19.8590 0.0000 C 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 31 30 1 6 0 0 31 32 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 3 37 1 0 0 0 7 8 1 0 0 0 37 38 1 0 0 0 M END > 6.36653154442041 > 6.60205999132796 $$$$ CDK 9/16/09,9:58 38 41 0 0 0 0 0 0 0 0999 V2000 14.8160 -17.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8398 -18.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5682 -18.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5084 -16.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2373 -17.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2669 -18.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9977 -18.5383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6995 -18.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6658 -17.2668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9346 -16.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9015 -16.0587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0866 -16.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3865 -17.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6747 -17.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9615 -17.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2483 -17.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5326 -17.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8180 -17.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1024 -17.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3877 -17.0130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 -16.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 -16.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 -17.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5995 -15.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3284 -16.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0260 -15.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9934 -14.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2572 -14.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5627 -14.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6908 -14.2938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.4029 -13.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2606 -13.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1210 -14.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1206 -14.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8323 -13.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8268 -13.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1037 -12.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3950 -13.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 10 11 1 0 0 0 0 11 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 2 0 0 0 0 1 12 1 0 0 0 0 25 26 1 0 0 0 0 5 6 1 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 3 6 2 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 13 14 1 0 0 0 0 27 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 30 32 2 0 0 0 0 1 2 2 0 0 0 0 30 33 2 0 0 0 0 15 16 1 0 0 0 0 31 34 2 0 0 0 0 7 8 2 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 5 4 2 0 0 0 0 36 37 1 0 0 0 0 17 18 1 0 0 0 0 37 38 2 0 0 0 0 38 31 1 0 0 0 0 M END > 7.03151705144607 > 6.83268266525182 $$$$ SciTegic01161211263D 45 51 0 0 0 0 999 V2000 -3.6225 -15.5051 0.0000 N 0 0 -3.6236 -16.3325 0.0000 C 0 0 -2.9088 -16.7455 0.0000 N 0 0 -2.9106 -15.0924 0.0000 C 0 0 -2.1951 -15.5015 0.0000 C 0 0 -2.1902 -16.3325 0.0000 C 0 0 -1.3984 -16.5848 0.0000 N 0 0 -0.9138 -15.9095 0.0000 N 0 0 -1.4063 -15.2401 0.0000 C 0 0 -2.9131 -14.2673 0.0000 N 0 0 -1.1581 -14.4584 0.0000 C 0 0 -0.3507 -14.2832 0.0000 C 0 0 -1.4658 -13.0668 0.0000 C 0 0 -1.7124 -13.8520 0.0000 C 0 0 -1.1411 -17.3657 0.0000 C 0 0 2 0 0 0 -1.6917 -17.9814 0.0000 C 0 0 -1.4352 -18.7618 0.0000 C 0 0 -0.6276 -18.9329 0.0000 C 0 0 2 0 0 0 -0.0771 -18.3172 0.0000 C 0 0 -0.3339 -17.5303 0.0000 C 0 0 -0.3719 -19.7115 0.0000 N 0 0 -0.9249 -20.3252 0.0000 C 0 0 -0.6712 -21.1064 0.0000 C 0 0 0.1356 -21.2807 0.0000 N 0 0 0.6885 -20.6670 0.0000 C 0 0 0.4346 -19.8792 0.0000 C 0 0 -0.6561 -12.8870 0.0000 C 0 0 -0.1056 -13.4969 0.0000 C 0 0 0.6445 -13.1617 0.0000 N 0 0 0.5575 -12.3447 0.0000 C 0 0 -0.2463 -12.1751 0.0000 N 0 0 1.1700 -11.7918 0.0000 C 0 0 1.9549 -12.0456 0.0000 C 0 0 2.1238 -12.8510 0.0000 C 0 0 2.9080 -13.1050 0.0000 C 0 0 3.5213 -12.5518 0.0000 C 0 0 3.3452 -11.7415 0.0000 C 0 0 2.5612 -11.4912 0.0000 C 0 0 2.3845 -10.6854 0.0000 O 0 0 2.9940 -10.1293 0.0000 C 0 0 0.3891 -22.0657 0.0000 C 0 0 1.1959 -22.2387 0.0000 C 0 0 1.4495 -23.0238 0.0000 C 0 0 2.2562 -23.1967 0.0000 O 0 0 2.5098 -23.9818 0.0000 C 0 0 21 22 1 0 4 1 1 0 4 10 1 0 5 6 1 0 11 12 2 0 12 28 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 18 21 1 1 27 28 2 0 2 3 1 0 27 13 1 0 3 6 2 0 13 14 2 0 14 11 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 27 1 0 9 11 1 0 30 32 1 0 15 16 1 0 32 33 1 0 1 2 2 0 33 34 2 0 5 4 2 0 34 35 1 0 6 7 1 0 35 36 2 0 7 8 1 0 36 37 1 0 8 9 2 0 37 38 2 0 38 33 1 0 9 5 1 0 38 39 1 0 15 20 1 0 39 40 1 0 16 17 1 0 24 41 1 0 17 18 1 0 41 42 1 0 18 19 1 0 42 43 1 0 19 20 1 0 43 44 1 0 15 7 1 6 44 45 1 0 M END > 7.07058107428571 > 7.26760624017703 $$$$ 11280715482D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 1.9167 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -3.5500 0.0000 N 0 0 3 0 0 0 0 0 0 1.1375 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 0.0083 0.0000 N 0 0 3 0 0 0 0 0 0 6.0417 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 2.6292 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 4.7750 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0.8792 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -3.8417 0.0000 O 0 0 0 0 0 0 0 0 0 5.2542 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4125 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 5.5125 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8250 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1750 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 12 1 0 0 0 8 16 2 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 19 2 0 0 0 12 18 2 0 0 0 13 2 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 11 1 0 0 0 17 7 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 14 1 0 0 0 21 13 2 0 0 0 22 4 1 0 0 0 23 20 2 0 0 0 24 13 1 0 0 0 25 17 1 0 0 0 26 24 1 0 0 0 27 25 1 0 0 0 28 25 2 0 0 0 29 22 1 0 0 0 30 26 1 0 0 0 31 29 1 0 0 0 32 27 2 0 0 0 33 28 1 0 0 0 34 33 2 0 0 0 2 6 2 0 0 0 10 15 2 0 0 0 12 11 1 0 0 0 8 7 1 0 0 0 32 34 1 0 0 0 M END > 6.02227639471115 > 5.92081875395237 $$$$ 11280715042D 1 1.00000 0.00000 0 26 27 0 0 0 999 V2000 -1.3708 1.7375 0.0000 N 0 3 0 0 0 0 0 0 0 -0.6583 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 7.9167 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 2.5625 0.0000 O 0 5 0 0 0 0 0 0 0 -0.6583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.9167 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 8.0042 -1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 5.7750 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0833 1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 8.6667 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 8.8042 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 -1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 9.2250 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.9167 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 5.7750 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 6.4917 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0.0542 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 7.2042 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 1.4875 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4875 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.0625 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 4.3417 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 18 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 12 1 0 0 0 7 3 1 0 0 0 8 25 1 0 0 0 9 1 2 0 0 0 10 3 2 0 0 0 11 7 1 0 0 0 12 19 1 0 0 0 13 10 1 0 0 0 14 6 2 0 0 0 15 8 2 0 0 0 16 8 1 0 0 0 17 5 1 0 0 0 18 16 1 0 0 0 19 22 2 0 0 0 20 17 1 0 0 0 21 17 2 0 0 0 22 21 1 0 0 0 23 20 2 0 0 0 24 6 1 0 0 0 25 26 1 0 0 0 26 24 1 0 0 0 23 19 1 0 0 0 11 13 2 0 0 0 M CHG 2 1 1 4 -1 M END > 6.53760200210104 > 6.53760200210104 $$$$ SciTegic03161210572D 37 41 0 0 0 0 999 V2000 1.8630 -0.2964 0.0000 C 0 0 2.2728 -1.0151 0.0000 C 0 0 3.0982 -1.0186 0.0000 C 0 0 3.5149 -0.3041 0.0000 C 0 0 3.1000 0.4154 0.0000 C 0 0 2.2759 0.4153 0.0000 C 0 0 3.5077 -1.7348 0.0000 Cl 0 0 4.3399 -0.3061 0.0000 O 0 0 4.7541 0.4074 0.0000 C 0 0 5.5791 0.4054 0.0000 C 0 0 1.0380 -0.2933 0.0000 N 0 0 0.6228 -1.0062 0.0000 C 0 0 -0.2012 -0.9984 0.0000 C 0 0 -0.6163 -1.7105 0.0000 C 0 0 -0.2065 -2.4275 0.0000 N 0 0 0.6228 -2.4279 0.0000 C 0 0 1.0342 -1.7153 0.0000 N 0 0 5.9866 -0.3098 0.0000 C 0 0 6.8108 -0.3122 0.0000 C 0 0 7.2259 0.4018 0.0000 C 0 0 6.8107 1.1197 0.0000 C 0 0 5.9878 1.1185 0.0000 C 0 0 -1.4413 -1.7070 0.0000 C 0 0 -0.6088 -0.2811 0.0000 C 0 0 -1.0186 0.4356 0.0000 C 0 0 7.2212 -1.0279 0.0000 F 0 0 -1.4279 1.1519 0.0000 C 0 0 -1.1524 1.9331 0.0000 N 0 0 -1.8059 2.4365 0.0000 C 0 0 -2.4868 1.9705 0.0000 C 0 0 -2.2538 1.1791 0.0000 S 0 0 -3.2639 2.2472 0.0000 C 0 0 -3.8925 1.7123 0.0000 N 0 0 -4.6822 1.9530 0.0000 C 0 0 -5.1585 1.2794 0.0000 C 0 0 -4.6651 0.6182 0.0000 C 0 0 -3.8838 0.8833 0.0000 C 0 0 10 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 27 28 2 0 1 2 2 0 13 14 1 0 3 7 1 0 14 15 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 27 1 0 3 4 2 0 30 32 1 0 15 16 1 0 32 33 1 0 33 34 1 0 4 8 1 0 16 17 2 0 17 12 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 33 1 0 M END > 7.13076828026902 > 6.95860731484177 $$$$ 11280715422D 1 1.00000 0.00000 0 44 48 0 0 0 999 V2000 0.1792 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0333 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 -1.5167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4208 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6375 -0.1167 0.0000 N 0 0 0 0 0 0 0 0 0 2.0042 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0333 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2458 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6833 -0.4667 0.0000 N 0 0 3 0 0 0 0 0 0 2.6042 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8958 -1.1667 0.0000 N 0 0 3 0 0 0 0 0 0 2.0000 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.3917 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8583 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4625 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2625 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2458 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 1.9917 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2958 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8958 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6833 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2833 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2125 0.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3875 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0833 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6458 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 4.4500 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5000 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6458 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 4.5875 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2458 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6292 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 5.7750 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 34 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 20 2 0 0 0 19 7 2 0 0 0 20 9 1 0 0 0 21 26 1 0 0 0 22 14 1 0 0 0 23 22 2 0 0 0 24 21 1 0 0 0 25 14 2 0 0 0 26 32 2 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 15 1 0 0 0 30 15 1 0 0 0 31 16 1 0 0 0 32 20 1 0 0 0 33 24 1 0 0 0 34 23 1 0 0 0 35 12 1 0 0 0 36 33 1 0 0 0 37 17 1 0 0 0 38 35 1 0 0 0 39 36 2 0 0 0 40 36 1 0 0 0 41 38 1 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 43 1 0 0 0 12 8 1 0 0 0 19 4 1 0 0 0 21 16 2 0 0 0 17 27 1 0 0 0 44 42 2 0 0 0 M END > 6.44369749923271 > 6.26760624017703 $$$$ 08180812472D 1 1.00000 0.00000 0 29 32 0 0 0 999 V2000 13.7225 1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 13.7212 0.3916 0.0000 N 0 0 0 0 0 0 0 0 0 14.4343 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 15.1536 0.3922 0.0000 N 0 0 0 0 0 0 0 0 0 15.1505 1.2233 0.0000 C 0 0 0 0 0 0 0 0 0 14.4323 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 15.8630 1.6394 0.0000 N 0 0 0 0 0 0 0 0 0 14.4283 2.4572 0.0000 C 0 0 0 0 0 0 0 0 0 15.1410 2.8732 0.0000 N 0 0 0 0 0 0 0 0 0 15.1371 3.6983 0.0000 O 0 0 0 0 0 0 0 0 0 15.8498 4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 13.0075 1.6313 0.0000 N 0 0 0 0 0 0 0 0 0 12.2933 1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 11.5796 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 11.5861 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 12.2968 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 10.8661 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 10.8617 1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 10.0769 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 9.5962 0.7987 0.0000 N 0 0 0 0 0 0 0 0 0 10.0841 0.1350 0.0000 N 0 0 3 0 0 0 0 0 0 9.6661 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 8.8411 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 8.4373 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 7.6130 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 7.1949 -0.5602 0.0000 C 0 0 0 0 0 0 0 0 0 7.6071 -1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 8.4301 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 6.3698 -0.5559 0.0000 F 0 0 0 0 0 0 0 0 0 14 18 1 0 0 0 5 7 1 0 0 0 17 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 13 1 0 0 0 17 18 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 4 5 1 0 0 0 9 10 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 17 1 0 0 0 2 3 1 0 0 0 21 22 1 0 0 0 10 11 1 0 0 0 22 23 1 0 0 0 5 6 2 0 0 0 23 24 2 0 0 0 1 12 1 0 0 0 24 25 1 0 0 0 6 1 1 0 0 0 25 26 2 0 0 0 12 13 1 0 0 0 26 27 1 0 0 0 1 2 2 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 13 14 2 0 0 0 26 29 1 0 0 0 M END > 6.98296666070122 > 6.72353819582676 $$$$ SciTegic01091215432D 23 24 0 0 0 0 999 V2000 -0.2107 0.1610 0.0000 C 0 0 -0.9251 -0.2515 0.0000 C 0 0 -0.2107 0.9860 0.0000 O 0 0 0.5038 -0.2515 0.0000 N 0 0 1.2183 0.1610 0.0000 S 0 0 1.9328 -0.2515 0.0000 C 0 0 2.6472 0.1610 0.0000 C 0 0 3.3617 -0.2515 0.0000 C 0 0 2.6472 -1.4890 0.0000 C 0 0 1.9328 -1.0765 0.0000 C 0 0 -1.7258 0.9815 0.0000 C 0 0 -2.5328 1.1530 0.0000 N 0 0 -2.9453 0.4386 0.0000 C 0 0 -2.3933 -0.1745 0.0000 C 0 0 -1.6396 0.1610 0.0000 N 0 0 -2.5648 -0.9815 0.0000 N 0 3 -1.9517 -1.5335 0.0000 O 0 0 -3.3617 -1.1950 0.0000 O 0 5 -1.1127 1.5335 0.0000 C 0 0 0.8058 0.8755 0.0000 O 0 0 1.4318 0.9579 0.0000 O 0 0 3.3617 -1.0765 0.0000 C 0 0 4.0762 -1.4890 0.0000 F 0 0 1 2 1 0 1 3 2 0 1 4 1 0 6 7 1 0 7 8 2 0 8 22 1 0 22 9 2 0 9 10 1 0 6 10 2 0 5 6 1 0 4 5 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 16 17 2 0 16 18 1 0 14 16 1 0 11 19 1 0 2 15 1 0 5 20 2 0 5 21 2 0 22 23 1 0 M CHG 2 16 1 18 -1 M END > 6.4089353929735 > 5.8153085691824 $$$$ SciTegic01161211263D 43 49 0 0 0 0 999 V2000 4.8956 -10.7902 0.0000 N 0 0 5.6120 -10.3769 0.0000 C 0 0 5.6091 -9.5463 0.0000 N 0 0 4.8938 -9.1372 0.0000 C 0 0 4.1807 -10.3773 0.0000 C 0 0 4.1820 -9.5484 0.0000 C 0 0 3.3940 -9.2911 0.0000 S 0 0 2.9057 -9.9610 0.0000 C 0 0 3.3920 -10.6322 0.0000 C 0 0 4.8919 -8.3122 0.0000 N 0 0 2.0807 -9.9598 0.0000 C 0 0 1.2542 -9.9542 0.0000 C 0 0 0.4292 -9.9486 0.0000 C 0 0 2 0 0 0 -0.0526 -9.2733 0.0000 C 0 0 -0.8389 -9.5229 0.0000 C 0 0 2 0 0 0 -0.8445 -10.3479 0.0000 C 0 0 -0.0616 -10.6081 0.0000 N 0 0 -1.5497 -9.1041 0.0000 O 0 0 -1.5428 -8.2792 0.0000 C 0 0 -2.2538 -7.8607 0.0000 N 0 0 -0.8249 -7.8727 0.0000 O 0 0 -2.2453 -7.0339 0.0000 C 0 0 -2.9522 -6.6155 0.0000 C 0 0 -3.6725 -7.0185 0.0000 O 0 0 -3.6814 -7.8444 0.0000 C 0 0 -2.9700 -8.2674 0.0000 C 0 0 5.6055 -7.8981 0.0000 C 0 0 6.3178 -8.3120 0.0000 C 0 0 6.3091 -6.6620 0.0000 C 0 0 5.5990 -7.0777 0.0000 C 0 0 7.0295 -7.0728 0.0000 C 0 0 7.0339 -7.8967 0.0000 C 0 0 7.8189 -8.1472 0.0000 C 0 0 8.2997 -7.4780 0.0000 N 0 0 7.8114 -6.8147 0.0000 N 0 0 8.2111 -6.0929 0.0000 C 0 0 9.0359 -6.0782 0.0000 C 0 0 9.4566 -6.7866 0.0000 C 0 0 10.2807 -6.7722 0.0000 C 0 0 10.6812 -6.0499 0.0000 C 0 0 10.2515 -5.3407 0.0000 C 0 0 9.4288 -5.3586 0.0000 C 0 0 10.7056 -7.4794 0.0000 F 0 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 28 32 1 0 13 14 1 0 31 29 1 0 2 3 1 0 29 30 2 0 30 27 1 0 31 32 2 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 1 0 7 8 1 0 37 38 2 0 15 18 1 6 38 39 1 0 8 9 2 0 39 40 2 0 18 19 1 0 40 41 1 0 9 5 1 0 41 42 2 0 42 37 1 0 20 19 1 0 39 43 1 0 M END > 7.52287874528034 > 7.52287874528034 $$$$ 11280715212D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 9.1792 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 8.4167 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 9.9417 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 9.1750 -6.1042 0.0000 N 0 0 0 0 0 0 0 0 0 4.5917 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 9.1750 -3.4500 0.0000 N 0 0 0 0 0 0 0 0 0 10.7042 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 11.4792 -3.9000 0.0000 N 0 0 0 0 0 0 0 0 0 5.3542 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 8.4125 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 -3.9042 0.0000 N 0 0 3 0 0 0 0 0 0 7.6500 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 9.9417 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 6.1167 -4.3417 0.0000 N 0 0 0 0 0 0 0 0 0 6.8875 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 9.9417 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 -4.7792 0.0000 S 0 0 0 0 0 0 0 0 0 10.7042 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -5.6667 0.0000 O 0 0 0 0 0 0 0 0 0 7.6500 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 11.4667 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 6.8875 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 12.2292 -3.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5375 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 1.5375 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0.7750 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 10.7000 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 9.9375 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 11.4667 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 14 2 0 0 0 5 10 1 0 0 0 6 5 3 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 8 3 0 0 0 10 15 1 0 0 0 11 2 1 0 0 0 12 22 1 0 0 0 13 2 2 0 0 0 14 3 1 0 0 0 15 16 1 0 0 0 16 13 1 0 0 0 17 7 1 0 0 0 18 28 1 0 0 0 19 17 2 0 0 0 20 10 2 0 0 0 21 11 2 0 0 0 22 6 1 0 0 0 23 19 1 0 0 0 24 16 2 0 0 0 25 23 1 0 0 0 26 12 1 0 0 0 27 12 1 0 0 0 28 27 1 0 0 0 29 26 1 0 0 0 30 31 2 0 0 0 31 17 1 0 0 0 32 30 1 0 0 0 11 4 1 0 0 0 24 21 1 0 0 0 23 32 2 0 0 0 29 18 1 0 0 0 M END > 6.26 > 5.98296666070122 $$$$ 02060813472D 1 1.00000 0.00000 0 36 41 0 0 0 999 V2000 0.6509 -3.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0.6509 -1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0.1640 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0.3948 -0.9541 0.0000 C 0 0 0 0 0 0 0 0 0 1.4324 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 1.4324 -2.8177 0.0000 N 0 0 3 0 0 0 0 0 0 2.1497 -3.2327 0.0000 N 0 0 0 0 0 0 0 0 0 2.8627 -2.8177 0.0000 C 0 0 0 0 0 0 0 0 0 2.8627 -1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 2.1497 -1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 2.1497 -0.7592 0.0000 N 0 0 0 0 0 0 0 0 0 2.8627 -0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 3.5758 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 3.5758 0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 2.8627 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 4.2888 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 4.2888 -0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 5.0746 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 5.5574 0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 5.0746 0.7337 0.0000 N 0 0 3 0 0 0 0 0 0 5.3265 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 6.1412 1.6478 0.0000 C 0 0 0 0 0 0 0 0 0 6.6633 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 7.4780 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 7.7706 1.9046 0.0000 C 0 0 0 0 0 0 0 0 0 7.2527 2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 6.4380 2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 7.9959 0.4967 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4122 -0.7824 0.0000 N 0 0 3 0 0 0 0 0 0 -0.9172 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7441 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6108 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2709 -0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3614 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0984 -0.0115 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0867 -2.1974 0.0000 O 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 30 31 1 0 0 0 5 2 2 0 0 0 29 32 1 0 0 0 2 3 1 0 0 0 31 33 1 0 0 0 3 1 2 0 0 0 32 34 1 0 0 0 2 4 1 0 0 0 33 35 1 0 0 0 34 35 1 0 0 0 5 6 1 0 0 0 31 36 2 0 0 0 M END > 6.10790539730952 > 7.4089353929735 $$$$ CDK 9/16/09,10:0 39 43 0 0 0 0 0 0 0 0999 V2000 17.7320 -24.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5265 -24.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5611 -25.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7878 -25.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2754 -24.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2482 -25.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1963 -26.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8835 -26.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8317 -27.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5187 -28.2495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.2649 -28.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1187 -28.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9246 -27.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7484 -24.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7471 -25.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4601 -25.7062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4581 -24.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4541 -23.2279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7378 -22.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7383 -21.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0227 -21.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3091 -22.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3156 -22.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0318 -23.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -21.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8803 -22.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1633 -21.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1631 -20.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 -20.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7341 -20.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7416 -21.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 -22.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 -22.0350 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6046 -23.2498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.1767 -24.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1773 -25.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9652 -25.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4517 -24.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9643 -24.2044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 5 1 2 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 10 12 2 0 0 0 0 22 25 1 0 0 0 0 3 6 1 0 0 0 0 25 26 1 0 0 0 0 10 13 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 6 7 1 0 0 0 0 28 29 1 0 0 0 0 14 15 2 0 0 0 0 29 30 2 0 0 0 0 2 3 1 0 0 0 0 30 31 1 0 0 0 0 15 16 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 16 36 2 0 0 0 0 31 33 1 0 0 0 0 7 8 1 0 0 0 0 23 34 1 0 0 0 0 35 36 1 0 0 0 0 35 17 2 0 0 0 0 17 14 1 0 0 0 0 3 4 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 35 1 0 0 0 0 38 5 1 0 0 0 0 M END > 8.39794000867204 > 7.06550154875643 $$$$ 11280715422D 1 1.00000 0.00000 0 44 48 0 0 0 999 V2000 -0.9208 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9208 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5750 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2250 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 -1.7875 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5750 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8833 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 1.0375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2250 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5333 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.6750 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 1.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0.3875 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 1.6750 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 4.2167 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1833 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8458 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 1.0167 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3292 0.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.3667 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1375 -0.6542 0.0000 N 0 0 3 0 0 0 0 0 0 -2.8833 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4875 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 3.8042 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7917 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1375 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8833 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 4.6167 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 17 19 1 0 0 0 18 7 2 0 0 0 19 27 1 0 0 0 20 9 1 0 0 0 21 24 2 0 0 0 22 14 1 0 0 0 23 22 2 0 0 0 24 25 1 0 0 0 25 17 1 0 0 0 26 14 2 0 0 0 27 30 2 0 0 0 28 21 1 0 0 0 29 15 1 0 0 0 30 20 1 0 0 0 31 33 1 0 0 0 32 12 1 0 0 0 33 23 1 0 0 0 34 35 2 0 0 0 35 24 1 0 0 0 36 21 1 0 0 0 37 34 1 0 0 0 38 31 1 0 0 0 39 31 1 0 0 0 40 28 1 0 0 0 41 32 1 0 0 0 42 41 1 0 0 0 43 36 2 0 0 0 44 43 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 19 15 2 0 0 0 37 28 2 0 0 0 44 40 2 0 0 0 M END > 7.46852108295774 > 7.08092190762393 $$$$ 05080814042D 1 1.00000 0.00000 0 37 41 0 1 0 999 V2000 9.6094 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 9.6081 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 10.3211 -2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 10.3191 -0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 11.0372 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 11.0383 -1.7858 0.0000 C 0 0 0 0 0 0 0 0 0 11.7541 -2.1967 0.0000 N 0 0 0 0 0 0 0 0 0 12.4696 -1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 12.4645 -0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 11.7480 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 11.7434 0.2812 0.0000 N 0 0 0 0 0 0 0 0 0 10.3152 0.2753 0.0000 O 0 0 0 0 0 0 0 0 0 12.4555 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 13.1677 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 13.8793 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 13.8751 1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 13.1533 1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 12.4446 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 14.5867 1.9447 0.0000 O 0 0 0 0 0 0 0 0 0 14.5959 0.2926 0.0000 Cl 0 0 0 0 0 0 0 0 0 15.3040 1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 16.0155 1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 16.7297 1.5439 0.0000 N 0 0 0 0 0 0 0 0 0 17.4409 1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 17.4355 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 16.7131 3.1938 0.0000 C 0 0 0 0 0 0 0 0 0 16.0051 2.7747 0.0000 C 0 0 0 0 0 0 0 0 0 9.5989 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 8.8863 0.2686 0.0000 C 0 0 1 0 0 0 0 0 0 8.1318 0.6034 0.0000 N 0 0 3 0 0 0 0 0 0 7.5827 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 7.9985 -0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 8.8047 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 7.9579 1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 8.5694 1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 7.1726 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9987 2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 4 1 1 0 0 0 15 20 1 0 0 0 9 10 2 0 0 0 19 21 1 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 2 3 1 0 0 0 24 25 2 0 0 0 4 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 3 6 2 0 0 0 29 28 1 6 0 0 29 30 1 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 1 2 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 29 1 0 0 0 15 16 2 0 0 0 30 34 1 0 0 0 7 8 2 0 0 0 34 35 2 0 0 0 16 17 1 0 0 0 34 36 1 0 0 0 5 4 2 0 0 0 36 37 1 0 0 0 M END > 6.48545224733971 > 8.69897000433602 $$$$ SciTegic05161214222D 24 27 0 0 0 0 999 V2000 -4.5806 1.9375 0.0000 C 0 0 -4.5818 1.1102 0.0000 C 0 0 -3.8669 0.6973 0.0000 C 0 0 -3.1505 1.1106 0.0000 C 0 0 -3.1534 1.9412 0.0000 C 0 0 -3.8687 2.3503 0.0000 C 0 0 -2.4389 0.6967 0.0000 C 0 0 -2.4667 -0.1282 0.0000 N 0 0 -1.6909 -0.4090 0.0000 N 0 0 -1.1842 0.2421 0.0000 C 0 0 -1.6468 0.9251 0.0000 C 0 0 -0.3606 0.2164 0.0000 C 0 0 0.0274 -0.5129 0.0000 C 0 0 0.8512 -0.5405 0.0000 C 0 0 1.2879 0.1605 0.0000 C 0 0 0.8948 0.8907 0.0000 C 0 0 0.0723 0.9147 0.0000 C 0 0 -1.4669 -1.2031 0.0000 C 0 0 -1.9736 -1.8542 0.0000 N 0 0 -1.5110 -2.5373 0.0000 C 0 0 -0.7183 -2.3084 0.0000 C 0 0 -0.6911 -1.4839 0.0000 S 0 0 -1.7918 -3.3130 0.0000 O 0 0 -5.2952 2.3499 0.0000 Cl 0 0 5 6 2 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 M END > 5.27245874297144 > 5.1518108830086 $$$$ 05080814032D 1 1.00000 0.00000 0 34 39 0 0 0 999 V2000 0.6294 -2.9131 0.0000 N 0 0 0 0 0 0 0 0 0 1.3463 -2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 1.3435 -1.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0.6276 -1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0860 -2.5000 0.0000 N 0 0 3 0 0 0 0 0 0 -0.0848 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8689 -1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3549 -2.0856 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8709 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0.6238 -0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 1.3369 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 2.0515 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 2.0389 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 2.7607 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 2.7635 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 3.5465 -0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 4.0276 0.4034 0.0000 N 0 0 0 0 0 0 0 0 0 3.5420 1.0670 0.0000 N 0 0 3 0 0 0 0 0 0 3.7944 1.8531 0.0000 C 0 0 0 0 0 0 0 0 0 4.6014 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 5.1508 1.4140 0.0000 N 0 0 0 0 0 0 0 0 0 5.9571 1.5880 0.0000 C 0 0 0 0 0 0 0 0 0 6.2102 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 5.6508 2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 4.8466 2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1228 -0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9301 -0.4604 0.0000 N 0 0 3 0 0 0 0 0 0 -2.1815 0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9848 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5416 -0.1111 0.0000 C 0 0 3 0 0 0 0 0 0 -3.2892 -0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4801 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3482 0.0648 0.0000 N 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 7 27 1 0 0 0 5 1 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 15 13 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 31 34 1 0 0 0 M END > 7.32790214206428 > 7.45593195564972 $$$$ SciTegic01091215432D 21 22 0 0 0 0 999 V2000 -0.4934 -0.2019 0.0000 C 0 0 -1.2078 0.2106 0.0000 C 0 0 -0.4934 -1.0269 0.0000 O 0 0 0.2211 0.2106 0.0000 N 0 0 0.9356 -0.2019 0.0000 S 0 0 1.6526 0.2063 0.0000 C 0 0 1.6576 1.0312 0.0000 C 0 0 2.3746 1.4394 0.0000 C 0 0 3.0815 0.1975 0.0000 C 0 0 2.3645 -0.2106 0.0000 C 0 0 -1.9223 -0.2019 0.0000 C 0 0 -2.6368 0.2106 0.0000 C 0 0 -3.3513 -0.2019 0.0000 C 0 0 -3.3513 -1.0269 0.0000 C 0 0 -2.6368 -1.4394 0.0000 C 0 0 -1.9223 -1.0269 0.0000 C 0 0 -4.0657 -1.4394 0.0000 F 0 0 1.2209 -0.9759 0.0000 O 0 0 0.5900 -0.9510 0.0000 O 0 0 3.0865 1.0225 0.0000 C 0 0 3.8010 1.4350 0.0000 F 0 0 1 2 1 0 1 3 2 0 1 4 1 0 6 7 1 0 7 8 2 0 8 20 1 0 20 9 2 0 9 10 1 0 6 10 2 0 5 6 1 0 4 5 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 2 0 14 17 1 0 2 11 1 0 5 18 2 0 5 19 2 0 20 21 1 0 M END > 5.28650945690606 > 5.15366288787019 $$$$ CDK 9/16/09,9:45 43 47 0 0 0 0 0 0 0 0999 V2000 10.6639 -20.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6626 -21.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3756 -22.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3736 -20.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0918 -20.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 -21.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8088 -22.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5241 -21.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5191 -20.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8025 -20.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7979 -19.6472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9445 -22.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5100 -19.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2259 -19.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9375 -19.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9333 -18.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2115 -18.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5029 -18.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9491 -20.4790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2350 -20.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9443 -22.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2356 -21.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5201 -20.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8060 -20.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -20.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3771 -20.8945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6623 -20.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -21.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6542 -19.6378 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.6432 -17.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.6340 -17.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2945 -16.6638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.0308 -15.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2058 -15.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9597 -16.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5067 -15.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3290 -15.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8063 -14.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4625 -13.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6366 -13.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1629 -14.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2261 -20.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9380 -20.0454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 12 21 1 0 0 0 0 10 5 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 2 12 1 0 0 0 0 25 26 1 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 11 13 1 0 0 0 0 26 28 1 0 0 0 0 3 6 2 0 0 0 0 15 29 1 0 0 0 0 13 14 2 0 0 0 0 16 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 14 15 1 0 0 0 0 1 2 2 0 0 0 0 15 16 2 0 0 0 0 7 8 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 31 2 0 0 0 0 16 17 1 0 0 0 0 5 4 2 0 0 0 0 36 37 2 0 0 0 0 17 18 2 0 0 0 0 37 38 1 0 0 0 0 18 13 1 0 0 0 0 38 39 2 0 0 0 0 8 9 1 0 0 0 0 39 40 1 0 0 0 0 1 19 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 33 36 1 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 42 43 3 0 0 0 0 9 42 1 0 0 0 0 M END > 7.49485002168009 > 6 $$$$ 11280715422D 1 1.00000 0.00000 0 43 47 0 0 0 999 V2000 3.4042 1.6208 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9708 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3625 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9708 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5875 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2083 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5417 0.8708 0.0000 S 0 0 0 0 0 0 0 0 0 -0.3583 -1.6667 0.0000 N 0 0 0 0 0 0 0 0 0 3.1542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5875 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 0.4708 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8208 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0.8750 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2083 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4333 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0917 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.2625 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0500 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6625 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4333 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0.8542 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 0.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.2417 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9083 -0.6042 0.0000 N 0 0 3 0 0 0 0 0 0 -2.8208 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2833 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 4.5792 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5125 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9083 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8208 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 5.2792 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 3 2 0 0 0 8 2 2 0 0 0 9 8 1 0 0 0 10 5 1 0 0 0 11 24 2 0 0 0 12 4 2 0 0 0 13 6 2 0 0 0 14 25 1 0 0 0 15 9 1 0 0 0 16 7 1 0 0 0 17 9 2 0 0 0 18 16 3 0 0 0 19 15 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 20 1 0 0 0 23 5 1 0 0 0 24 7 1 0 0 0 25 32 1 0 0 0 26 19 1 0 0 0 27 26 2 0 0 0 28 4 1 0 0 0 29 19 2 0 0 0 30 21 1 0 0 0 31 20 1 0 0 0 32 30 2 0 0 0 33 35 1 0 0 0 34 17 1 0 0 0 35 27 1 0 0 0 36 28 1 0 0 0 37 28 2 0 0 0 38 33 1 0 0 0 39 33 1 0 0 0 40 34 1 0 0 0 41 36 2 0 0 0 42 37 1 0 0 0 43 42 2 0 0 0 12 10 1 0 0 0 43 41 1 0 0 0 22 25 2 0 0 0 11 6 1 0 0 0 17 13 1 0 0 0 M END > 6.66958622665081 > 7.13076828026902 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 1 0 999 V2000 -1.6890 -27.0046 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7514 -25.6688 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2054 -26.3594 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9544 -25.8873 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9172 -26.7140 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1838 -27.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0.5128 -26.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0.4716 -25.8175 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2622 -25.4419 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0427 -24.8969 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3029 -24.6179 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8568 -24.7632 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3796 -25.4014 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1937 -25.2677 0.0000 C 0 0 1 0 0 0 0 0 0 -4.4818 -24.4984 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2921 -24.3634 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8184 -24.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5286 -25.7726 0.0000 N 0 0 0 0 0 0 0 0 0 -4.7125 -25.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0.3904 -24.1707 0.0000 C 0 0 0 0 0 0 0 0 0 1.1213 -24.5499 0.0000 C 0 0 0 0 0 0 0 0 0 1.0349 -22.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0.3452 -23.3508 0.0000 C 0 0 0 0 0 0 0 0 0 1.7739 -23.2784 0.0000 C 0 0 0 0 0 0 0 0 0 1.8182 -24.0993 0.0000 C 0 0 0 0 0 0 0 0 0 2.6126 -24.3110 0.0000 C 0 0 0 0 0 0 0 0 0 3.0593 -23.6207 0.0000 N 0 0 0 0 0 0 0 0 0 2.5409 -22.9827 0.0000 N 0 0 3 0 0 0 0 0 0 2.7532 -22.1854 0.0000 C 0 0 1 0 0 0 0 0 0 3.5497 -21.9706 0.0000 C 0 0 0 0 0 0 0 0 0 4.1295 -22.5555 0.0000 C 0 0 0 0 0 0 0 0 0 4.9254 -22.3412 0.0000 C 0 0 0 0 0 0 0 0 0 5.1383 -21.5433 0.0000 C 0 0 0 0 0 0 0 0 0 4.5491 -20.9596 0.0000 C 0 0 0 0 0 0 0 0 0 3.7555 -21.1770 0.0000 C 0 0 0 0 0 0 0 0 0 2.1689 -21.6030 0.0000 C 0 0 0 0 0 0 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 9 4 1 0 0 0 11 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 2 10 1 0 0 0 24 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 23 20 1 0 0 0 24 25 2 0 0 0 9 11 1 0 0 0 4 2 2 0 0 0 10 12 1 0 0 0 5 6 1 0 0 0 12 13 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 24 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 14 13 1 6 0 0 29 30 1 0 0 0 14 15 1 0 0 0 30 31 2 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 3 1 2 0 0 0 32 33 2 0 0 0 7 8 1 0 0 0 33 34 1 0 0 0 1 5 1 0 0 0 34 35 2 0 0 0 35 30 1 0 0 0 8 9 2 0 0 0 29 36 1 6 0 0 M END > 6.92081875395237 > 6.88605664769316 $$$$ 11280714592D 1 1.00000 0.00000 0 23 25 0 0 0 999 V2000 2.7542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0.1625 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7500 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 3.2667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 -3.6792 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8750 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -2.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7917 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 14 2 0 0 0 8 6 1 0 0 0 9 2 1 0 0 0 10 2 2 0 0 0 11 12 2 0 0 0 12 3 1 0 0 0 13 5 1 0 0 0 14 10 1 0 0 0 15 8 1 0 0 0 16 13 2 0 0 0 17 8 2 0 0 0 18 15 2 0 0 0 19 16 1 0 0 0 20 19 1 0 0 0 21 22 2 0 0 0 22 13 1 0 0 0 23 21 1 0 0 0 10 11 1 0 0 0 4 7 1 0 0 0 19 23 2 0 0 0 M END > 9.04095860767891 > 8.4089353929735 $$$$ 11280715222D 1 1.00000 0.00000 0 24 25 0 0 0 999 V2000 2.1417 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1417 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7125 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7125 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 2.1417 -4.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0.7167 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0.0042 -6.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0.7167 -5.3375 0.0000 S 0 0 0 0 0 0 0 0 0 2.8542 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 3.5750 -2.8417 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4333 -4.1000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4250 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0.0042 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4250 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -7.3792 0.0000 C 0 0 0 0 0 0 0 0 0 2 10 2 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 8 3 1 0 0 0 9 5 3 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 15 1 0 0 0 13 2 1 0 0 0 14 12 2 0 0 0 15 13 1 0 0 0 16 4 2 0 0 0 17 4 1 0 0 0 18 6 1 0 0 0 19 7 1 0 0 0 20 14 1 0 0 0 21 12 1 0 0 0 22 19 1 0 0 0 23 24 1 0 0 0 24 21 2 0 0 0 2 6 1 0 0 0 23 20 2 0 0 0 M END > 6.15490195998574 > 6.15490195998574 $$$$ 11280715502D 1 1.00000 0.00000 0 30 32 0 0 0 999 V2000 10.8652 -7.9250 0.0000 C 0 0 0 0 0 0 0 0 0 10.8641 -8.7523 0.0000 C 0 0 0 0 0 0 0 0 0 11.5789 -9.1652 0.0000 C 0 0 0 0 0 0 0 0 0 11.5771 -7.5122 0.0000 C 0 0 0 0 0 0 0 0 0 12.2925 -7.9213 0.0000 C 0 0 0 0 0 0 0 0 0 12.2932 -8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 13.0085 -9.1591 0.0000 N 0 0 0 0 0 0 0 0 0 13.7236 -8.7444 0.0000 C 0 0 0 0 0 0 0 0 0 13.7188 -7.9144 0.0000 N 0 0 0 0 0 0 0 0 0 13.0029 -7.5072 0.0000 C 0 0 0 0 0 0 0 0 0 12.9985 -6.6822 0.0000 N 0 0 0 0 0 0 0 0 0 13.7108 -6.2659 0.0000 C 0 0 0 0 0 0 0 0 0 14.4265 -6.6801 0.0000 C 0 0 0 0 0 0 0 0 0 15.1382 -6.2645 0.0000 C 0 0 0 0 0 0 0 0 0 15.1343 -5.4386 0.0000 C 0 0 0 0 0 0 0 0 0 14.4126 -5.0301 0.0000 C 0 0 0 0 0 0 0 0 0 13.7038 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 10.1507 -7.5126 0.0000 N 0 0 0 0 0 0 0 0 0 9.4363 -7.9253 0.0000 C 0 0 0 0 0 0 0 0 0 8.7217 -7.5130 0.0000 C 0 0 0 0 0 0 0 0 0 9.4365 -8.7503 0.0000 O 0 0 0 0 0 0 0 0 0 8.0042 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 14.4054 -4.2051 0.0000 Cl 0 0 0 0 0 0 0 0 0 15.8460 -5.0214 0.0000 F 0 0 0 0 0 0 0 0 0 7.2891 -6.6885 0.0000 C 0 0 0 0 0 0 0 0 0 7.2880 -5.8635 0.0000 N 0 0 3 0 0 0 0 0 0 6.5730 -5.4520 0.0000 C 0 0 0 0 0 0 0 0 0 6.5718 -4.6270 0.0000 C 0 0 0 0 0 0 0 0 0 8.0019 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 8.0008 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 14 15 1 0 0 0 1 2 1 0 0 0 15 16 2 0 0 0 7 8 1 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 1 0 0 0 1 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 4 1 2 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 19 21 2 0 0 0 10 5 2 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 2 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 3 6 1 0 0 0 26 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 M END > 8.50863830616573 > 8.1249387366083 $$$$ 11280715282D 1 1.00000 0.00000 0 32 34 0 0 0 999 V2000 4.5542 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.0292 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 -2.2917 0.0000 N 0 0 0 0 0 0 0 0 0 2.9917 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -1.3917 0.0000 N 0 0 0 0 0 0 0 0 0 2.4542 -2.0042 0.0000 N 0 0 0 0 0 0 0 0 0 2.9917 -2.8917 0.0000 N 0 0 0 0 0 0 0 0 0 1.9417 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 4.0292 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 -3.1917 0.0000 N 0 0 0 0 0 0 0 0 0 5.0792 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5667 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.9667 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0.3750 -1.4875 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1375 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 6.0917 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1583 -4.1875 0.0000 N 0 0 3 0 0 0 0 0 0 6.6292 -1.3792 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6500 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.5667 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6583 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0417 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 6.0917 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6875 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1583 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 1 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 17 1 0 0 0 8 6 1 0 0 0 9 2 2 0 0 0 10 13 1 0 0 0 11 8 1 0 0 0 12 2 1 0 0 0 13 11 2 0 0 0 14 15 2 0 0 0 15 3 1 0 0 0 16 5 1 0 0 0 17 12 2 0 0 0 18 16 2 0 0 0 19 8 2 0 0 0 20 10 2 0 0 0 21 10 1 0 0 0 22 18 1 0 0 0 23 28 1 0 0 0 24 22 1 0 0 0 25 27 1 0 0 0 26 29 2 0 0 0 27 21 1 0 0 0 28 25 1 0 0 0 29 16 1 0 0 0 30 26 1 0 0 0 31 23 1 0 0 0 32 23 1 0 0 0 14 12 1 0 0 0 7 4 2 0 0 0 30 22 2 0 0 0 M END > 8.95860731484177 > 7.88605664769316 $$$$ 02060813472D 1 1.00000 0.00000 0 32 36 0 0 0 999 V2000 -4.4167 -7.8616 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0038 -6.5895 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6695 -7.0768 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0051 -5.7637 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3338 -7.0768 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5928 -7.8590 0.0000 N 0 0 3 0 0 0 0 0 0 -3.0452 -8.4723 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2387 -8.3045 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9826 -7.5180 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5319 -6.9080 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2758 -6.1230 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4680 -5.9521 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9179 -6.5686 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4108 -4.9968 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2159 -5.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0.1460 -5.6124 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1095 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0.5570 -6.8816 0.0000 C 0 0 0 0 0 0 0 0 0 1.2247 -6.3976 0.0000 N 0 0 0 0 0 0 0 0 0 0.9705 -5.6133 0.0000 N 0 0 3 0 0 0 0 0 0 1.4565 -4.9457 0.0000 C 0 0 0 0 0 0 0 0 0 2.2777 -5.0328 0.0000 C 0 0 0 0 0 0 0 0 0 2.6091 -5.7871 0.0000 C 0 0 0 0 0 0 0 0 0 3.4294 -5.8743 0.0000 C 0 0 0 0 0 0 0 0 0 3.9163 -5.2063 0.0000 C 0 0 0 0 0 0 0 0 0 3.5770 -4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 2.7576 -4.3651 0.0000 C 0 0 0 0 0 0 0 0 0 3.7643 -6.6293 0.0000 F 0 0 0 0 0 0 0 0 0 -3.2905 -5.3498 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2918 -4.5240 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5773 -4.1101 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5785 -3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 2 0 0 0 1 6 1 0 0 0 8 9 1 0 0 0 2 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 9 10 2 0 0 0 20 21 1 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 5 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 4 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 6 7 1 0 0 0 31 32 1 0 0 0 M END > 7.34678748622466 > 7.32790214206428 $$$$ 11280715192D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 4.8542 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 4.1500 -8.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 -9.0625 0.0000 N 0 0 0 0 0 0 0 0 0 3.4292 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2875 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -6.9792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5667 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -4.9417 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0042 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 2.0042 -9.0667 0.0000 O 0 0 0 0 0 0 0 0 0 6.2792 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 6.2667 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9875 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 2 2 0 0 0 7 14 2 0 0 0 8 4 2 0 0 0 9 5 1 0 0 0 10 9 3 0 0 0 11 6 1 0 0 0 12 11 2 0 0 0 13 3 1 0 0 0 14 5 1 0 0 0 15 13 1 0 0 0 16 15 1 0 0 0 17 11 1 0 0 0 18 12 1 0 0 0 19 13 2 0 0 0 20 15 2 0 0 0 21 18 1 0 0 0 22 17 1 0 0 0 23 19 1 0 0 0 24 23 2 0 0 0 7 4 1 0 0 0 8 12 1 0 0 0 24 20 1 0 0 0 M END > 5.38 > 5.37882371822497 $$$$ SciTegic04151115542D 38 42 0 0 0 0 999 V2000 -2.8348 -2.6041 0.0000 C 0 0 -2.8359 -3.4315 0.0000 C 0 0 -2.1211 -3.8444 0.0000 C 0 0 -2.1229 -2.1914 0.0000 C 0 0 -1.4075 -2.6005 0.0000 C 0 0 -1.4068 -3.4273 0.0000 C 0 0 -0.6915 -3.8383 0.0000 N 0 0 0.0236 -3.4235 0.0000 C 0 0 0.0188 -2.5936 0.0000 N 0 0 -0.6971 -2.1863 0.0000 C 0 0 -0.7015 -1.3614 0.0000 N 0 0 0.0108 -0.9451 0.0000 C 0 0 0.7228 -1.3572 0.0000 C 0 0 1.4346 -0.9416 0.0000 C 0 0 1.4307 -0.1157 0.0000 C 0 0 0.7090 0.2928 0.0000 C 0 0 0.0002 -0.1252 0.0000 C 0 0 2.1511 -1.3506 0.0000 Cl 0 0 2.1424 0.3015 0.0000 O 0 0 2.8596 -0.1062 0.0000 C 0 0 3.5713 0.3110 0.0000 C 0 0 4.2865 -0.0994 0.0000 C 0 0 4.9978 0.3171 0.0000 C 0 0 4.9927 1.1430 0.0000 C 0 0 4.2705 1.5506 0.0000 C 0 0 3.5622 1.1317 0.0000 C 0 0 5.7147 -0.0910 0.0000 F 0 0 -3.4999 -2.1154 0.0000 C 0 0 -3.4988 -1.2904 0.0000 C 0 0 -4.2831 -1.0345 0.0000 C 0 0 -4.7689 -1.7013 0.0000 C 0 0 -4.2848 -2.3694 0.0000 S 0 0 -5.5939 -1.7003 0.0000 C 0 0 -6.0112 -0.9853 0.0000 C 0 0 -6.8362 -0.9842 0.0000 C 0 0 -7.2496 -0.2692 0.0000 O 0 0 -7.2478 -1.6981 0.0000 N 0 0 -8.0728 -1.6971 0.0000 O 0 0 14 18 1 0 8 9 1 0 15 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 31 32 1 0 12 13 2 0 3 6 2 0 29 30 1 0 13 14 1 0 6 7 1 0 14 15 2 0 28 29 2 0 30 31 2 0 32 28 1 0 1 28 1 0 1 2 2 0 31 33 1 0 15 16 1 0 33 34 2 0 7 8 2 0 34 35 1 0 16 17 2 0 35 36 2 0 17 12 1 0 35 37 1 0 5 4 2 0 37 38 1 0 M END > 8.31875876262441 > 8.45593195564972 $$$$ 11280715212D 1 1.00000 0.00000 0 35 37 0 0 0 999 V2000 1.8750 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6375 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 -3.3375 0.0000 C 0 0 3 0 0 0 0 0 0 2.6292 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 1.1042 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4208 -0.6917 0.0000 N 0 0 0 0 0 0 0 0 0 4.1667 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 -2.4542 0.0000 O 0 0 0 0 0 0 0 0 0 4.9375 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1833 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1625 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4000 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7125 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1833 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 4.1542 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 -4.1417 0.0000 F 0 0 0 0 0 0 0 0 0 -1.1333 -3.9167 0.0000 F 0 0 0 0 0 0 0 0 0 0.2917 -3.9167 0.0000 F 0 0 0 0 0 0 0 0 0 5.6917 0.1958 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.3917 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2458 -1.1292 0.0000 N 0 0 3 0 0 0 0 0 0 5.6917 1.9625 0.0000 F 0 0 0 0 0 0 0 0 0 -3.4833 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2458 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0083 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 2 0 0 0 8 14 1 0 0 0 9 3 1 0 0 0 10 3 2 0 0 0 11 2 1 0 0 0 12 5 1 0 0 0 13 4 1 0 0 0 14 7 1 0 0 0 15 13 3 0 0 0 16 12 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 9 2 0 0 0 20 11 1 0 0 0 21 25 1 0 0 0 22 16 1 0 0 0 23 22 2 0 0 0 24 16 2 0 0 0 25 30 2 0 0 0 26 8 1 0 0 0 27 8 1 0 0 0 28 8 1 0 0 0 29 17 1 0 0 0 30 20 1 0 0 0 31 33 1 0 0 0 32 21 1 0 0 0 33 23 1 0 0 0 34 31 1 0 0 0 35 31 1 0 0 0 10 7 1 0 0 0 19 4 1 0 0 0 21 17 2 0 0 0 M END > 5.58 > 5.3840499483436 $$$$ SciTegic 2D 30 34 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.8250 0.0000 C 0 0 0.7145 -0.4125 0.0000 C 0 0 1.4289 0.0000 0.0000 C 0 0 2.1434 -0.4125 0.0000 C 0 0 2.8579 0.0000 0.0000 C 0 0 2.8579 0.8250 0.0000 N 0 0 3.5724 1.2375 0.0000 C 0 0 3.5724 2.0625 0.0000 C 0 0 4.2868 2.4750 0.0000 C 0 0 5.0013 2.0625 0.0000 C 0 0 5.7859 2.3174 0.0000 N 0 0 6.0409 3.1021 0.0000 C 0 0 6.8478 3.2736 0.0000 C 0 0 7.1028 4.0582 0.0000 C 0 0 7.9097 4.2297 0.0000 C 0 0 8.4618 3.6166 0.0000 C 0 0 8.2068 2.8320 0.0000 C 0 0 7.3999 2.6605 0.0000 C 0 0 6.2708 1.6500 0.0000 N 0 0 5.7859 0.9826 0.0000 C 0 0 5.0013 1.2375 0.0000 C 0 0 4.2868 0.8250 0.0000 C 0 0 3.5724 -0.4125 0.0000 N 0 0 3.5724 -1.2375 0.0000 C 0 0 2.8579 -1.6500 0.0000 N 0 0 2.1434 -1.2375 0.0000 C 0 0 1.4289 -1.6500 0.0000 C 0 0 0.7145 -1.2375 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 13 21 1 0 21 22 2 0 22 23 1 0 12 23 1 0 23 24 2 0 9 24 1 0 7 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 6 28 1 0 28 29 2 0 29 30 1 0 4 30 2 0 M END > 9 > 7.15490195998574 $$$$ SciTegic05231210502D 31 35 0 0 0 0 999 V2000 10.4868 4.5242 0.0000 F 0 0 10.4868 3.6992 0.0000 C 0 0 11.2013 3.2867 0.0000 C 0 0 11.2013 2.4617 0.0000 C 0 0 10.4868 2.0492 0.0000 C 0 0 9.7723 2.4617 0.0000 C 0 0 9.0579 2.0492 0.0000 C 0 0 9.0579 1.2242 0.0000 O 0 0 8.3434 0.8117 0.0000 C 0 0 8.3434 -0.0133 0.0000 C 0 0 7.6289 -0.4258 0.0000 C 0 0 6.9145 -0.0133 0.0000 C 0 0 6.2000 -0.4258 0.0000 N 0 0 6.2000 -1.2508 0.0000 C 0 0 6.9145 -1.6633 0.0000 N 0 0 6.9145 -2.4883 0.0000 C 0 0 6.2000 -2.9008 0.0000 N 0 0 5.4855 -2.4883 0.0000 C 0 0 4.7009 -2.7432 0.0000 C 0 0 4.2160 -2.0758 0.0000 C 0 0 4.7009 -1.4084 0.0000 S 0 0 5.4855 -1.6633 0.0000 C 0 0 3.3910 -2.0758 0.0000 C 0 0 2.9061 -2.7432 0.0000 C 0 0 2.1214 -2.4883 0.0000 C 0 0 2.1214 -1.6633 0.0000 C 0 0 2.9061 -1.4084 0.0000 N 0 0 6.9145 0.8117 0.0000 C 0 0 7.6289 1.2242 0.0000 C 0 0 7.6289 2.0492 0.0000 Cl 0 0 9.7723 3.2867 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 14 22 2 0 18 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 12 28 1 0 28 29 2 0 9 29 1 0 29 30 1 0 6 31 2 0 2 31 1 0 M END > 7.16749108729376 > 6.91721462968355 $$$$ 11280715422D 1 1.00000 0.00000 0 39 42 0 0 0 999 V2000 -0.5250 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5250 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2083 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1500 -1.8917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2083 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5500 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 1.4917 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1625 0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2333 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 2.1542 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8125 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.1542 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9000 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5833 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2333 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 1.4667 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 0.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8000 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9208 -0.7250 0.0000 N 0 0 3 0 0 0 0 0 0 3.4667 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5583 -1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 4.2042 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5917 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9208 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5583 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 5.0875 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 5.5125 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 5.6792 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 26 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 31 1 0 0 0 28 22 1 0 0 0 29 12 1 0 0 0 30 28 1 0 0 0 31 21 1 0 0 0 32 27 1 0 0 0 33 27 1 0 0 0 34 29 1 0 0 0 35 30 1 0 0 0 36 30 2 0 0 0 37 35 2 0 0 0 38 36 1 0 0 0 39 38 2 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 39 37 1 0 0 0 M END > 7.61978875828839 > 7.4089353929735 $$$$ SciTegic06011109532D 39 43 0 0 0 0 999 V2000 22.7779 -12.4757 0.0000 C 0 0 22.7787 -13.3045 0.0000 C 0 0 23.4962 -13.7145 0.0000 N 0 0 24.2135 -13.3008 0.0000 C 0 0 24.2088 -12.4689 0.0000 N 0 0 23.4906 -12.0585 0.0000 C 0 0 23.4863 -11.2316 0.0000 N 0 0 24.2009 -10.8164 0.0000 C 0 0 24.9152 -11.2274 0.0000 C 0 0 25.6292 -10.8129 0.0000 C 0 0 25.6253 -9.9851 0.0000 C 0 0 24.9014 -9.5735 0.0000 C 0 0 24.1903 -9.9945 0.0000 C 0 0 26.3479 -11.2209 0.0000 Cl 0 0 26.3393 -9.5649 0.0000 O 0 0 27.0587 -9.9757 0.0000 C 0 0 27.7686 -9.5554 0.0000 C 0 0 28.4860 -9.9688 0.0000 C 0 0 29.1995 -9.5492 0.0000 C 0 0 29.1945 -8.7214 0.0000 C 0 0 28.4701 -8.3149 0.0000 C 0 0 27.7595 -8.7327 0.0000 C 0 0 29.9188 -9.9604 0.0000 F 0 0 22.0673 -13.7179 0.0000 C 0 0 22.0639 -12.0668 0.0000 C 0 0 21.3476 -11.6524 0.0000 C 0 0 20.6353 -11.2404 0.0000 C 0 0 20.6413 -10.4201 0.0000 C 0 0 19.9299 -10.0082 0.0000 C 0 0 19.2160 -10.4191 0.0000 C 0 0 19.2180 -11.2462 0.0000 C 0 0 19.9300 -11.6543 0.0000 C 0 0 18.5033 -10.0081 0.0000 C 0 0 18.5028 -9.1853 0.0000 N 0 0 19.2146 -8.7732 0.0000 C 0 0 19.2161 -7.9539 0.0000 C 0 0 18.5052 -7.5390 0.0000 O 0 0 17.7910 -7.9495 0.0000 C 0 0 17.7878 -8.7750 0.0000 C 0 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 3 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 2 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 2 0 6 7 1 0 30 31 1 0 11 15 1 0 31 32 2 0 32 27 1 0 3 4 2 0 30 33 1 0 15 16 1 0 33 34 1 0 34 35 1 0 7 8 1 0 16 17 1 0 17 18 2 0 8 9 2 0 34 39 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M END > 6.61978875828839 > 6.35654732351381 $$$$ 11280715422D 1 1.00000 0.00000 0 39 42 0 0 0 999 V2000 -0.2875 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2875 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7208 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0.4292 -1.7917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0000 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 0.6958 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4250 -0.1417 0.0000 N 0 0 0 0 0 0 0 0 0 1.8417 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7208 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 0.2958 0.0000 N 0 0 0 0 0 0 0 0 0 2.5417 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2542 2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 1.1292 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8625 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5833 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 1.8292 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 0.6958 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.1167 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0000 -0.5542 0.0000 N 0 0 3 0 0 0 0 0 0 3.9750 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4333 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2833 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7042 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0000 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4333 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 3.9750 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 4.6792 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7208 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 4.7000 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 5.4000 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 5.4125 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 24 1 0 0 0 15 10 1 0 0 0 16 17 1 0 0 0 17 20 2 0 0 0 18 7 2 0 0 0 19 14 1 0 0 0 20 9 1 0 0 0 21 15 1 0 0 0 22 21 2 0 0 0 23 15 2 0 0 0 24 26 2 0 0 0 25 16 1 0 0 0 26 20 1 0 0 0 27 30 1 0 0 0 28 19 1 0 0 0 29 12 1 0 0 0 30 22 1 0 0 0 31 27 1 0 0 0 32 27 1 0 0 0 33 29 1 0 0 0 34 28 2 0 0 0 35 28 1 0 0 0 36 33 1 0 0 0 37 34 1 0 0 0 38 35 2 0 0 0 39 38 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 14 16 2 0 0 0 39 37 2 0 0 0 M END > 6.35163998901907 > 6.73518217699046 $$$$ CDK 9/16/09,9:58 39 42 0 0 0 0 0 0 0 0999 V2000 27.6145 -17.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9013 -16.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1881 -17.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4749 -16.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7592 -17.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0446 -16.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3289 -17.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6142 -16.8381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.8964 -16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0241 -16.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2030 -17.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3711 -18.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3950 -19.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1234 -19.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0637 -18.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7926 -18.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8222 -19.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 -19.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2548 -19.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2211 -18.3557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4898 -17.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4567 -17.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1547 -16.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8871 -17.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5847 -16.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5502 -15.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8127 -15.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1214 -15.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2463 -15.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2097 -14.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9059 -14.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6363 -14.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3321 -14.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2959 -13.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5581 -12.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8655 -13.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6419 -18.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7771 -14.6277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34.5186 -12.0276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 8 11 2 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 2 0 0 0 0 12 13 2 0 0 0 0 24 25 1 0 0 0 0 6 7 1 0 0 0 0 25 26 2 0 0 0 0 13 14 1 0 0 0 0 26 27 1 0 0 0 0 14 17 2 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 3 4 1 0 0 0 0 26 29 1 0 0 0 0 16 15 2 0 0 0 0 29 30 1 0 0 0 0 15 12 1 0 0 0 0 30 31 1 0 0 0 0 7 8 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 16 17 1 0 0 0 0 33 34 2 0 0 0 0 8 9 1 0 0 0 0 34 35 1 0 0 0 0 17 18 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 4 5 1 0 0 0 0 12 37 1 0 0 0 0 37 1 1 0 0 0 0 18 19 2 0 0 0 0 27 38 1 0 0 0 0 8 10 2 0 0 0 0 35 39 1 0 0 0 0 M END > 7.57 > 8 $$$$ 11280715422D 1 1.00000 0.00000 0 42 45 0 0 0 999 V2000 -0.6958 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0458 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6958 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0.6042 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3583 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0000 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0458 -1.8542 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3583 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6583 -0.3500 0.0000 N 0 0 0 0 0 0 0 0 0 1.2542 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0000 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3083 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2417 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.6125 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9583 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6208 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 5.3000 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 4.7292 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3083 -1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 3.8792 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2375 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 4.0292 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 0.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.5875 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9125 -0.7250 0.0000 N 0 0 3 0 0 0 0 0 0 5.7042 0.7583 0.0000 F 0 0 0 0 0 0 0 0 0 4.8875 3.2208 0.0000 F 0 0 0 0 0 0 0 0 0 -2.6625 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2708 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5625 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9125 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6625 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3083 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 28 1 0 0 0 20 14 1 0 0 0 21 19 1 0 0 0 22 20 2 0 0 0 23 25 2 0 0 0 24 29 2 0 0 0 25 30 1 0 0 0 26 14 2 0 0 0 27 31 1 0 0 0 28 33 2 0 0 0 29 27 1 0 0 0 30 27 2 0 0 0 31 21 1 0 0 0 32 15 1 0 0 0 33 18 1 0 0 0 34 38 1 0 0 0 35 25 1 0 0 0 36 24 1 0 0 0 37 12 1 0 0 0 38 22 1 0 0 0 39 34 1 0 0 0 40 34 1 0 0 0 41 37 1 0 0 0 42 41 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 23 24 1 0 0 0 M END > 6.85387196432176 > 6.41116827440579 $$$$ SciTegic 2D 39 43 0 0 0 0 999 V2000 -5.6179 0.9831 0.0000 C 0 0 -4.9504 0.4982 0.0000 S 0 0 -5.4353 -0.1692 0.0000 O 0 0 -4.4655 1.1656 0.0000 O 0 0 -4.2830 0.0133 0.0000 C 0 0 -3.5293 0.3488 0.0000 C 0 0 -2.8619 -0.1361 0.0000 N 0 0 -2.1082 0.1995 0.0000 C 0 0 -1.4407 -0.2854 0.0000 C 0 0 -0.6561 -0.0305 0.0000 C 0 0 -0.1712 -0.6979 0.0000 C 0 0 -0.6561 -1.3654 0.0000 C 0 0 -1.4407 -1.1104 0.0000 S 0 0 0.6538 -0.6979 0.0000 C 0 0 1.1387 -0.0305 0.0000 C 0 0 1.9233 -0.2854 0.0000 C 0 0 2.6378 0.1271 0.0000 C 0 0 2.6378 0.9521 0.0000 N 0 0 3.3523 1.3646 0.0000 C 0 0 3.3523 2.1896 0.0000 C 0 0 4.0668 2.6021 0.0000 C 0 0 4.7812 2.1896 0.0000 C 0 0 5.4957 2.6021 0.0000 O 0 0 5.4957 3.4271 0.0000 C 0 0 6.2102 3.8396 0.0000 C 0 0 6.2102 4.6646 0.0000 C 0 0 6.9246 5.0771 0.0000 C 0 0 7.6391 4.6646 0.0000 C 0 0 7.6391 3.8396 0.0000 C 0 0 8.3536 3.4271 0.0000 F 0 0 6.9246 3.4271 0.0000 C 0 0 4.7812 1.3646 0.0000 C 0 0 5.4957 0.9521 0.0000 Cl 0 0 4.0668 0.9521 0.0000 C 0 0 3.3523 -0.2854 0.0000 N 0 0 3.3523 -1.1104 0.0000 C 0 0 2.6378 -1.5229 0.0000 N 0 0 1.9233 -1.1104 0.0000 C 0 0 1.1387 -1.3654 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 25 31 1 0 22 32 1 0 32 33 1 0 32 34 2 0 19 34 1 0 17 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 16 38 1 0 38 39 1 0 14 39 1 0 M END > 6.51712641639125 > 6.52432881167557 $$$$ 05080814032D 1 1.00000 0.00000 0 37 42 0 0 0 999 V2000 0.7795 -20.1341 0.0000 N 0 0 0 0 0 0 0 0 0 1.4964 -19.7204 0.0000 C 0 0 0 0 0 0 0 0 0 1.4936 -18.8893 0.0000 N 0 0 0 0 0 0 0 0 0 0.7777 -18.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0.0641 -19.7209 0.0000 N 0 0 3 0 0 0 0 0 0 0.0653 -18.8960 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7188 -18.6398 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2048 -19.3065 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7208 -19.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0.7739 -17.6543 0.0000 N 0 0 0 0 0 0 0 0 0 1.4870 -17.2382 0.0000 C 0 0 0 0 0 0 0 0 0 2.2016 -17.6525 0.0000 C 0 0 0 0 0 0 0 0 0 2.1890 -16.0013 0.0000 C 0 0 0 0 0 0 0 0 0 1.4793 -16.4191 0.0000 C 0 0 0 0 0 0 0 0 0 2.9108 -16.4107 0.0000 C 0 0 0 0 0 0 0 0 0 2.9136 -17.2330 0.0000 C 0 0 0 0 0 0 0 0 0 3.6966 -17.4845 0.0000 C 0 0 0 0 0 0 0 0 0 4.1778 -16.8175 0.0000 N 0 0 0 0 0 0 0 0 0 3.6921 -16.1539 0.0000 N 0 0 3 0 0 0 0 0 0 3.9445 -15.3679 0.0000 C 0 0 0 0 0 0 0 0 0 4.7515 -15.1935 0.0000 C 0 0 0 0 0 0 0 0 0 5.3009 -15.8069 0.0000 C 0 0 0 0 0 0 0 0 0 6.1072 -15.6330 0.0000 C 0 0 0 0 0 0 0 0 0 6.3604 -14.8463 0.0000 C 0 0 0 0 0 0 0 0 0 5.8009 -14.2332 0.0000 C 0 0 0 0 0 0 0 0 0 4.9968 -14.4102 0.0000 C 0 0 0 0 0 0 0 0 0 6.6615 -16.2449 0.0000 F 0 0 0 0 0 0 0 0 0 -0.9727 -17.8543 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7800 -17.6814 0.0000 N 0 0 3 0 0 0 0 0 0 -2.2849 -18.3340 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1123 -18.3469 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9763 -16.8813 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6387 -17.7126 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7270 -16.5343 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4649 -16.9066 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0304 -19.3053 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4442 -20.0197 0.0000 C 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 13 14 2 0 0 0 30 31 1 0 0 0 14 11 1 0 0 0 29 32 1 0 0 0 15 16 2 0 0 0 31 33 1 0 0 0 32 34 1 0 0 0 3 4 2 0 0 0 33 35 1 0 0 0 34 35 1 0 0 0 6 7 2 0 0 0 8 36 1 0 0 0 7 8 1 0 0 0 36 37 1 0 0 0 M END > 6.72124639904717 > 6.76955107862173 $$$$ 05080814032D 1 1.00000 0.00000 0 35 40 0 0 0 999 V2000 10.4746 -8.8138 0.0000 N 0 0 0 0 0 0 0 0 0 11.1915 -8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 11.1887 -7.5689 0.0000 N 0 0 0 0 0 0 0 0 0 10.4728 -7.1595 0.0000 C 0 0 0 0 0 0 0 0 0 9.7592 -8.4005 0.0000 N 0 0 3 0 0 0 0 0 0 9.7604 -7.5756 0.0000 C 0 0 0 0 0 0 0 0 0 8.9762 -7.3194 0.0000 C 0 0 0 0 0 0 0 0 0 8.4902 -7.9861 0.0000 C 0 0 0 0 0 0 0 0 0 8.9742 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 10.4690 -6.3338 0.0000 N 0 0 0 0 0 0 0 0 0 11.1821 -5.9177 0.0000 C 0 0 0 0 0 0 0 0 0 11.8968 -6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 11.8842 -4.6807 0.0000 C 0 0 0 0 0 0 0 0 0 11.1744 -5.0986 0.0000 C 0 0 0 0 0 0 0 0 0 12.6060 -5.0902 0.0000 C 0 0 0 0 0 0 0 0 0 12.6088 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 13.3918 -6.1640 0.0000 C 0 0 0 0 0 0 0 0 0 13.8730 -5.4970 0.0000 N 0 0 0 0 0 0 0 0 0 13.3873 -4.8334 0.0000 N 0 0 3 0 0 0 0 0 0 13.6397 -4.0474 0.0000 C 0 0 0 0 0 0 0 0 0 14.4468 -3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 14.9962 -4.4863 0.0000 C 0 0 0 0 0 0 0 0 0 15.8025 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 16.0557 -3.5256 0.0000 C 0 0 0 0 0 0 0 0 0 15.4963 -2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 14.6920 -3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 16.3568 -4.9243 0.0000 F 0 0 0 0 0 0 0 0 0 8.7223 -6.5338 0.0000 C 0 0 0 0 0 0 0 0 0 7.9150 -6.3610 0.0000 N 0 0 0 0 0 0 0 0 0 7.6610 -5.5752 0.0000 C 0 0 3 0 0 0 0 0 0 8.2171 -4.9639 0.0000 C 0 0 0 0 0 0 0 0 0 7.9662 -4.1811 0.0000 C 0 0 0 0 0 0 0 0 0 7.1594 -4.0039 0.0000 N 0 0 0 0 0 0 0 0 0 6.6038 -4.6161 0.0000 C 0 0 0 0 0 0 0 0 0 6.8551 -5.4053 0.0000 C 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 3 4 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 M END > 6.95860731484177 > 7.11918640771921 $$$$ SciTegic04151115542D 42 47 0 0 0 0 999 V2000 14.6569 -4.8750 0.0000 C 0 0 14.6557 -5.7023 0.0000 C 0 0 15.3706 -6.1152 0.0000 C 0 0 15.3688 -4.4622 0.0000 C 0 0 16.0841 -4.8713 0.0000 C 0 0 16.0849 -5.6982 0.0000 C 0 0 16.8002 -6.1091 0.0000 N 0 0 17.5152 -5.6944 0.0000 C 0 0 17.5105 -4.8644 0.0000 N 0 0 16.7946 -4.4572 0.0000 C 0 0 16.7902 -3.6322 0.0000 N 0 0 17.5025 -3.2159 0.0000 C 0 0 18.2145 -3.6280 0.0000 C 0 0 18.9263 -3.2124 0.0000 C 0 0 18.9224 -2.3866 0.0000 C 0 0 18.2007 -1.9780 0.0000 C 0 0 17.4919 -2.3960 0.0000 C 0 0 19.6427 -3.6215 0.0000 Cl 0 0 19.6341 -1.9693 0.0000 O 0 0 20.3513 -2.3771 0.0000 C 0 0 21.0630 -1.9599 0.0000 C 0 0 21.7782 -2.3702 0.0000 C 0 0 22.4894 -1.9537 0.0000 C 0 0 22.4844 -1.1278 0.0000 C 0 0 21.7622 -0.7203 0.0000 C 0 0 21.0539 -1.1392 0.0000 C 0 0 23.2064 -2.3618 0.0000 F 0 0 13.9917 -4.3862 0.0000 C 0 0 13.9928 -3.5612 0.0000 C 0 0 13.2085 -3.3053 0.0000 C 0 0 12.7228 -3.9722 0.0000 C 0 0 13.2068 -4.6402 0.0000 O 0 0 11.8978 -3.9711 0.0000 C 0 0 11.4843 -4.6850 0.0000 N 0 0 10.6593 -4.6840 0.0000 C 0 0 10.2508 -3.9667 0.0000 C 0 0 9.4266 -3.9653 0.0000 C 0 0 9.0124 -4.6798 0.0000 C 0 0 9.4284 -5.3971 0.0000 C 0 0 10.2512 -5.3950 0.0000 C 0 0 11.4862 -3.2561 0.0000 O 0 0 10.6656 -6.1084 0.0000 N 0 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 31 32 1 0 12 13 2 0 3 6 2 0 29 30 1 0 13 14 1 0 6 7 1 0 14 15 2 0 28 29 2 0 30 31 2 0 32 28 1 0 1 28 1 0 1 2 2 0 31 33 1 0 15 16 1 0 33 34 1 0 7 8 2 0 34 35 1 0 16 17 2 0 35 36 2 0 17 12 1 0 36 37 1 0 5 4 2 0 37 38 2 0 14 18 1 0 38 39 1 0 8 9 1 0 39 40 2 0 40 35 1 0 15 19 1 0 33 41 2 0 4 1 1 0 40 42 1 0 M END > 8.53760200210104 > 8.24412514432751 $$$$ SciTegic01161211222D 51 55 0 0 0 0 999 V2000 8.6476 -5.8073 0.0000 C 0 0 8.6463 -6.6349 0.0000 C 0 0 9.3593 -7.0479 0.0000 C 0 0 9.3573 -5.3945 0.0000 C 0 0 10.0754 -5.8033 0.0000 C 0 0 10.0746 -6.6324 0.0000 C 0 0 10.7882 -7.0454 0.0000 N 0 0 11.5073 -6.6339 0.0000 C 0 0 11.5081 -5.8048 0.0000 N 0 0 10.7899 -5.3873 0.0000 C 0 0 10.7897 -4.5622 0.0000 N 0 0 11.5041 -4.1495 0.0000 C 0 0 12.2175 -4.5637 0.0000 C 0 0 12.9314 -4.1516 0.0000 C 0 0 12.9315 -3.3257 0.0000 C 0 0 12.2118 -2.9135 0.0000 C 0 0 11.5009 -3.3280 0.0000 C 0 0 13.6458 -4.5642 0.0000 Cl 0 0 13.6453 -2.9119 0.0000 O 0 0 14.3606 -3.3232 0.0000 C 0 0 15.0744 -2.9096 0.0000 C 0 0 15.7867 -3.3215 0.0000 C 0 0 16.4999 -2.9085 0.0000 C 0 0 16.4991 -2.0826 0.0000 C 0 0 15.7789 -1.6714 0.0000 C 0 0 15.0685 -2.0868 0.0000 C 0 0 17.2150 -3.3202 0.0000 F 0 0 7.9328 -5.3945 0.0000 C 0 0 7.6454 -4.6246 0.0000 C 0 0 6.8212 -4.6595 0.0000 C 0 0 6.5996 -5.4543 0.0000 C 0 0 7.2869 -5.9104 0.0000 O 0 0 5.8272 -5.7419 0.0000 C 0 0 5.0965 -5.3586 0.0000 N 0 0 4.3993 -5.7996 0.0000 C 0 0 3.6688 -5.4163 0.0000 C 0 0 2.9714 -5.8573 0.0000 S 0 0 2.2409 -5.4739 0.0000 C 0 0 2.5158 -6.5478 0.0000 O 0 0 3.5155 -6.4685 0.0000 O 0 0 13.5968 -6.6046 0.0000 C 0 0 13.5955 -7.4315 0.0000 C 0 0 14.3079 -7.8441 0.0000 C 0 0 15.0266 -7.4311 0.0000 C 0 0 15.0235 -6.6006 0.0000 C 0 0 14.3059 -6.1921 0.0000 C 0 0 14.3020 -5.3677 0.0000 C 0 0 14.3065 -8.6685 0.0000 S 0 0 13.5919 -9.0795 0.0000 O 0 0 15.0135 -8.2487 0.0000 O 0 0 14.7112 -9.3753 0.0000 O 0 0 15 19 1 0 7 8 2 0 19 20 1 0 8 9 1 0 20 21 1 0 9 10 2 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 2 3 1 0 23 27 1 0 12 13 2 0 1 28 1 0 28 29 2 0 3 6 2 0 13 14 1 0 1 2 2 0 14 15 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 28 1 0 5 4 2 0 31 33 1 0 15 16 1 0 33 34 1 0 4 1 1 0 34 35 1 0 16 17 2 0 35 36 1 0 17 12 1 0 36 37 1 0 5 10 1 0 37 38 1 0 14 18 1 0 37 39 2 0 6 7 1 0 37 40 2 0 46 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 43 48 1 0 44 45 1 0 45 46 2 0 46 47 1 0 48 49 1 0 48 50 2 0 48 51 2 0 M END > 8.30102999566398 > 8.52287874528034 $$$$ 02060813472D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 -2.2694 -15.5579 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2694 -14.2229 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7541 -14.8883 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5265 -13.4382 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4847 -14.4758 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4847 -15.3008 0.0000 N 0 0 3 0 0 0 0 0 0 -0.7730 -15.7133 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0571 -15.3008 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0571 -14.4758 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7730 -14.0633 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7730 -13.2383 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0571 -12.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0.6587 -13.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0.6587 -11.5883 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0571 -12.0008 0.0000 C 0 0 0 0 0 0 0 0 0 1.3746 -12.0008 0.0000 C 0 0 0 0 0 0 0 0 0 1.3746 -12.8258 0.0000 C 0 0 0 0 0 0 0 0 0 2.1551 -13.0829 0.0000 C 0 0 0 0 0 0 0 0 0 2.6398 -12.4133 0.0000 N 0 0 0 0 0 0 0 0 0 2.1551 -11.7479 0.0000 N 0 0 3 0 0 0 0 0 0 2.4122 -10.9632 0.0000 C 0 0 0 0 0 0 0 0 0 3.2182 -10.7908 0.0000 C 0 0 0 0 0 0 0 0 0 3.7713 -11.4031 0.0000 C 0 0 0 0 0 0 0 0 0 4.5773 -11.2307 0.0000 C 0 0 0 0 0 0 0 0 0 4.8302 -10.4461 0.0000 C 0 0 0 0 0 0 0 0 0 4.2813 -9.8338 0.0000 C 0 0 0 0 0 0 0 0 0 3.4711 -10.0062 0.0000 C 0 0 0 0 0 0 0 0 0 5.1304 -11.8471 0.0000 F 0 0 0 0 0 0 0 0 0 -3.3325 -13.2658 0.0000 N 0 0 3 0 0 0 0 0 0 -3.5854 -12.4812 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0365 -11.8689 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2894 -11.0843 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8856 -13.8781 0.0000 C 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 5 2 2 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 2 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 29 33 1 0 0 0 M END > 6.95860731484177 > 6.95860731484177 $$$$ SciTegic 2D 32 35 0 0 0 0 999 V2000 -0.7145 -6.1875 0.0000 N 0 0 -0.7145 -7.0125 0.0000 C 0 0 0.0000 -7.4250 0.0000 N 0 0 0.0000 -8.2500 0.0000 C 0 0 -0.7145 -8.6625 0.0000 C 0 0 -1.4289 -8.2500 0.0000 C 0 0 -1.4289 -7.4250 0.0000 N 0 0 -2.1434 -8.6625 0.0000 C 0 0 -2.8579 -9.0750 0.0000 C 0 0 -3.5724 -9.4875 0.0000 C 0 0 -4.2868 -9.0750 0.0000 C 0 0 -5.0013 -9.4875 0.0000 N 0 0 -5.0013 -10.3125 0.0000 C 0 0 -4.2868 -10.7250 0.0000 N 0 0 -3.5724 -10.3125 0.0000 C 0 0 -2.8579 -10.7250 0.0000 N 0 0 -2.8579 -11.5500 0.0000 C 0 0 -2.1434 -11.9625 0.0000 C 0 0 -2.1434 -12.7875 0.0000 C 0 0 -2.8579 -13.2000 0.0000 C 0 0 -2.8579 -14.0250 0.0000 O 0 0 -2.1434 -14.4375 0.0000 C 0 0 -2.1434 -15.2625 0.0000 C 0 0 -1.4289 -15.6750 0.0000 C 0 0 -1.4289 -16.5000 0.0000 C 0 0 -2.1434 -16.9125 0.0000 C 0 0 -2.8579 -16.5000 0.0000 C 0 0 -3.5724 -16.9125 0.0000 F 0 0 -2.8579 -15.6750 0.0000 C 0 0 -3.5724 -12.7875 0.0000 C 0 0 -4.2868 -13.2000 0.0000 Cl 0 0 -3.5724 -11.9625 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 3 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 23 29 1 0 20 30 1 0 30 31 1 0 30 32 2 0 17 32 1 0 M END > 7.49485002168009 > 7.92081875395237 $$$$ SciTegic01161211233D 45 51 0 0 0 0 999 V2000 4.7216 -26.6058 0.0000 N 0 0 5.4376 -26.1928 0.0000 C 0 0 5.4347 -25.3628 0.0000 N 0 0 4.7198 -24.9539 0.0000 C 0 0 4.0072 -26.1933 0.0000 C 0 0 4.0085 -25.3649 0.0000 C 0 0 3.2211 -25.1077 0.0000 S 0 0 2.7331 -25.7772 0.0000 C 0 0 3.2191 -26.4480 0.0000 C 0 0 4.7180 -24.1295 0.0000 N 0 0 1.9086 -25.7760 0.0000 C 0 0 1.0826 -25.7704 0.0000 C 0 0 0.2582 -25.7648 0.0000 C 0 0 2 0 0 0 -0.2233 -25.0899 0.0000 C 0 0 -1.0090 -25.3394 0.0000 C 0 0 2 0 0 0 -1.0146 -26.1639 0.0000 C 0 0 -0.2322 -26.4238 0.0000 N 0 0 -1.7194 -24.9209 0.0000 O 0 0 -1.7125 -24.0965 0.0000 C 0 0 -2.4230 -23.6783 0.0000 N 0 0 -0.9950 -23.6903 0.0000 O 0 0 -2.4145 -22.8520 0.0000 C 0 0 -3.1209 -22.4340 0.0000 C 0 0 -3.8407 -22.8366 0.0000 O 0 0 -3.8496 -23.6621 0.0000 C 0 0 -3.1387 -24.0847 0.0000 C 0 0 5.4311 -23.7157 0.0000 C 0 0 6.1428 -24.1294 0.0000 C 0 0 6.1342 -22.4804 0.0000 C 0 0 5.4245 -22.8959 0.0000 C 0 0 6.8541 -22.8909 0.0000 C 0 0 6.8585 -23.7143 0.0000 C 0 0 7.6430 -23.9646 0.0000 C 0 0 8.1235 -23.2958 0.0000 N 0 0 7.6355 -22.6330 0.0000 N 0 0 7.8860 -21.8475 0.0000 S 0 0 8.0946 -21.0443 0.0000 C 0 0 8.6780 -22.0764 0.0000 O 0 0 7.0924 -21.6239 0.0000 O 0 0 8.8963 -20.8259 0.0000 C 0 0 9.1050 -20.0236 0.0000 C 0 0 8.5135 -19.4404 0.0000 C 0 0 7.7103 -19.6650 0.0000 C 0 0 7.5052 -20.4669 0.0000 C 0 0 7.1208 -19.0886 0.0000 F 0 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 28 32 1 0 13 14 1 0 31 29 1 0 2 3 1 0 29 30 2 0 30 27 1 0 31 32 2 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 1 0 7 8 1 0 36 38 2 0 15 18 1 6 36 39 2 0 8 9 2 0 37 40 2 0 18 19 1 0 40 41 1 0 9 5 1 0 41 42 2 0 20 19 1 0 42 43 1 0 4 6 1 0 43 44 2 0 44 37 1 0 19 21 2 0 43 45 1 0 M END > 6.63827216398241 > 7.07058107428571 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.5625 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9208 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -1.8292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2375 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5833 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 1.4542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9208 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 0.1458 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2583 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.1250 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 4.1667 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.7750 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6083 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 4.7417 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2583 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 1.4375 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.7917 0.5333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7667 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9583 -0.6542 0.0000 N 0 0 3 0 0 0 0 0 0 4.5875 0.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.5875 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2875 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -6.6292 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9583 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5875 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2583 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0542 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 5.6375 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 7 2 0 0 0 18 24 1 0 0 0 19 9 1 0 0 0 20 27 1 0 0 0 21 20 1 0 0 0 22 14 1 0 0 0 23 22 2 0 0 0 24 21 1 0 0 0 25 18 2 0 0 0 26 14 2 0 0 0 27 29 2 0 0 0 28 15 1 0 0 0 29 19 1 0 0 0 30 33 1 0 0 0 31 25 1 0 0 0 32 12 1 0 0 0 33 23 1 0 0 0 34 18 1 0 0 0 35 25 1 0 0 0 36 30 1 0 0 0 37 30 1 0 0 0 38 32 1 0 0 0 39 38 1 0 0 0 40 34 2 0 0 0 41 40 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 20 15 2 0 0 0 41 35 2 0 0 0 M END > 6.95860731484177 > 8 $$$$ 08180812482D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 13.9009 -25.9995 0.0000 N 0 0 0 0 0 0 0 0 0 14.6203 -25.5861 0.0000 C 0 0 0 0 0 0 0 0 0 14.6171 -24.7551 0.0000 N 0 0 0 0 0 0 0 0 0 13.8989 -24.3462 0.0000 C 0 0 0 0 0 0 0 0 0 13.1879 -25.5867 0.0000 C 0 0 0 0 0 0 0 0 0 13.1893 -24.7575 0.0000 C 0 0 0 0 0 0 0 0 0 12.4015 -24.4993 0.0000 C 0 0 0 0 0 0 0 0 0 11.9126 -25.1700 0.0000 N 0 0 0 0 0 0 0 0 0 12.3989 -25.8415 0.0000 N 0 0 0 0 0 0 0 0 0 12.0050 -23.7757 0.0000 O 0 0 0 0 0 0 0 0 0 11.1802 -23.7572 0.0000 C 0 0 0 0 0 0 0 0 0 10.7839 -23.0338 0.0000 C 0 0 0 0 0 0 0 0 0 9.9591 -23.0153 0.0000 N 0 0 3 0 0 0 0 0 0 13.8957 -23.5212 0.0000 N 0 0 0 0 0 0 0 0 0 14.6086 -23.1059 0.0000 C 0 0 0 0 0 0 0 0 0 15.3223 -23.5192 0.0000 C 0 0 0 0 0 0 0 0 0 16.0347 -23.1046 0.0000 C 0 0 0 0 0 0 0 0 0 16.0319 -22.2787 0.0000 C 0 0 0 0 0 0 0 0 0 15.3108 -21.8692 0.0000 C 0 0 0 0 0 0 0 0 0 14.6014 -22.2861 0.0000 C 0 0 0 0 0 0 0 0 0 16.7442 -21.8625 0.0000 O 0 0 0 0 0 0 0 0 0 17.4609 -22.2713 0.0000 C 0 0 0 0 0 0 0 0 0 18.1731 -21.8550 0.0000 C 0 0 0 0 0 0 0 0 0 18.8877 -22.2662 0.0000 N 0 0 0 0 0 0 0 0 0 19.5996 -21.8506 0.0000 C 0 0 0 0 0 0 0 0 0 19.5957 -21.0249 0.0000 C 0 0 0 0 0 0 0 0 0 18.8740 -20.6162 0.0000 C 0 0 0 0 0 0 0 0 0 18.1652 -21.0341 0.0000 C 0 0 0 0 0 0 0 0 0 15.3048 -21.0442 0.0000 Cl 0 0 0 0 0 0 0 0 0 9.5687 -22.2901 0.0000 C 0 0 0 0 0 0 0 0 0 8.7476 -22.2697 0.0000 C 0 0 0 0 0 0 0 0 0 8.3154 -22.9728 0.0000 C 0 0 3 0 0 0 0 0 0 8.7105 -23.6982 0.0000 C 0 0 0 0 0 0 0 0 0 9.5378 -23.7204 0.0000 C 0 0 0 0 0 0 0 0 0 7.4907 -22.9513 0.0000 O 0 0 0 0 0 0 0 0 0 7.0971 -22.2263 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 17 18 2 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 4 6 1 0 0 0 18 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 1 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 2 3 1 0 0 0 19 29 1 0 0 0 13 30 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 13 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 6 7 1 0 0 0 32 35 1 0 0 0 16 17 1 0 0 0 35 36 1 0 0 0 M END > 7.55284196865778 > 8.39794000867204 $$$$ 11280715192D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 4.1167 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -9.1250 0.0000 N 0 0 0 0 0 0 0 0 0 6.9625 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 5.5375 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 6.2542 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 6.2500 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 6.2292 -4.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.6792 -6.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.6667 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9792 -7.4792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9750 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 1.2625 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 9 1 0 0 0 6 1 2 0 0 0 7 3 1 0 0 0 8 15 1 0 0 0 9 16 2 0 0 0 10 2 1 0 0 0 11 10 1 0 0 0 12 3 2 0 0 0 13 4 1 0 0 0 14 13 3 0 0 0 15 11 2 0 0 0 16 11 1 0 0 0 17 6 1 0 0 0 18 17 2 0 0 0 19 7 2 0 0 0 20 9 1 0 0 0 21 8 1 0 0 0 22 5 1 0 0 0 23 17 1 0 0 0 24 18 1 0 0 0 25 24 1 0 0 0 26 23 1 0 0 0 18 12 1 0 0 0 4 19 1 0 0 0 5 8 2 0 0 0 M END > 5.5016894462104 > 5.5016894462104 $$$$ 11280715012D 1 1.00000 0.00000 0 23 25 0 0 0 999 V2000 7.1500 -3.5542 0.0000 N 0 0 3 0 0 0 0 0 0 6.0792 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 6.6000 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 7.6417 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5625 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 6.0792 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 7.3000 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 6.0792 -4.7542 0.0000 N 0 0 0 0 0 0 0 0 0 4.0000 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 6.6000 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 5.0417 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 8.1542 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 4.0000 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 7.9417 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.5250 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 5.0417 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 3.4792 -4.4667 0.0000 O 0 0 0 0 0 0 0 0 0 7.6417 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 8.6792 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 8.1542 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 8.6792 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 6 3 0 0 0 9 14 2 0 0 0 10 3 2 0 0 0 11 5 1 0 0 0 12 4 2 0 0 0 13 16 2 0 0 0 14 11 1 0 0 0 15 7 1 0 0 0 16 17 1 0 0 0 17 11 2 0 0 0 18 9 1 0 0 0 19 13 1 0 0 0 20 4 1 0 0 0 21 12 1 0 0 0 22 20 2 0 0 0 23 22 1 0 0 0 15 12 1 0 0 0 23 21 2 0 0 0 13 9 1 0 0 0 M END > 5.67778070526608 > 5.31 $$$$ 05080814032D 1 1.00000 0.00000 0 39 44 0 0 0 999 V2000 2.3764 -3.1675 0.0000 N 0 0 0 0 0 0 0 0 0 3.0935 -2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 3.0906 -1.9227 0.0000 N 0 0 0 0 0 0 0 0 0 2.3746 -1.5133 0.0000 C 0 0 0 0 0 0 0 0 0 1.6611 -2.7543 0.0000 N 0 0 3 0 0 0 0 0 0 1.6623 -1.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0.8781 -1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0.3922 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0.8761 -3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 2.3708 -0.6877 0.0000 N 0 0 0 0 0 0 0 0 0 3.0840 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 3.7986 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 3.7860 0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 3.0763 0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 4.5079 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 4.5107 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 5.2936 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 5.7747 0.1490 0.0000 N 0 0 0 0 0 0 0 0 0 5.2891 0.8126 0.0000 N 0 0 3 0 0 0 0 0 0 5.5416 1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 6.3485 1.7731 0.0000 C 0 0 0 0 0 0 0 0 0 6.8979 1.1596 0.0000 C 0 0 0 0 0 0 0 0 0 7.7042 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 7.9573 2.1204 0.0000 C 0 0 0 0 0 0 0 0 0 7.3980 2.7334 0.0000 C 0 0 0 0 0 0 0 0 0 6.5937 2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 8.2584 0.7216 0.0000 F 0 0 0 0 0 0 0 0 0 0.6243 -0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1830 -0.7148 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4343 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2377 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7945 -0.3655 0.0000 C 0 0 3 0 0 0 0 0 0 -1.5421 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7330 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6011 -0.1895 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1568 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9634 -0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9058 -1.5867 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2144 0.1623 0.0000 O 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 6 7 2 0 0 0 35 36 1 0 0 0 7 8 1 0 0 0 36 37 1 0 0 0 8 9 2 0 0 0 36 38 2 0 0 0 16 17 1 0 0 0 37 39 1 0 0 0 M END > 6.95860731484177 > 6.92081875395237 $$$$ 11280715352D 1 1.00000 0.00000 0 39 43 0 0 0 999 V2000 -3.0458 -2.2917 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1333 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9750 -3.2250 0.0000 S 0 0 3 0 0 0 0 0 0 -2.2750 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5708 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1208 -0.9625 0.0000 S 0 0 0 0 0 0 0 0 0 1.2917 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3250 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5625 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 2.0000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1333 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6000 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -3.6417 0.0000 N 0 0 0 0 0 0 0 0 0 1.2917 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2333 -3.6042 0.0000 O 0 0 0 0 0 0 0 0 0 -6.3542 -3.9667 0.0000 O 0 0 0 0 0 0 0 0 0 3.4375 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3958 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5625 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 1.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.7708 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7167 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 7.0042 0.0625 0.0000 F 0 0 0 0 0 0 0 0 0 5.5792 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 3 2 1 0 0 0 4 16 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 11 1 0 0 0 8 6 1 0 0 0 9 3 2 0 0 0 10 5 2 0 0 0 11 5 1 0 0 0 12 3 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 15 26 2 0 0 0 16 29 1 0 0 0 17 15 1 0 0 0 18 17 2 0 0 0 19 12 1 0 0 0 20 27 2 0 0 0 21 4 2 0 0 0 22 4 2 0 0 0 23 20 1 0 0 0 24 6 1 0 0 0 25 11 2 0 0 0 26 25 1 0 0 0 27 30 1 0 0 0 28 13 1 0 0 0 29 24 1 0 0 0 30 19 2 0 0 0 31 23 1 0 0 0 32 35 1 0 0 0 33 32 2 0 0 0 34 4 1 0 0 0 35 31 1 0 0 0 36 33 1 0 0 0 37 39 1 0 0 0 38 37 2 0 0 0 39 35 2 0 0 0 8 10 1 0 0 0 2 15 1 0 0 0 9 18 1 0 0 0 20 13 1 0 0 0 38 33 1 0 0 0 M END > 8 > 7.92081875395237 $$$$ SciTegic04151115542D 25 28 0 0 0 0 999 V2000 1.6019 -9.4660 0.0000 N 0 0 2.3174 -9.0532 0.0000 C 0 0 2.3146 -8.2236 0.0000 N 0 0 1.6001 -7.8150 0.0000 C 0 0 0.8880 -9.0536 0.0000 N 0 0 0.8846 -8.2257 0.0000 C 0 0 0.0969 -7.9729 0.0000 C 0 0 -0.3877 -8.6449 0.0000 C 0 0 0.1017 -9.3125 0.0000 C 0 0 1.5994 -6.9910 0.0000 N 0 0 2.3127 -6.5784 0.0000 C 0 0 -0.3064 -7.2544 0.0000 C 0 0 -1.1319 -7.2493 0.0000 N 0 0 -1.5391 -6.5301 0.0000 C 0 0 -2.3610 -6.5231 0.0000 C 0 0 -2.7819 -7.2336 0.0000 C 0 0 -2.3748 -7.9528 0.0000 C 0 0 -1.5467 -7.9616 0.0000 C 0 0 -3.6058 -7.2254 0.0000 N 0 0 3.0238 -6.9902 0.0000 C 0 0 3.7367 -6.5783 0.0000 C 0 0 3.7364 -5.7535 0.0000 C 0 0 3.0175 -5.3423 0.0000 C 0 0 2.3076 -5.7565 0.0000 C 0 0 3.0139 -4.5183 0.0000 F 0 0 7 12 1 0 5 1 1 0 12 13 1 0 13 14 1 0 2 3 1 0 3 4 2 0 6 7 2 0 7 8 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 9 2 0 16 19 1 0 9 5 1 0 11 20 2 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 11 1 0 1 2 2 0 23 25 1 0 M END > 7.49485002168009 > 8.22184874961636 $$$$ 11280715302D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 0.8250 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6375 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0.3292 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 1.3167 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1583 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 -0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1625 -1.1792 0.0000 S 0 0 0 0 0 0 0 0 0 -0.1583 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6375 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6375 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3292 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1625 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 1.3167 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 1.8042 0.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0.3292 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 -0.3417 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6000 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6583 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6583 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1625 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0833 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3125 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3125 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 8 3 1 0 0 0 9 5 3 0 0 0 10 13 1 0 0 0 11 8 1 0 0 0 12 8 2 0 0 0 13 2 1 0 0 0 14 15 1 0 0 0 15 10 1 0 0 0 16 4 2 0 0 0 17 4 1 0 0 0 18 14 1 0 0 0 19 6 1 0 0 0 20 7 1 0 0 0 21 22 1 0 0 0 22 15 2 0 0 0 23 14 2 0 0 0 24 21 2 0 0 0 25 18 2 0 0 0 26 20 1 0 0 0 27 23 1 0 0 0 28 27 2 0 0 0 6 2 1 0 0 0 24 18 1 0 0 0 25 28 1 0 0 0 M END > 5.770000000000001 > 5.34 $$$$ 11280715502D 1 1.00000 0.00000 0 30 32 0 0 0 999 V2000 10.3027 -6.2041 0.0000 C 0 0 0 0 0 0 0 0 0 10.3016 -7.0315 0.0000 N 0 0 0 0 0 0 0 0 0 11.0164 -7.4444 0.0000 C 0 0 0 0 0 0 0 0 0 11.0146 -5.7914 0.0000 C 0 0 0 0 0 0 0 0 0 11.7300 -6.2005 0.0000 C 0 0 0 0 0 0 0 0 0 11.7307 -7.0273 0.0000 C 0 0 0 0 0 0 0 0 0 12.4460 -7.4383 0.0000 N 0 0 0 0 0 0 0 0 0 13.1611 -7.0235 0.0000 C 0 0 0 0 0 0 0 0 0 13.1563 -6.1936 0.0000 N 0 0 0 0 0 0 0 0 0 12.4404 -5.7863 0.0000 C 0 0 0 0 0 0 0 0 0 12.4360 -4.9614 0.0000 N 0 0 0 0 0 0 0 0 0 13.1483 -4.5451 0.0000 C 0 0 0 0 0 0 0 0 0 13.8640 -4.9593 0.0000 C 0 0 0 0 0 0 0 0 0 14.5757 -4.5437 0.0000 C 0 0 0 0 0 0 0 0 0 14.5718 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 13.8501 -3.3093 0.0000 C 0 0 0 0 0 0 0 0 0 13.1413 -3.7272 0.0000 C 0 0 0 0 0 0 0 0 0 9.5882 -5.7918 0.0000 N 0 0 0 0 0 0 0 0 0 8.8738 -6.2045 0.0000 C 0 0 0 0 0 0 0 0 0 8.1592 -5.7921 0.0000 C 0 0 0 0 0 0 0 0 0 8.8740 -7.0295 0.0000 O 0 0 0 0 0 0 0 0 0 7.4417 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 13.8429 -2.4843 0.0000 Cl 0 0 0 0 0 0 0 0 0 15.2835 -3.3006 0.0000 F 0 0 0 0 0 0 0 0 0 6.7266 -4.9676 0.0000 C 0 0 0 0 0 0 0 0 0 6.7255 -4.1426 0.0000 N 0 0 3 0 0 0 0 0 0 6.0105 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 6.0093 -2.9061 0.0000 C 0 0 0 0 0 0 0 0 0 7.4394 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 8.1544 -4.1407 0.0000 C 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 3 6 2 0 0 0 26 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 M END > 7.82390874094432 > 6.93554201077308 $$$$ CDK 9/16/09,9:49 35 39 0 0 0 0 0 0 0 0999 V2000 9.3997 -8.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 -9.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8213 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1108 -7.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1043 -9.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3930 -9.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7756 -9.6014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1053 -10.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9265 -10.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9692 -9.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -8.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2786 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 -7.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -7.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 -7.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 -8.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 -7.5031 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5370 -7.8248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2516 -8.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2461 -9.0644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9599 -9.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6767 -9.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6751 -8.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9606 -7.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3893 -7.8215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9580 -7.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6720 -6.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6695 -5.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3835 -5.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3814 -4.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6644 -4.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9480 -4.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9537 -5.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6608 -3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3741 -2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 28 29 2 0 0 0 0 13 14 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 3 4 2 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 15 16 2 0 0 0 0 31 34 1 0 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 M END > 7.30980391997149 > 6.92811799269387 $$$$ 11280714592D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 2.2375 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 3.2750 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0.1625 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7500 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 3.2667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 -3.6792 0.0000 O 0 0 0 0 0 0 0 0 0 3.7917 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8750 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -2.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -0.9792 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 11 1 2 0 0 0 12 11 1 0 0 0 13 12 2 0 0 0 14 6 1 0 0 0 15 18 1 0 0 0 16 8 1 0 0 0 17 8 2 0 0 0 18 23 2 0 0 0 19 11 1 0 0 0 20 16 2 0 0 0 21 19 2 0 0 0 22 9 1 0 0 0 23 14 1 0 0 0 24 15 1 0 0 0 5 21 1 0 0 0 13 4 1 0 0 0 9 15 2 0 0 0 M END > 8.92081875395237 > 7.58502665202918 $$$$ 11280715192D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 4.1167 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -9.1250 0.0000 N 0 0 0 0 0 0 0 0 0 3.4042 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 6.2542 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 2.6917 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 -7.4792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9750 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 6.2292 -4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 6.9625 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.2500 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 11 1 0 0 0 18 12 1 0 0 0 19 16 1 0 0 0 20 21 1 0 0 0 21 14 2 0 0 0 22 20 2 0 0 0 23 18 1 0 0 0 24 17 1 0 0 0 7 12 1 0 0 0 13 4 1 0 0 0 22 16 1 0 0 0 M END > 5.2 > 5.19654288435159 $$$$ CDK 9/16/09,10:0 36 40 0 0 0 0 0 0 0 0999 V2000 11.0260 -16.1058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0246 -16.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7377 -17.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7357 -15.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7317 -14.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0154 -14.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0158 -13.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3003 -13.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5867 -13.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 -14.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3094 -14.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8698 -13.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1578 -13.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4408 -13.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4406 -12.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7245 -12.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 -12.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 -13.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -13.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3087 -13.6751 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -14.8899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.4543 -16.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4549 -16.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2428 -17.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7293 -16.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2419 -15.8445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5565 -16.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0419 -17.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8265 -16.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8258 -16.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0411 -15.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4942 -17.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2477 -17.0691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3334 -16.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0867 -15.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8378 -15.5734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 1 2 2 0 0 0 0 35 36 3 0 0 0 0 M END > 8.52287874528034 > 7.16749108729376 $$$$ 08180812482D 1 1.00000 0.00000 0 29 32 0 0 0 999 V2000 12.2103 -2.9548 0.0000 N 0 0 0 0 0 0 0 0 0 12.9297 -2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 12.9265 -1.7103 0.0000 N 0 0 0 0 0 0 0 0 0 12.2083 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 11.4973 -2.5419 0.0000 C 0 0 0 0 0 0 0 0 0 11.4987 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 10.7108 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 10.2219 -2.1252 0.0000 N 0 0 0 0 0 0 0 0 0 10.7083 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 10.3143 -0.7309 0.0000 O 0 0 0 0 0 0 0 0 0 9.4895 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 9.0932 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 8.2684 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 12.2051 -0.4763 0.0000 N 0 0 0 0 0 0 0 0 0 12.9181 -0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 13.6318 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 14.3443 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 14.3414 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 13.6203 1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 12.9109 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 15.0538 1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 15.7705 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 16.4828 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 17.1974 0.7787 0.0000 N 0 0 0 0 0 0 0 0 0 17.9094 1.1943 0.0000 C 0 0 0 0 0 0 0 0 0 17.9055 2.0201 0.0000 C 0 0 0 0 0 0 0 0 0 17.1838 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 16.4749 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 13.6143 2.0008 0.0000 Cl 0 0 0 0 0 0 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 6 7 1 0 0 0 16 17 1 0 0 0 7 8 2 0 0 0 17 18 2 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 4 6 1 0 0 0 18 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 1 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 2 3 1 0 0 0 19 29 1 0 0 0 M END > 7.79588001734407 > 8.39794000867204 $$$$ 11280715192D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 4.1167 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -9.1250 0.0000 N 0 0 0 0 0 0 0 0 0 3.4042 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 6.2292 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2542 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -7.0417 0.0000 N 0 0 0 0 0 0 0 0 0 2.6917 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 6.9417 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 5.5125 -3.7625 0.0000 N 0 0 0 0 0 0 0 0 0 1.9792 -7.4792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9750 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 6.9542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 6.9625 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.2500 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 14 1 0 0 0 10 4 1 0 0 0 11 10 3 0 0 0 12 5 1 0 0 0 13 12 2 0 0 0 14 17 2 0 0 0 15 6 2 0 0 0 16 8 1 0 0 0 17 16 1 0 0 0 18 9 2 0 0 0 19 9 1 0 0 0 20 12 1 0 0 0 21 13 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 16 2 0 0 0 25 21 1 0 0 0 26 20 1 0 0 0 13 7 1 0 0 0 4 15 1 0 0 0 22 14 1 0 0 0 M END > 5.11407366019857 > 5.11407366019857 $$$$ 11280715472D 1 1.00000 0.00000 0 28 31 0 0 0 999 V2000 4.4125 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 -4.2917 0.0000 N 0 0 0 0 0 0 0 0 0 4.4042 -3.0625 0.0000 N 0 0 0 0 0 0 0 0 0 6.5417 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 5.8375 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 -5.5417 0.0000 N 0 0 0 0 0 0 0 0 0 5.1292 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.9875 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2542 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 9.3917 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 5.8167 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 8.6792 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2625 -3.0500 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.1125 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 7.9667 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 -3.0667 0.0000 O 0 0 0 0 0 0 0 0 0 2.2750 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2750 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 10.1042 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.9875 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 8.6750 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2667 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 10.1000 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 9.3792 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 9 2 0 0 0 7 8 2 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 10 15 1 0 0 0 11 2 1 0 0 0 12 2 2 0 0 0 13 10 1 0 0 0 14 16 2 0 0 0 15 18 2 0 0 0 16 19 1 0 0 0 17 5 1 0 0 0 18 9 1 0 0 0 19 13 1 0 0 0 20 12 1 0 0 0 21 22 2 0 0 0 22 12 1 0 0 0 23 14 1 0 0 0 24 11 2 0 0 0 25 16 1 0 0 0 26 20 1 0 0 0 27 28 1 0 0 0 28 25 2 0 0 0 11 7 1 0 0 0 24 21 1 0 0 0 5 10 2 0 0 0 23 27 2 0 0 0 M END > 6.35654732351381 > 7.61978875828839 $$$$ 11280715472D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 4.9417 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.6625 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 4.9417 -2.8917 0.0000 N 0 0 0 0 0 0 0 0 0 1.3667 -1.6500 0.0000 N 0 0 3 0 0 0 0 0 0 3.5167 -2.8917 0.0000 O 0 0 0 0 0 0 0 0 0 4.9542 -5.3667 0.0000 N 0 0 0 0 0 0 0 0 0 5.6667 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 9.9250 -1.6292 0.0000 N 0 0 0 0 0 0 0 0 0 5.6542 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 -2.4792 0.0000 C 0 0 3 0 0 0 0 0 0 2.0792 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 7.7875 -1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 9.2125 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 7.0750 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 8.5000 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3667 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 7.0792 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 10.6375 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 9.2042 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 10.6292 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 9.9167 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 16 1 0 0 0 7 3 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 10 2 1 0 0 0 11 19 2 0 0 0 12 5 1 0 0 0 13 7 1 0 0 0 14 13 1 0 0 0 15 13 1 0 0 0 16 15 1 0 0 0 17 14 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 25 2 0 0 0 21 18 1 0 0 0 22 3 1 0 0 0 23 12 1 0 0 0 24 12 2 0 0 0 25 24 1 0 0 0 26 23 2 0 0 0 27 6 1 0 0 0 28 30 1 0 0 0 29 11 1 0 0 0 30 10 2 0 0 0 31 19 1 0 0 0 32 33 1 0 0 0 33 31 2 0 0 0 10 8 1 0 0 0 20 26 1 0 0 0 22 28 2 0 0 0 17 6 1 0 0 0 29 32 2 0 0 0 M END > 5.67778070526608 > 7.15490195998574 $$$$ CDK 9/16/09,9:50 36 40 0 0 0 0 0 0 0 0999 V2000 2.4361 -10.2791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 -11.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -11.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 -11.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 -10.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -9.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 -11.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -9.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -8.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -7.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -7.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -7.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 -8.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -9.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -9.0575 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 -7.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 -6.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -6.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -5.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -4.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -5.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -6.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -6.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 -9.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -10.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8805 -9.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4653 -8.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 -9.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7013 -9.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0397 -10.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1943 -11.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0113 -11.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4974 -10.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 -9.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3373 -9.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 24 25 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 24 2 0 0 0 0 5 24 1 0 0 0 0 13 14 2 0 0 0 0 26 29 1 0 0 0 0 14 9 1 0 0 0 0 29 30 1 0 0 0 0 4 7 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 13 15 1 0 0 0 0 3 4 2 0 0 0 0 12 16 1 0 0 0 0 6 8 1 0 0 0 0 16 17 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 7.52287874528034 > 7.09691001300806 $$$$ CDK 6/4/10,11:42 27 29 0 0 0 0 0 0 0 0999 V2000 -5.4264 -8.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -9.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -10.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -9.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -8.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -8.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 -7.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -8.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 -8.8909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -8.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -9.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -10.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 -10.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -11.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 -10.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -10.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -9.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -8.8856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -7.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -8.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -8.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -8.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 -7.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 -7.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -11.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1423 -8.4876 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 M END > 6.01772876696043 > 5.64397414280688 $$$$ 11280715042D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 1.9250 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2875 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 1.9250 -4.6917 0.0000 N 0 0 0 0 0 0 0 0 0 2.4000 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0.4250 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.1750 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 3.5375 -3.0125 0.0000 N 0 0 0 0 0 0 0 0 0 5.0000 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 3.3875 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 5.7125 -2.6667 0.0000 N 0 0 3 0 0 0 0 0 0 0.4250 -4.8542 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2875 -3.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0.4250 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 7.1375 -1.8417 0.0000 N 0 0 3 0 0 0 0 0 0 1.8500 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2875 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 -4.2667 0.0000 O 0 0 0 0 0 0 0 0 0 5.0000 -3.9042 0.0000 O 0 0 0 0 0 0 0 0 0 2.5750 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 6.4250 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 5.7042 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.5750 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 6.4250 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 7.1375 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 0.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.8542 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 -0.4167 0.0000 F 0 0 0 0 0 0 0 0 0 3.0417 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 7.8542 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 8.5667 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 9 1 0 0 0 9 1 2 0 0 0 10 8 1 0 0 0 11 4 1 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 14 11 1 0 0 0 15 3 2 0 0 0 16 7 1 0 0 0 17 7 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 16 2 0 0 0 22 17 1 0 0 0 23 6 2 0 0 0 24 11 2 0 0 0 25 28 2 0 0 0 26 14 1 0 0 0 27 14 1 0 0 0 28 32 1 0 0 0 29 27 1 0 0 0 30 26 1 0 0 0 31 19 1 0 0 0 32 22 2 0 0 0 33 25 1 0 0 0 34 13 1 0 0 0 35 18 1 0 0 0 36 35 1 0 0 0 5 3 1 0 0 0 12 4 2 0 0 0 21 15 1 0 0 0 25 19 1 0 0 0 18 30 1 0 0 0 M END > 7.88605664769316 > 7 $$$$ 11280715132D 1 1.00000 0.00000 0 29 31 0 0 0 999 V2000 0.1917 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3208 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9208 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4458 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1917 -0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4083 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3208 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0.2042 -2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8833 -0.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0.7167 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3583 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4083 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8458 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4833 -0.5500 0.0000 N 0 0 3 0 0 0 0 0 0 -1.3583 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9708 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.2667 -0.2417 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2167 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0083 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4875 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0208 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9708 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 1 0 0 0 5 4 3 0 0 0 6 1 1 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 14 6 1 0 0 0 15 14 2 0 0 0 16 7 2 0 0 0 17 8 2 0 0 0 18 15 1 0 0 0 19 21 1 0 0 0 20 13 2 0 0 0 21 5 1 0 0 0 22 18 1 0 0 0 23 24 2 0 0 0 24 14 1 0 0 0 25 23 1 0 0 0 26 19 1 0 0 0 27 19 1 0 0 0 28 26 1 0 0 0 29 27 1 0 0 0 10 8 1 0 0 0 20 17 1 0 0 0 25 18 2 0 0 0 M END > 7.92081875395237 > 7.42021640338319 $$$$ SciTegic01161211253D 23 24 0 0 0 0 999 V2000 -2.5016 -3.6429 0.0000 C 0 0 -3.3288 -3.6630 0.0000 C 0 0 -3.7232 -4.3881 0.0000 C 0 0 -3.2916 -5.0938 0.0000 C 0 0 -2.4614 -5.0696 0.0000 C 0 0 -2.0708 -4.3440 0.0000 C 0 0 -4.5479 -4.4091 0.0000 Cl 0 0 -1.2461 -4.3204 0.0000 C 0 0 -0.8542 -3.5944 0.0000 C 0 0 -0.0296 -3.5708 0.0000 C 0 0 0.3623 -2.8448 0.0000 O 0 0 0.4032 -4.2731 0.0000 O 0 0 1.1870 -2.8212 0.0000 C 0 0 1.6198 -3.5235 0.0000 C 0 0 2.4444 -3.4999 0.0000 N 0 0 2.9487 -4.1501 0.0000 C 0 0 3.7257 -3.8727 0.0000 C 0 0 3.7021 -3.0481 0.0000 N 0 0 2.9105 -2.8157 0.0000 C 0 0 2.6326 -2.0389 0.0000 C 0 0 2.7175 -4.9420 0.0000 N 0 3 1.9168 -5.1383 0.0000 O 0 5 3.2884 -5.5388 0.0000 O 0 0 5 6 2 0 10 12 2 0 6 1 1 0 11 13 1 0 1 2 2 0 13 14 1 0 3 7 1 0 14 15 1 0 18 19 2 0 3 4 2 0 16 17 2 0 6 8 1 0 8 9 2 0 15 16 1 0 17 18 1 0 19 15 1 0 4 5 1 0 19 20 1 0 9 10 1 0 16 21 1 0 2 3 1 0 10 11 1 0 21 22 1 0 21 23 2 0 M CHG 2 21 1 22 -1 M END > 5.44129142946683 > 5.32148162095989 $$$$ SciTegic01161211263D 23 22 0 0 0 0 999 V2000 1.4152 0.2750 0.0000 C 0 0 1.4141 -0.5523 0.0000 C 0 0 2.1289 -0.9652 0.0000 N 0 3 2.8453 -0.5519 0.0000 C 0 0 2.8425 0.2787 0.0000 C 0 0 2.1271 0.6878 0.0000 C 0 0 2.1287 -1.7902 0.0000 C 0 0 1.4141 -2.2025 0.0000 C 0 0 1.4139 -3.0275 0.0000 C 0 0 0.6993 -3.4399 0.0000 C 0 0 0.6991 -4.2649 0.0000 C 0 0 -0.0154 -4.6772 0.0000 C 0 0 -0.0156 -5.5022 0.0000 C 0 0 -0.7302 -5.9145 0.0000 C 0 0 -0.7304 -6.7395 0.0000 C 0 0 -1.4450 -7.1518 0.0000 C 0 0 -1.4452 -7.9768 0.0000 C 0 0 -2.1598 -8.3892 0.0000 C 0 0 -2.1600 -9.2142 0.0000 C 0 0 -2.8671 -9.6265 0.0000 C 0 0 -2.8636 -10.4515 0.0000 C 0 0 -3.5763 -10.8670 0.0000 C 0 0 -0.7208 -1.4042 0.0000 Cl 0 5 10 11 1 0 11 12 1 0 5 6 2 0 12 13 1 0 6 1 1 0 13 14 1 0 2 3 1 0 14 15 1 0 3 7 1 0 15 16 1 0 16 17 1 0 7 8 1 0 17 18 1 0 3 4 2 0 18 19 1 0 8 9 1 0 19 20 1 0 1 2 2 0 20 21 1 0 9 10 1 0 21 22 1 0 4 5 1 0 M CHG 2 3 1 23 -1 M END > 5.45942028349555 > 5.72630441206991 $$$$ 11280715132D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 3.9875 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 -1.2250 0.0000 N 0 0 0 0 0 0 0 0 0 3.9792 -0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2583 -2.1042 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6958 -1.2250 0.0000 N 0 0 3 0 0 0 0 0 0 1.3917 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7333 -1.8125 0.0000 C 0 0 3 0 0 0 0 0 0 2.9542 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 3.9917 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 1.9042 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 4.5042 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2208 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7333 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.5000 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 5.0250 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3875 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6958 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2083 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 6.0542 -0.3250 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.7708 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2625 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 4.5000 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7958 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2958 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 9 1 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 8 2 1 0 0 0 9 15 1 0 0 0 10 2 2 0 0 0 11 13 2 0 0 0 12 16 1 0 0 0 13 3 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 16 10 1 0 0 0 17 4 1 0 0 0 18 7 1 0 0 0 19 18 2 0 0 0 20 17 2 0 0 0 21 7 2 0 0 0 22 6 1 0 0 0 23 6 1 0 0 0 24 8 2 0 0 0 25 20 1 0 0 0 26 16 2 0 0 0 27 19 1 0 0 0 28 25 1 0 0 0 29 5 1 0 0 0 30 5 1 0 0 0 31 32 2 0 0 0 32 17 1 0 0 0 33 31 1 0 0 0 34 30 1 0 0 0 35 29 1 0 0 0 36 34 1 0 0 0 11 8 1 0 0 0 26 24 1 0 0 0 33 25 2 0 0 0 14 9 1 0 0 0 36 35 1 0 0 0 M END > 7.16749108729376 > 5.79805693659835 $$$$ 11280715422D 1 1.00000 0.00000 0 43 47 0 0 0 999 V2000 -0.8500 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 2.0458 0.0000 S 0 0 0 0 0 0 0 0 0 -0.8500 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 -1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4750 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2458 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 4.6042 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7208 -0.3167 0.0000 N 0 0 0 0 0 0 0 0 0 4.6000 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.6250 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3333 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9583 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5833 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3333 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 2.8250 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0.9875 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 0.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.3750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8208 -0.6667 0.0000 N 0 0 3 0 0 0 0 0 0 -2.7208 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1958 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 5.2167 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 5.2167 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8208 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4292 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7208 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3333 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 5.8375 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 5.8375 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 1 1 0 0 0 4 29 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 3 2 0 0 0 8 1 2 0 0 0 9 8 1 0 0 0 10 6 1 0 0 0 11 6 2 0 0 0 12 3 1 0 0 0 13 2 1 0 0 0 14 9 1 0 0 0 15 5 1 0 0 0 16 7 1 0 0 0 17 9 2 0 0 0 18 16 3 0 0 0 19 14 1 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 10 2 0 0 0 23 12 1 0 0 0 24 30 1 0 0 0 25 19 1 0 0 0 26 24 1 0 0 0 27 25 2 0 0 0 28 19 2 0 0 0 29 26 1 0 0 0 30 32 2 0 0 0 31 20 1 0 0 0 32 23 1 0 0 0 33 35 1 0 0 0 34 17 1 0 0 0 35 27 1 0 0 0 36 13 1 0 0 0 37 15 1 0 0 0 38 33 1 0 0 0 39 33 1 0 0 0 40 34 1 0 0 0 41 40 1 0 0 0 42 36 2 0 0 0 43 37 2 0 0 0 17 11 1 0 0 0 22 7 1 0 0 0 24 20 2 0 0 0 15 13 2 0 0 0 43 42 1 0 0 0 M END > 6.72584215073632 > 7.19382002601611 $$$$ 11280715422D 1 1.00000 0.00000 0 42 46 0 0 0 999 V2000 -0.1500 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4583 -0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1500 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8125 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 -1.8417 0.0000 N 0 0 0 0 0 0 0 0 0 -5.8625 0.2500 0.0000 N 0 0 3 0 0 0 0 0 0 -6.0875 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8125 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8583 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1458 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 1.8417 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8000 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0958 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1208 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4625 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8000 -1.4542 0.0000 O 0 0 0 0 0 0 0 0 0 1.8292 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 0.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.1667 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 3.8000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 4.5167 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3042 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.6667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8000 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 5.4000 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 5.9625 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 12 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 19 1 0 0 0 10 3 2 0 0 0 11 4 2 0 0 0 12 22 1 0 0 0 13 2 1 0 0 0 14 7 1 0 0 0 15 5 1 0 0 0 16 7 2 0 0 0 17 15 3 0 0 0 18 14 1 0 0 0 19 12 2 0 0 0 20 21 1 0 0 0 21 25 2 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 24 8 2 0 0 0 25 13 1 0 0 0 26 29 1 0 0 0 27 26 1 0 0 0 28 18 2 0 0 0 29 31 2 0 0 0 30 20 1 0 0 0 31 25 1 0 0 0 32 27 1 0 0 0 33 16 1 0 0 0 34 32 1 0 0 0 35 9 1 0 0 0 36 33 1 0 0 0 37 34 2 0 0 0 38 34 1 0 0 0 39 36 1 0 0 0 40 38 2 0 0 0 41 37 1 0 0 0 42 40 1 0 0 0 16 11 1 0 0 0 24 5 1 0 0 0 26 20 2 0 0 0 10 9 1 0 0 0 42 41 2 0 0 0 M END > 6.59345981956605 > 6.64397414280688 $$$$ SciTegic01161211253D 25 26 0 0 0 0 999 V2000 -3.0016 -26.0138 0.0000 C 0 0 -3.8288 -26.0338 0.0000 C 0 0 -4.2232 -26.7590 0.0000 C 0 0 -3.7916 -27.4646 0.0000 C 0 0 -2.9614 -27.4404 0.0000 C 0 0 -2.5708 -26.7148 0.0000 C 0 0 -1.7461 -26.6912 0.0000 C 0 0 -1.3542 -25.9652 0.0000 C 0 0 -0.5296 -25.9416 0.0000 C 0 0 -0.1377 -25.2156 0.0000 O 0 0 -0.0968 -26.6440 0.0000 O 0 0 0.6870 -25.1920 0.0000 C 0 0 1.1198 -25.8944 0.0000 C 0 0 1.9444 -25.8707 0.0000 N 0 0 2.4487 -26.5209 0.0000 C 0 0 3.2257 -26.2436 0.0000 C 0 0 3.2021 -25.4189 0.0000 N 0 0 2.4105 -25.1865 0.0000 C 0 0 2.1326 -24.4097 0.0000 C 0 0 2.2175 -27.3128 0.0000 N 0 3 1.4168 -27.5091 0.0000 O 0 5 2.7884 -27.9097 0.0000 O 0 0 -5.0479 -26.7799 0.0000 C 0 0 -5.4784 -26.0762 0.0000 C 0 0 -5.4421 -27.5046 0.0000 C 0 0 6 1 1 0 12 13 1 0 1 2 2 0 13 14 1 0 17 18 2 0 6 7 1 0 15 16 2 0 3 4 2 0 7 8 2 0 14 15 1 0 16 17 1 0 18 14 1 0 8 9 1 0 18 19 1 0 4 5 1 0 15 20 1 0 9 10 1 0 2 3 1 0 20 21 1 0 20 22 2 0 9 11 2 0 3 23 1 0 5 6 2 0 23 24 1 0 10 12 1 0 23 25 1 0 M CHG 2 20 1 21 -1 M END > 5.16621562534352 > 5.00130484168834 $$$$ 11280715062D 1 1.00000 0.00000 0 35 38 0 0 0 999 V2000 1.3292 -0.3500 0.0000 C 0 0 3 0 0 0 0 0 0 3.4167 0.2458 0.0000 N 0 0 3 0 0 0 0 0 0 1.8542 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 7.5750 1.4250 0.0000 C 0 0 3 0 0 0 0 0 0 7.0542 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 5.4917 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 6.0167 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.4917 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 6.5292 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 6.0125 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 6.5292 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 2.3750 -0.3500 0.0000 C 0 0 3 0 0 0 0 0 0 2.3750 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4.9750 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 8.0917 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 7.5750 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 7.7292 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0.2917 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0.2917 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2208 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2208 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 6 22 1 0 0 0 7 6 1 0 0 0 8 1 1 0 0 0 9 1 1 0 0 0 10 6 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 7 1 0 0 0 14 7 2 0 0 0 15 3 1 0 0 0 16 15 1 0 0 0 17 15 1 0 0 0 18 17 1 0 0 0 19 16 1 0 0 0 20 2 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 4 1 0 0 0 24 4 1 0 0 0 25 4 1 0 0 0 26 8 2 0 0 0 27 9 2 0 0 0 28 8 1 0 0 0 29 9 1 0 0 0 30 26 1 0 0 0 31 29 2 0 0 0 32 27 1 0 0 0 33 28 2 0 0 0 34 33 1 0 0 0 35 31 1 0 0 0 32 35 2 0 0 0 30 34 2 0 0 0 2 19 1 0 0 0 11 5 1 0 0 0 M END > 6.25251050774133 > 5.97571962395292 $$$$ CDK 9/16/09,9:45 31 33 0 0 0 0 0 0 0 0999 V2000 -1.1566 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 2.0642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 2.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 3.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 3.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 1.2324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 0.8169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4429 -0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 1.6660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 2.0736 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 14 15 2 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 5 4 2 0 0 0 0 1 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 1 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 19 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 24 26 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 27 28 3 0 0 0 0 9 27 1 0 0 0 0 3 6 2 0 0 0 0 3 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 14 31 1 0 0 0 0 M END > 5.54060751224077 > 5.03151705144606 $$$$ SciTegic01161211242D 39 44 0 0 0 0 999 V2000 1.4410 -20.3452 0.0000 N 0 0 2.1324 -19.9028 0.0000 C 0 0 2.0923 -19.0788 0.0000 N 0 0 1.3610 -18.6972 0.0000 C 0 0 0.7100 -19.9719 0.0000 C 0 0 0.6698 -19.1433 0.0000 C 0 0 -0.1307 -18.9254 0.0000 C 0 0 -0.5853 -19.6195 0.0000 C 0 0 -0.0656 -20.2661 0.0000 N 0 0 1.3229 -17.8730 0.0000 N 0 0 2.0176 -17.4280 0.0000 C 0 0 2.7484 -17.8096 0.0000 C 0 0 2.6672 -16.1615 0.0000 C 0 0 1.9760 -16.6081 0.0000 C 0 0 3.4050 -16.5403 0.0000 C 0 0 3.4423 -17.3635 0.0000 C 0 0 4.2367 -17.5824 0.0000 C 0 0 4.6905 -16.8945 0.0000 N 0 0 4.1764 -16.2505 0.0000 N 0 0 4.3955 -15.4551 0.0000 C 0 0 5.1939 -15.2472 0.0000 C 0 0 5.7735 -15.8382 0.0000 C 0 0 6.5712 -15.6309 0.0000 C 0 0 6.7910 -14.8348 0.0000 C 0 0 6.2069 -14.2461 0.0000 C 0 0 5.4114 -14.4565 0.0000 C 0 0 -1.4093 -19.6595 0.0000 N 0 0 -1.7867 -20.3931 0.0000 C 0 0 -2.6107 -20.4331 0.0000 O 0 0 -1.3400 -21.0867 0.0000 O 0 0 -0.4233 -18.1541 0.0000 C 0 0 0.0984 -17.5150 0.0000 C 0 0 -2.9881 -21.1667 0.0000 C 0 0 -3.8121 -21.2067 0.0000 C 0 0 2 0 0 0 -4.2595 -20.5158 0.0000 C 0 0 -5.0801 -20.5537 0.0000 O 0 0 -5.4614 -21.2857 0.0000 C 0 0 -5.0159 -21.9812 0.0000 C 0 0 -4.1890 -21.9447 0.0000 N 0 0 17 18 2 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 29 33 1 0 1 2 2 0 34 33 1 1 34 35 1 0 2 3 1 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 34 39 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M END > 7.48148606012211 > 7.67778070526608 $$$$ SciTegic01161211262D 46 52 0 0 0 0 999 V2000 6.1247 -2.4453 0.0000 N 0 0 5.4249 -2.0082 0.0000 C 0 0 5.4537 -1.1836 0.0000 C 0 0 4.6965 -2.3957 0.0000 O 0 0 6.1843 -0.7992 0.0000 C 0 0 6.2133 0.0246 0.0000 C 0 0 5.5131 0.4626 0.0000 C 0 0 4.7821 0.0708 0.0000 C 0 0 4.7567 -0.7517 0.0000 C 0 0 4.0297 -1.1419 0.0000 F 0 0 6.8829 -1.2380 0.0000 F 0 0 3.3049 -9.9465 0.0000 N 0 0 2.5811 -9.5516 0.0000 C 0 0 1.8816 -9.9824 0.0000 C 0 0 1.9028 -10.8076 0.0000 N 0 0 2.6297 -11.2001 0.0000 C 0 0 3.3352 -10.7674 0.0000 C 0 0 5.3755 -3.6237 0.0000 C 0 0 5.3495 -4.4507 0.0000 C 0 0 6.0516 -4.8849 0.0000 C 0 0 6.7802 -4.4933 0.0000 C 0 0 6.8023 -3.6629 0.0000 C 0 0 6.0995 -3.2325 0.0000 C 0 0 7.4833 -4.9235 0.0000 C 0 0 7.5019 -5.7490 0.0000 C 0 0 8.2616 -4.6506 0.0000 N 0 0 8.7621 -5.3065 0.0000 C 0 0 8.2950 -5.9846 0.0000 N 0 0 8.7955 -6.6383 0.0000 C 0 0 9.5719 -6.3644 0.0000 C 0 0 9.5512 -5.5414 0.0000 S 0 0 6.7964 -6.1740 0.0000 C 0 0 6.0745 -5.7724 0.0000 C 0 0 5.3678 -6.1968 0.0000 C 0 0 6.8123 -6.9956 0.0000 N 0 0 6.1086 -7.4222 0.0000 C 0 0 5.3781 -7.0235 0.0000 N 0 0 6.1276 -8.2467 0.0000 N 0 0 5.4206 -8.6722 0.0000 C 0 0 4.7035 -8.2699 0.0000 C 0 0 3.9970 -8.6946 0.0000 C 0 0 4.0114 -9.5203 0.0000 C 0 0 4.7381 -9.9197 0.0000 C 0 0 5.4417 -9.4928 0.0000 C 0 0 1.1998 -11.2393 0.0000 C 0 0 0.4743 -10.8463 0.0000 C 0 0 5 11 1 0 1 2 1 0 2 3 1 0 2 4 2 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 15 16 1 0 33 34 1 0 34 37 2 0 22 23 2 0 36 35 2 0 35 32 1 0 25 32 1 0 36 37 1 0 23 18 1 0 24 25 2 0 16 17 1 0 12 13 1 0 25 28 1 0 27 26 2 0 26 24 1 0 21 24 1 0 27 28 1 0 18 19 2 0 12 17 1 0 36 38 1 0 19 20 1 0 38 39 1 0 13 14 1 0 39 40 2 0 20 21 2 0 40 41 1 0 28 29 1 0 41 42 2 0 29 30 2 0 42 43 1 0 30 31 1 0 43 44 2 0 44 39 1 0 31 27 1 0 14 15 1 0 42 12 1 0 21 22 1 0 15 45 1 0 32 33 2 0 45 46 1 0 23 1 1 0 M END > 7.30102999566398 > 7.85387196432176 $$$$ 11280715422D 1 1.00000 0.00000 0 39 42 0 0 0 999 V2000 -0.5208 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5208 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2083 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8750 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -1.8917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2083 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5583 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 1.4917 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2.1625 0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2208 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1542 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 2.1542 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8958 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5833 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.5042 1.3208 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2208 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 1.4667 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.4667 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 0.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8000 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9208 -0.7167 0.0000 N 0 0 3 0 0 0 0 0 0 -2.5583 -1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 4.7792 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2583 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 5.6750 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9208 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5917 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5583 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 5.0875 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 17 7 2 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 20 9 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 32 1 0 0 0 24 14 2 0 0 0 25 29 2 0 0 0 26 27 1 0 0 0 27 18 1 0 0 0 28 15 1 0 0 0 29 20 1 0 0 0 30 33 1 0 0 0 31 12 1 0 0 0 32 26 2 0 0 0 33 22 1 0 0 0 34 39 1 0 0 0 35 26 1 0 0 0 36 30 1 0 0 0 37 30 1 0 0 0 38 31 1 0 0 0 39 35 2 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 34 23 2 0 0 0 M END > 7.14266750356873 > 5.4089353929735 $$$$ 11280715482D 1 1.00000 0.00000 0 32 36 0 0 0 999 V2000 1.3625 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0917 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3625 -3.8375 0.0000 N 0 0 3 0 0 0 0 0 0 0.5792 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0000 -0.2792 0.0000 N 0 0 3 0 0 0 0 0 0 5.4792 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 2.7917 -3.0125 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 4.2167 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 4.2167 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -1.7750 0.0000 N 0 0 0 0 0 0 0 0 0 2.7917 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 5.0000 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7875 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1458 -2.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0.3250 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.7875 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1458 -4.1292 0.0000 O 0 0 0 0 0 0 0 0 0 4.7000 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3833 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.6000 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 12 1 0 0 0 8 16 2 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 19 2 0 0 0 12 18 2 0 0 0 13 2 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 11 1 0 0 0 17 7 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 14 1 0 0 0 21 13 2 0 0 0 22 4 1 0 0 0 23 20 2 0 0 0 24 13 1 0 0 0 25 17 1 0 0 0 26 24 1 0 0 0 27 25 1 0 0 0 28 25 2 0 0 0 29 26 1 0 0 0 30 27 2 0 0 0 31 28 1 0 0 0 32 31 2 0 0 0 2 6 2 0 0 0 10 15 2 0 0 0 11 12 1 0 0 0 8 7 1 0 0 0 30 32 1 0 0 0 M END > 6.69897000433602 > 6.69897000433602 $$$$ SciTegic01161211233D 43 49 0 0 0 0 999 V2000 3.7664 -3.4610 0.0000 N 0 0 4.4828 -3.0477 0.0000 C 0 0 4.4800 -2.2172 0.0000 N 0 0 3.7646 -1.8080 0.0000 C 0 0 3.0516 -3.0482 0.0000 C 0 0 3.0528 -2.2193 0.0000 C 0 0 2.2648 -1.9619 0.0000 S 0 0 1.7766 -2.6318 0.0000 C 0 0 2.2628 -3.3031 0.0000 C 0 0 3.7628 -0.9830 0.0000 N 0 0 0.9516 -2.6306 0.0000 C 0 0 0.1250 -2.6250 0.0000 C 0 0 -0.7000 -2.6194 0.0000 C 0 0 2 0 0 0 -1.1817 -1.9441 0.0000 C 0 0 -1.9681 -2.1937 0.0000 C 0 0 2 0 0 0 -1.9736 -3.0188 0.0000 C 0 0 -1.1908 -3.2789 0.0000 N 0 0 -2.6789 -1.7750 0.0000 O 0 0 -2.6720 -0.9500 0.0000 C 0 0 -3.3830 -0.5315 0.0000 N 0 0 -1.9541 -0.5435 0.0000 O 0 0 -3.3745 0.2953 0.0000 C 0 0 -4.0814 0.7136 0.0000 C 0 0 -4.8017 0.3107 0.0000 O 0 0 -4.8105 -0.5153 0.0000 C 0 0 -4.0991 -0.9382 0.0000 C 0 0 4.4763 -0.5690 0.0000 C 0 0 5.1886 -0.9829 0.0000 C 0 0 5.1799 0.6672 0.0000 C 0 0 4.4698 0.2514 0.0000 C 0 0 5.9003 0.2564 0.0000 C 0 0 5.9047 -0.5676 0.0000 C 0 0 6.6897 -0.8180 0.0000 C 0 0 7.1706 -0.1488 0.0000 C 0 0 6.6823 0.5145 0.0000 N 0 0 6.9329 1.3005 0.0000 S 0 0 7.7254 1.0714 0.0000 O 0 0 6.1388 1.5242 0.0000 O 0 0 7.1844 2.0831 0.0000 C 0 0 7.9676 2.3425 0.0000 C 0 0 7.9629 3.1675 0.0000 C 0 0 7.1768 3.4180 0.0000 S 0 0 6.6958 2.7478 0.0000 C 0 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 28 32 1 0 13 14 1 0 31 29 1 0 2 3 1 0 29 30 2 0 30 27 1 0 31 32 2 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 2 0 7 8 1 0 36 38 2 0 39 40 1 0 15 18 1 6 8 9 2 0 18 19 1 0 9 5 1 0 20 19 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 39 2 0 36 39 1 0 M END > 6.82390874094432 > 6.92081875395237 $$$$ SciTegic 2D 39 43 0 0 1 0 999 V2000 -5.9330 -1.4092 0.0000 C 0 0 -5.1793 -1.7447 0.0000 N 0 0 -5.0931 -2.5652 0.0000 C 0 0 -4.5119 -1.2598 0.0000 C 0 0 -4.5981 -0.4393 0.0000 O 0 0 -3.7582 -1.5954 0.0000 O 0 0 -3.0907 -1.1104 0.0000 C 0 0 2 0 0 0 -3.0907 -0.2854 0.0000 C 0 0 -2.3061 -0.0305 0.0000 N 0 0 -1.8212 -0.6979 0.0000 C 0 0 2 0 0 0 -2.3061 -1.3654 0.0000 C 0 0 -0.9962 -0.6979 0.0000 C 0 0 -0.1712 -0.6979 0.0000 C 0 0 0.6538 -0.6979 0.0000 C 0 0 1.1387 -0.0305 0.0000 C 0 0 1.9233 -0.2854 0.0000 C 0 0 2.6378 0.1271 0.0000 N 0 0 3.3523 -0.2854 0.0000 C 0 0 3.3523 -1.1104 0.0000 N 0 0 2.6378 -1.5229 0.0000 C 0 0 2.6378 -2.3479 0.0000 N 0 0 1.9233 -2.7604 0.0000 C 0 0 1.9233 -3.5854 0.0000 C 0 0 1.2089 -3.9979 0.0000 C 0 0 0.4944 -3.5854 0.0000 C 0 0 -0.2201 -3.9979 0.0000 O 0 0 -0.2201 -4.8229 0.0000 C 0 0 0.4944 -5.2354 0.0000 C 0 0 1.2089 -4.8229 0.0000 C 0 0 1.9233 -5.2354 0.0000 C 0 0 1.9233 -6.0604 0.0000 C 0 0 1.2089 -6.4729 0.0000 C 0 0 1.2089 -7.2979 0.0000 F 0 0 0.4944 -6.0604 0.0000 C 0 0 0.4944 -2.7604 0.0000 C 0 0 -0.2201 -2.3479 0.0000 Cl 0 0 1.2089 -2.3479 0.0000 C 0 0 1.9233 -1.1104 0.0000 C 0 0 1.1387 -1.3654 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 10 12 1 1 12 13 3 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 2 0 28 34 1 0 25 35 1 0 35 36 1 0 35 37 2 0 22 37 1 0 20 38 2 0 16 38 1 0 38 39 1 0 14 39 1 0 M END > 7.39794000867204 > 7.52287874528034 $$$$ SciTegic02291217272D 41 45 0 0 0 0 999 V2000 -2.7431 -1.9000 0.0000 N 0 0 -2.7443 -2.7273 0.0000 C 0 0 -2.0294 -3.1402 0.0000 N 0 0 -1.3130 -2.7269 0.0000 C 0 0 -1.3159 -1.8963 0.0000 C 0 0 -2.0312 -1.4872 0.0000 C 0 0 -2.0337 -0.6622 0.0000 N 0 0 -0.5979 -3.1382 0.0000 O 0 0 0.1159 -2.7246 0.0000 C 0 0 0.8277 -3.1364 0.0000 C 0 0 1.5410 -2.7235 0.0000 C 0 0 1.5402 -1.8976 0.0000 C 0 0 0.8200 -1.4864 0.0000 C 0 0 0.1097 -1.9017 0.0000 C 0 0 -2.7494 -0.2518 0.0000 C 0 0 -2.7485 0.5724 0.0000 C 0 0 -3.4634 0.9827 0.0000 C 0 0 -4.1776 0.5680 0.0000 C 0 0 -4.1725 -0.2612 0.0000 C 0 0 -3.4570 -0.6678 0.0000 C 0 0 -4.8842 -0.6784 0.0000 Cl 0 0 -4.8938 0.9774 0.0000 O 0 0 -4.8974 1.8024 0.0000 C 0 0 -4.1847 2.2180 0.0000 C 0 0 -3.4671 1.8062 0.0000 C 0 0 -2.7549 2.2211 0.0000 C 0 0 -2.7580 3.0469 0.0000 C 0 0 -3.4793 3.4562 0.0000 C 0 0 -4.1885 3.0389 0.0000 C 0 0 -2.0388 1.8113 0.0000 F 0 0 0.8158 -0.6614 0.0000 N 0 0 1.5282 -0.2453 0.0000 C 0 0 2.2448 -0.6541 0.0000 C 0 0 1.5240 0.5797 0.0000 O 0 0 2.9571 -0.2380 0.0000 C 0 0 3.6737 -0.6468 0.0000 C 0 0 3.6764 -1.4719 0.0000 C 0 0 4.3921 -1.8807 0.0000 C 0 0 5.1055 -1.4645 0.0000 C 0 0 5.0986 -0.6352 0.0000 C 0 0 4.3823 -0.2302 0.0000 C 0 0 19 20 2 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 15 16 2 0 32 34 2 0 4 8 1 0 33 35 2 0 16 17 1 0 35 36 1 0 36 37 2 0 17 18 2 0 37 38 1 0 8 9 1 0 38 39 2 0 18 19 1 0 39 40 1 0 4 5 1 0 40 41 2 0 41 36 1 0 M END > 5.77702355010661 > 5.42712839779952 $$$$ 05080814032D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 -1.4782 -10.8303 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5406 -9.4944 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9945 -10.1850 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7435 -9.7130 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7063 -10.5397 0.0000 N 0 0 3 0 0 0 0 0 0 0.0271 -10.9191 0.0000 N 0 0 0 0 0 0 0 0 0 0.7237 -10.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0.6823 -9.6432 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0514 -9.2676 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8319 -8.7226 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0921 -8.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0.6012 -7.9963 0.0000 C 0 0 0 0 0 0 0 0 0 1.3359 -8.3774 0.0000 C 0 0 0 0 0 0 0 0 0 1.2495 -6.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0.5597 -7.1784 0.0000 C 0 0 0 0 0 0 0 0 0 1.9901 -7.1066 0.0000 C 0 0 0 0 0 0 0 0 0 2.0256 -7.9281 0.0000 C 0 0 0 0 0 0 0 0 0 2.8179 -8.1484 0.0000 C 0 0 0 0 0 0 0 0 0 3.2721 -7.4628 0.0000 N 0 0 0 0 0 0 0 0 0 2.7605 -6.8191 0.0000 N 0 0 3 0 0 0 0 0 0 2.9814 -6.0242 0.0000 C 0 0 0 0 0 0 0 0 0 3.7802 -5.8181 0.0000 C 0 0 0 0 0 0 0 0 0 4.3566 -6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 5.1548 -6.2020 0.0000 C 0 0 0 0 0 0 0 0 0 5.3763 -5.4064 0.0000 C 0 0 0 0 0 0 0 0 0 4.7934 -4.8165 0.0000 C 0 0 0 0 0 0 0 0 0 3.9975 -5.0252 0.0000 C 0 0 0 0 0 0 0 0 0 5.7324 -6.7910 0.0000 F 0 0 0 0 0 0 0 0 0 -2.6460 -8.5889 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1688 -9.2270 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9829 -9.0934 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5058 -9.7316 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3199 -9.5978 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8358 -10.2361 0.0000 N 0 0 0 0 0 0 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 14 15 2 0 0 0 32 33 1 0 0 0 15 12 1 0 0 0 33 34 1 0 0 0 M END > 6.79588001734407 > 6.88605664769316 $$$$ CDK 6/4/10,11:42 27 29 0 0 0 0 0 0 0 0999 V2000 3.3111 -9.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -10.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0247 -10.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 -10.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -9.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -8.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 -7.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 -8.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 -9.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -8.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 -9.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 -10.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -11.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 -11.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3169 -11.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3111 -10.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5954 -9.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 -9.1689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 -7.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3091 -8.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0211 -9.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7335 -8.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7308 -7.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0098 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3003 -7.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0335 -11.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -8.7710 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 M END > 5.97061622231479 > 5.57511836336893 $$$$ 11280714592D 1 1.00000 0.00000 0 23 25 0 0 0 999 V2000 2.7542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0.1625 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7500 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 3.2667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 -3.6792 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8750 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 13 2 0 0 0 8 6 1 0 0 0 9 2 1 0 0 0 10 2 2 0 0 0 11 12 2 0 0 0 12 3 1 0 0 0 13 10 1 0 0 0 14 5 1 0 0 0 15 8 1 0 0 0 16 8 2 0 0 0 17 15 2 0 0 0 18 14 2 0 0 0 19 18 1 0 0 0 20 21 2 0 0 0 21 14 1 0 0 0 22 20 1 0 0 0 23 19 1 0 0 0 10 11 1 0 0 0 4 7 1 0 0 0 19 22 2 0 0 0 M END > 9.31875876262441 > 8.05551732784983 $$$$ SciTegic03161210572D 37 41 0 0 0 0 999 V2000 1.6171 -24.7714 0.0000 C 0 0 2.0269 -25.4901 0.0000 C 0 0 2.8524 -25.4936 0.0000 C 0 0 3.2691 -24.7791 0.0000 C 0 0 2.8542 -24.0596 0.0000 C 0 0 2.0301 -24.0597 0.0000 C 0 0 3.2619 -26.2098 0.0000 Cl 0 0 4.0940 -24.7811 0.0000 O 0 0 4.5083 -24.0676 0.0000 C 0 0 5.3333 -24.0696 0.0000 C 0 0 0.7921 -24.7683 0.0000 N 0 0 0.3769 -25.4812 0.0000 C 0 0 -0.4471 -25.4734 0.0000 C 0 0 -0.8622 -26.1855 0.0000 C 0 0 -0.4523 -26.9025 0.0000 N 0 0 0.3770 -26.9029 0.0000 C 0 0 0.7883 -26.1903 0.0000 N 0 0 5.7407 -24.7848 0.0000 C 0 0 6.5650 -24.7872 0.0000 C 0 0 6.9800 -24.0732 0.0000 C 0 0 6.5649 -23.3553 0.0000 C 0 0 5.7420 -23.3565 0.0000 C 0 0 -1.6872 -26.1820 0.0000 C 0 0 -0.8547 -24.7561 0.0000 C 0 0 -1.2644 -24.0394 0.0000 C 0 0 6.9754 -25.5029 0.0000 F 0 0 -1.6737 -23.3231 0.0000 C 0 0 -1.3982 -22.5419 0.0000 C 0 0 -2.0518 -22.0385 0.0000 C 0 0 -2.7326 -22.5045 0.0000 C 0 0 -2.4996 -23.2959 0.0000 O 0 0 -3.5098 -22.2278 0.0000 C 0 0 -4.1383 -22.7627 0.0000 N 0 0 -4.9281 -22.5220 0.0000 C 0 0 -5.4044 -23.1956 0.0000 C 0 0 -4.9109 -23.8568 0.0000 C 0 0 -4.1297 -23.5917 0.0000 C 0 0 10 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 27 28 2 0 1 2 2 0 13 14 1 0 3 7 1 0 14 15 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 27 1 0 3 4 2 0 30 32 1 0 15 16 1 0 32 33 1 0 33 34 1 0 4 8 1 0 16 17 2 0 17 12 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 33 1 0 M END > 7.10237290870956 > 6.85387196432176 $$$$ 11280715422D 1 1.00000 0.00000 0 40 43 0 0 0 999 V2000 -0.5625 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1333 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4208 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5625 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8625 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9958 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7083 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2833 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2833 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 1.5792 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9958 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2875 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 2.2792 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5625 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8458 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2750 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1333 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4208 -1.5792 0.0000 O 0 0 0 0 0 0 0 0 0 3.0542 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 1.5542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5583 -0.3417 0.0000 N 0 0 3 0 0 0 0 0 0 3.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8417 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7208 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 4.4542 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5583 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2625 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7208 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 5.0625 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 4.6167 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4250 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 5.8375 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.3875 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 6.0042 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 9 1 0 0 0 8 7 1 0 0 0 9 1 2 0 0 0 10 5 1 0 0 0 11 5 2 0 0 0 12 3 1 0 0 0 13 6 1 0 0 0 14 7 2 0 0 0 15 13 3 0 0 0 16 17 1 0 0 0 17 20 2 0 0 0 18 2 1 0 0 0 19 10 2 0 0 0 20 12 1 0 0 0 21 25 1 0 0 0 22 2 2 0 0 0 23 4 2 0 0 0 24 21 1 0 0 0 25 28 2 0 0 0 26 18 1 0 0 0 27 16 1 0 0 0 28 20 1 0 0 0 29 24 1 0 0 0 30 14 1 0 0 0 31 29 1 0 0 0 32 26 1 0 0 0 33 26 1 0 0 0 34 30 1 0 0 0 35 31 2 0 0 0 36 31 1 0 0 0 37 34 1 0 0 0 38 35 1 0 0 0 39 36 2 0 0 0 40 39 1 0 0 0 14 11 1 0 0 0 19 6 1 0 0 0 21 16 2 0 0 0 40 38 2 0 0 0 M END > 6.65169513695184 > 6.60906489289662 $$$$ SciTegic01161211242D 39 44 0 0 0 0 999 V2000 2.2079 -1.4500 0.0000 N 0 0 2.9199 -1.0417 0.0000 C 0 0 2.9199 -0.2167 0.0000 N 0 0 2.2079 0.2000 0.0000 C 0 0 1.4958 -1.0417 0.0000 C 0 0 1.4959 -0.2121 0.0000 C 0 0 0.7069 0.0443 0.0000 C 0 0 0.2192 -0.6268 0.0000 C 0 0 0.7068 -1.2979 0.0000 N 0 0 2.2098 1.0250 0.0000 N 0 0 2.9253 1.4358 0.0000 C 0 0 3.6367 1.0193 0.0000 C 0 0 3.6356 2.6693 0.0000 C 0 0 2.9235 2.2568 0.0000 C 0 0 4.3541 2.2552 0.0000 C 0 0 4.3514 1.4312 0.0000 C 0 0 5.1343 1.1740 0.0000 C 0 0 5.6209 1.8391 0.0000 N 0 0 5.1386 2.5073 0.0000 N 0 0 5.3961 3.2911 0.0000 C 0 0 6.2036 3.4600 0.0000 C 0 0 6.7538 2.8416 0.0000 C 0 0 7.5607 3.0100 0.0000 C 0 0 7.8188 3.7945 0.0000 C 0 0 7.2640 4.4142 0.0000 C 0 0 6.4592 4.2441 0.0000 C 0 0 -0.6058 -0.6268 0.0000 N 0 0 -1.0183 -1.3413 0.0000 C 0 0 -1.8433 -1.3413 0.0000 O 0 0 -0.6058 -2.0558 0.0000 O 0 0 0.4520 0.8290 0.0000 C 0 0 1.0041 1.4420 0.0000 C 0 0 -2.2558 -2.0558 0.0000 C 0 0 -3.0808 -2.0557 0.0000 C 0 0 -3.4933 -2.7702 0.0000 N 0 0 -4.3099 -2.8605 0.0000 C 0 0 -4.4800 -3.6675 0.0000 C 0 0 -3.7722 -4.0800 0.0000 N 0 0 -3.1592 -3.5279 0.0000 C 0 0 17 18 2 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 29 33 1 0 1 2 2 0 33 34 1 0 2 3 1 0 34 35 1 0 35 36 1 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 35 1 0 M END > 7.39794000867204 > 7.35654732351381 $$$$ 08180812482D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 12.7229 -18.5653 0.0000 N 0 0 0 0 0 0 0 0 0 13.4422 -18.1520 0.0000 C 0 0 0 0 0 0 0 0 0 13.4391 -17.3208 0.0000 N 0 0 0 0 0 0 0 0 0 12.7210 -16.9120 0.0000 C 0 0 0 0 0 0 0 0 0 12.0099 -18.1524 0.0000 C 0 0 0 0 0 0 0 0 0 12.0114 -17.3233 0.0000 C 0 0 0 0 0 0 0 0 0 11.2235 -17.0651 0.0000 C 0 0 0 0 0 0 0 0 0 10.7347 -17.7358 0.0000 N 0 0 0 0 0 0 0 0 0 11.2210 -18.4073 0.0000 N 0 0 0 0 0 0 0 0 0 10.8271 -16.3416 0.0000 O 0 0 0 0 0 0 0 0 0 10.0023 -16.3231 0.0000 C 0 0 0 0 0 0 0 0 0 9.6059 -15.5995 0.0000 C 0 0 0 0 0 0 0 0 0 8.7811 -15.5811 0.0000 N 0 0 3 0 0 0 0 0 0 12.7178 -16.0870 0.0000 N 0 0 0 0 0 0 0 0 0 13.4306 -15.6718 0.0000 C 0 0 0 0 0 0 0 0 0 14.1444 -16.0850 0.0000 C 0 0 0 0 0 0 0 0 0 14.8567 -15.6704 0.0000 C 0 0 0 0 0 0 0 0 0 14.8540 -14.8445 0.0000 C 0 0 0 0 0 0 0 0 0 14.1329 -14.4350 0.0000 C 0 0 0 0 0 0 0 0 0 13.4234 -14.8520 0.0000 C 0 0 0 0 0 0 0 0 0 15.5663 -14.4284 0.0000 O 0 0 0 0 0 0 0 0 0 16.2828 -14.8371 0.0000 C 0 0 0 0 0 0 0 0 0 16.9952 -14.4209 0.0000 C 0 0 0 0 0 0 0 0 0 17.7098 -14.8321 0.0000 N 0 0 0 0 0 0 0 0 0 18.4216 -14.4165 0.0000 C 0 0 0 0 0 0 0 0 0 18.4177 -13.5906 0.0000 C 0 0 0 0 0 0 0 0 0 17.6961 -13.1821 0.0000 C 0 0 0 0 0 0 0 0 0 16.9873 -13.6000 0.0000 C 0 0 0 0 0 0 0 0 0 14.1268 -13.6101 0.0000 Cl 0 0 0 0 0 0 0 0 0 8.3908 -14.8559 0.0000 C 0 0 0 0 0 0 0 0 0 7.5697 -14.8356 0.0000 C 0 0 0 0 0 0 0 0 0 7.1375 -15.5387 0.0000 N 0 0 0 0 0 0 0 0 0 7.5326 -16.2640 0.0000 C 0 0 0 0 0 0 0 0 0 8.3599 -16.2863 0.0000 C 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 16 17 1 0 0 0 7 8 2 0 0 0 17 18 2 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 4 6 1 0 0 0 18 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 1 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 2 3 1 0 0 0 19 29 1 0 0 0 13 30 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 13 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 M END > 8.09691001300806 > 8.52287874528034 $$$$ CDK 9/16/09,9:56 37 41 0 0 0 0 0 0 0 0999 V2000 -5.4583 -8.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -9.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 -8.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 -7.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4604 -7.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 -8.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -8.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 -8.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -9.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -7.7162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -7.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -8.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -9.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -8.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 -7.9698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -7.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -6.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -6.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -6.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -6.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -5.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -5.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -5.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -4.2231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -5.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -5.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 -6.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -6.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -7.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 -7.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 -7.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -6.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -7.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -9.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3802 -10.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3746 -11.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0862 -11.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 6 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 2 34 1 0 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 1 0 0 0 0 16 17 1 0 0 0 0 36 37 1 0 0 0 0 M END > 6.88605664769316 > 6.95860731484177 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.5708 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5708 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2125 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.0667 -1.7667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2125 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4833 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 1.3375 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 1.9667 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1208 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9625 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6917 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7500 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3958 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1208 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 1.3167 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 0.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.6792 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6625 -0.6625 0.0000 N 0 0 3 0 0 0 0 0 0 5.2792 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4875 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 5.9792 2.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.1250 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 4.7292 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0375 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0333 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2917 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6625 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4875 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1208 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 26 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 22 1 0 0 0 28 37 1 0 0 0 29 34 1 0 0 0 30 27 1 0 0 0 31 12 1 0 0 0 32 29 1 0 0 0 33 35 1 0 0 0 34 36 2 0 0 0 35 30 2 0 0 0 36 30 1 0 0 0 37 21 1 0 0 0 38 28 1 0 0 0 39 28 1 0 0 0 40 31 1 0 0 0 41 40 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 29 33 2 0 0 0 M END > 7.29242982390206 > 7.61978875828839 $$$$ 11280715162D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 3.4250 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.4167 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7125 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 2.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0.5792 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1292 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 2.0042 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1458 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1375 -2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 9 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 2 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 15 1 0 0 0 10 4 2 0 0 0 11 6 1 0 0 0 12 5 1 0 0 0 13 8 2 0 0 0 14 2 1 0 0 0 15 12 1 0 0 0 16 13 1 0 0 0 17 12 2 0 0 0 18 4 1 0 0 0 19 6 1 0 0 0 20 13 1 0 0 0 10 17 1 0 0 0 16 11 2 0 0 0 M END > 5.48148606012211 > 5.39794000867204 $$$$ 05080814032D 1 1.00000 0.00000 0 38 43 0 0 0 999 V2000 1.1297 -24.4164 0.0000 N 0 0 0 0 0 0 0 0 0 1.8467 -24.0028 0.0000 C 0 0 0 0 0 0 0 0 0 1.8438 -23.1716 0.0000 N 0 0 0 0 0 0 0 0 0 1.1279 -22.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0.4144 -24.0033 0.0000 N 0 0 3 0 0 0 0 0 0 0.4156 -23.1783 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3686 -22.9222 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8545 -23.5889 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3706 -24.2569 0.0000 C 0 0 0 0 0 0 0 0 0 1.1241 -21.9365 0.0000 N 0 0 0 0 0 0 0 0 0 1.8372 -21.5205 0.0000 C 0 0 0 0 0 0 0 0 0 2.5519 -21.9348 0.0000 C 0 0 0 0 0 0 0 0 0 2.5393 -20.2836 0.0000 C 0 0 0 0 0 0 0 0 0 1.8295 -20.7014 0.0000 C 0 0 0 0 0 0 0 0 0 3.2611 -20.6929 0.0000 C 0 0 0 0 0 0 0 0 0 3.2639 -21.5152 0.0000 C 0 0 0 0 0 0 0 0 0 4.0469 -21.7668 0.0000 C 0 0 0 0 0 0 0 0 0 4.5280 -21.0998 0.0000 N 0 0 0 0 0 0 0 0 0 4.0424 -20.4362 0.0000 N 0 0 3 0 0 0 0 0 0 4.2947 -19.6502 0.0000 C 0 0 0 0 0 0 0 0 0 5.1017 -19.4757 0.0000 C 0 0 0 0 0 0 0 0 0 5.6511 -20.0892 0.0000 C 0 0 0 0 0 0 0 0 0 6.4574 -19.9153 0.0000 C 0 0 0 0 0 0 0 0 0 6.7106 -19.1285 0.0000 C 0 0 0 0 0 0 0 0 0 6.1512 -18.5154 0.0000 C 0 0 0 0 0 0 0 0 0 5.3470 -18.6926 0.0000 C 0 0 0 0 0 0 0 0 0 7.0117 -20.5272 0.0000 F 0 0 0 0 0 0 0 0 0 -0.6225 -22.1366 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4297 -21.9637 0.0000 N 0 0 3 0 0 0 0 0 0 -1.6810 -21.1783 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4844 -21.0043 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0412 -21.6143 0.0000 C 0 0 3 0 0 0 0 0 0 -2.7888 -22.4015 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9797 -22.5784 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8478 -21.4384 0.0000 N 0 0 0 0 0 0 0 0 0 -4.4035 -22.0490 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2102 -21.8731 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7658 -22.4836 0.0000 O 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 6 7 2 0 0 0 35 36 1 0 0 0 7 8 1 0 0 0 36 37 1 0 0 0 8 9 2 0 0 0 37 38 1 0 0 0 M END > 7.31875876262441 > 7.50863830616573 $$$$ 11280715512D 1 1.00000 0.00000 0 33 36 0 0 0 999 V2000 -4.2431 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2443 -2.6482 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5294 -3.0610 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8130 -2.6477 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8159 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5312 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0979 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9591 -3.0601 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3841 -2.6454 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6689 -3.0568 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6723 -3.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0.0420 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0.7568 -3.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0.7528 -3.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0.0380 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3874 -4.2917 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.4724 -4.2883 0.0000 N 0 0 0 0 0 0 0 0 0 1.4748 -5.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0.7600 -5.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0.7620 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4782 -6.7612 0.0000 N 0 0 0 0 0 0 0 0 0 2.1883 -5.5194 0.0000 C 0 0 0 0 0 0 0 0 0 2.1932 -6.3399 0.0000 C 0 0 0 0 0 0 0 0 0 2.9003 -5.1025 0.0000 C 0 0 0 0 0 0 0 0 0 3.6125 -4.6833 0.0000 C 0 0 0 0 0 0 0 0 0 4.3250 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 5.0417 -4.6783 0.0000 N 0 0 0 0 0 0 0 0 0 5.7537 -4.2624 0.0000 C 0 0 0 0 0 0 0 0 0 5.7495 -3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 5.0274 -3.0276 0.0000 C 0 0 0 0 0 0 0 0 0 4.3183 -3.4459 0.0000 C 0 0 0 0 0 0 0 0 0 6.4702 -4.6712 0.0000 C 0 0 0 0 0 0 0 0 0 7.1826 -4.2551 0.0000 N 0 0 0 0 0 0 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 2 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 15 10 1 0 0 0 28 32 1 0 0 0 3 4 2 0 0 0 32 33 1 0 0 0 M END > 7.67778070526608 > 7.42021640338319 $$$$ 11280715292D 1 1.00000 0.00000 0 32 34 0 0 0 999 V2000 2.9917 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2.4750 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 -2.2875 0.0000 N 0 0 0 0 0 0 0 0 0 2.9792 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0.3792 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6583 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4750 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1708 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 -3.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0.8917 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 3.5167 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 4.0125 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1708 -1.4542 0.0000 O 0 0 0 0 0 0 0 0 0 1.9542 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.5375 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7208 -4.1542 0.0000 N 0 0 3 0 0 0 0 0 0 -1.6958 -2.3542 0.0000 O 0 0 0 0 0 0 0 0 0 5.0667 -1.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.2083 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 4.0042 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7000 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7208 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2458 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 12 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 9 7 1 0 0 0 10 2 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 3 1 0 0 0 14 10 1 0 0 0 15 4 1 0 0 0 16 15 2 0 0 0 17 5 2 0 0 0 18 9 2 0 0 0 19 8 2 0 0 0 20 16 1 0 0 0 21 14 2 0 0 0 22 27 1 0 0 0 23 9 1 0 0 0 24 20 1 0 0 0 25 29 1 0 0 0 26 28 2 0 0 0 27 25 1 0 0 0 28 15 1 0 0 0 29 23 1 0 0 0 30 26 1 0 0 0 31 22 1 0 0 0 32 22 1 0 0 0 8 11 1 0 0 0 21 19 1 0 0 0 30 20 2 0 0 0 M END > 8.61978875828839 > 6.95860731484177 $$$$ SciTegic05161214222D 24 27 0 0 0 0 999 V2000 -5.0514 2.6875 0.0000 C 0 0 -5.0526 1.8602 0.0000 C 0 0 -4.3378 1.4473 0.0000 C 0 0 -3.6213 1.8606 0.0000 C 0 0 -3.6242 2.6912 0.0000 C 0 0 -4.3396 3.1003 0.0000 C 0 0 -2.9098 1.4467 0.0000 C 0 0 -2.9375 0.6218 0.0000 N 0 0 -2.1618 0.3410 0.0000 N 0 0 -1.6550 0.9921 0.0000 C 0 0 -2.1177 1.6751 0.0000 C 0 0 -0.8315 0.9664 0.0000 C 0 0 -0.4434 0.2371 0.0000 C 0 0 0.3803 0.2095 0.0000 C 0 0 0.8170 0.9105 0.0000 C 0 0 0.4240 1.6407 0.0000 C 0 0 -0.3985 1.6647 0.0000 C 0 0 -1.9377 -0.4531 0.0000 C 0 0 -2.4444 -1.1042 0.0000 N 0 0 -1.9818 -1.7873 0.0000 C 0 0 -1.1892 -1.5584 0.0000 C 0 0 -1.1620 -0.7339 0.0000 S 0 0 -2.2626 -2.5630 0.0000 O 0 0 -5.7660 3.0999 0.0000 C 0 0 5 6 2 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 M END > 5.96657624451305 > 5.64975198166584 $$$$ 11280715512D 1 1.00000 0.00000 0 42 45 0 0 0 999 V2000 -3.2306 -12.9541 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2318 -13.7815 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5169 -14.1944 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8005 -13.7810 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8034 -12.9505 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5187 -12.5414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0854 -14.1924 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9466 -14.1934 0.0000 F 0 0 0 0 0 0 0 0 0 -0.3716 -13.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0.3436 -14.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0.3402 -15.0136 0.0000 C 0 0 0 0 0 0 0 0 0 1.0545 -15.4249 0.0000 C 0 0 0 0 0 0 0 0 0 1.7693 -15.0112 0.0000 C 0 0 0 0 0 0 0 0 0 1.7653 -14.1819 0.0000 C 0 0 0 0 0 0 0 0 0 1.0505 -13.7744 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3749 -15.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.4849 -15.4216 0.0000 N 0 0 0 0 0 0 0 0 0 2.4873 -16.2466 0.0000 C 0 0 0 0 0 0 0 0 0 1.7725 -16.6591 0.0000 N 0 0 0 0 0 0 0 0 0 1.7745 -17.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4907 -17.8946 0.0000 N 0 0 0 0 0 0 0 0 0 3.2008 -16.6527 0.0000 C 0 0 0 0 0 0 0 0 0 3.2057 -17.4732 0.0000 C 0 0 0 0 0 0 0 0 0 3.9128 -16.2359 0.0000 C 0 0 0 0 0 0 0 0 0 4.6250 -15.8167 0.0000 C 0 0 0 0 0 0 0 0 0 5.3375 -15.4000 0.0000 C 0 0 0 0 0 0 0 0 0 6.0542 -15.8117 0.0000 N 0 0 0 0 0 0 0 0 0 6.7662 -15.3957 0.0000 C 0 0 0 0 0 0 0 0 0 6.7620 -14.5694 0.0000 C 0 0 0 0 0 0 0 0 0 6.0399 -14.1609 0.0000 C 0 0 0 0 0 0 0 0 0 5.3308 -14.5792 0.0000 C 0 0 0 0 0 0 0 0 0 7.4827 -15.8045 0.0000 C 0 0 0 0 0 0 0 0 0 8.1951 -15.3884 0.0000 N 0 0 0 0 0 0 0 0 0 8.9116 -15.7973 0.0000 C 0 0 0 0 0 0 0 0 0 9.6240 -15.3812 0.0000 N 0 0 0 0 0 0 0 0 0 8.9158 -16.6223 0.0000 O 0 0 0 0 0 0 0 0 0 10.3406 -15.7900 0.0000 C 0 0 0 0 0 0 0 0 0 11.0529 -15.3739 0.0000 C 0 0 0 0 0 0 0 0 0 11.7695 -15.7828 0.0000 S 0 0 3 0 0 0 0 0 0 12.4792 -16.1917 0.0000 C 0 0 0 0 0 0 0 0 0 12.1799 -15.0671 0.0000 O 0 0 0 0 0 0 0 0 0 11.3643 -16.5014 0.0000 O 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 2 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 15 10 1 0 0 0 28 32 1 0 0 0 3 4 2 0 0 0 32 33 1 0 0 0 11 16 1 0 0 0 33 34 1 0 0 0 2 8 1 0 0 0 34 35 1 0 0 0 13 17 1 0 0 0 34 36 2 0 0 0 35 37 1 0 0 0 17 18 1 0 0 0 37 38 1 0 0 0 7 9 1 0 0 0 38 39 1 0 0 0 18 19 2 0 0 0 39 40 1 0 0 0 4 5 1 0 0 0 39 41 2 0 0 0 19 20 1 0 0 0 39 42 2 0 0 0 M END > 7.82390874094432 > 8.04575749056067 $$$$ SciTegic01161211232D 27 28 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 C 0 0 4.9319 -2.0991 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 N 0 0 2.6003 -3.7467 0.0000 C 0 0 2.6056 -5.2467 0.0000 C 0 0 3.9072 -5.9922 0.0000 C 0 0 5.2037 -5.2377 0.0000 C 0 0 5.1985 -3.7377 0.0000 C 0 0 3.8969 -2.9922 0.0000 C 0 0 6.4941 -2.9802 0.0000 N 0 0 6.4882 -1.7802 0.0000 C 0 0 7.5364 -3.5748 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 10.2977 -1.4947 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 3 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 17 19 1 0 19 20 1 0 19 21 1 0 11 22 2 0 22 5 1 0 22 23 1 0 23 24 2 0 24 3 1 0 24 25 1 0 25 26 1 0 M END > 6.07058107428571 > 6.07058107428571 $$$$ SciTegic04151115542D 45 50 0 0 0 0 999 V2000 3.5461 -13.2887 0.0000 C 0 0 3.5449 -14.1161 0.0000 C 0 0 4.2599 -14.5291 0.0000 C 0 0 4.2581 -12.8759 0.0000 C 0 0 4.9735 -13.2851 0.0000 C 0 0 4.9743 -14.1119 0.0000 C 0 0 5.6896 -14.5230 0.0000 N 0 0 6.4047 -14.1081 0.0000 C 0 0 6.4000 -13.2782 0.0000 N 0 0 5.6840 -12.8708 0.0000 C 0 0 5.6796 -12.0458 0.0000 N 0 0 6.3920 -11.6295 0.0000 C 0 0 7.1041 -12.0416 0.0000 C 0 0 7.8159 -11.6260 0.0000 C 0 0 7.8120 -10.8000 0.0000 C 0 0 7.0903 -10.3915 0.0000 C 0 0 6.3814 -10.8095 0.0000 C 0 0 8.5324 -12.0350 0.0000 Cl 0 0 8.5238 -10.3828 0.0000 O 0 0 9.2411 -10.7905 0.0000 C 0 0 9.9528 -10.3733 0.0000 C 0 0 10.6681 -10.7837 0.0000 C 0 0 11.3794 -10.3672 0.0000 C 0 0 11.3744 -9.5412 0.0000 C 0 0 10.6521 -9.1336 0.0000 C 0 0 9.9437 -9.5525 0.0000 C 0 0 12.0964 -10.7753 0.0000 F 0 0 2.8336 -12.8765 0.0000 C 0 0 2.8348 -12.0503 0.0000 C 0 0 2.1209 -11.6380 0.0000 C 0 0 1.4055 -12.0507 0.0000 C 0 0 1.4083 -12.8801 0.0000 C 0 0 2.1228 -13.2887 0.0000 C 0 0 0.6903 -11.6394 0.0000 C 0 0 -0.0236 -12.0530 0.0000 C 0 0 -0.7388 -11.6416 0.0000 C 0 0 -1.4527 -12.0552 0.0000 N 0 0 -0.7401 -10.8165 0.0000 O 0 0 -2.1678 -11.6438 0.0000 C 0 0 -2.1645 -10.8188 0.0000 C 0 0 -2.8789 -10.4075 0.0000 C 0 0 -3.5938 -10.8211 0.0000 C 0 0 -3.5898 -11.6505 0.0000 C 0 0 -2.8749 -12.0581 0.0000 C 0 0 -2.8700 -12.8831 0.0000 N 0 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 12 13 2 0 3 6 2 0 28 29 2 0 13 14 1 0 29 30 1 0 6 7 1 0 30 31 2 0 14 15 2 0 31 32 1 0 1 2 2 0 32 33 2 0 33 28 1 0 1 28 1 0 15 16 1 0 31 34 1 0 7 8 2 0 34 35 2 0 16 17 2 0 35 36 1 0 17 12 1 0 36 37 1 0 5 4 2 0 36 38 2 0 14 18 1 0 37 39 1 0 8 9 1 0 39 40 2 0 15 19 1 0 40 41 1 0 4 1 1 0 41 42 2 0 19 20 1 0 42 43 1 0 9 10 2 0 43 44 2 0 44 39 1 0 20 21 1 0 44 45 1 0 M END > 7.53760200210104 > 7.82390874094432 $$$$ Mrv0541 04051115152D 23 25 0 0 0 0 999 V2000 -2.1206 0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 1.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 0.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 2.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 1.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 0.8322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 1.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 2.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -0.4053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -0.4053 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 11 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 14 13 2 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 22 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 22 1 0 0 0 0 M END > 10.0969100130081 > 8.24412514432751 $$$$ CDK 9/16/09,9:58 23 25 0 0 0 0 0 0 0 0999 V2000 -0.1919 -0.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 0.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 -0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 -0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 1.7586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 3.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 1.7663 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -0.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 -0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 0.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 4 2 0 0 0 0 14 18 1 0 0 0 0 8 9 2 0 0 0 0 9 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 10 5 2 0 0 0 0 20 22 2 0 0 0 0 1 2 2 0 0 0 0 21 23 2 0 0 0 0 M END > 9.6 > 7.13667713987954 $$$$ 11280715522D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 0.2361 -15.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.2349 -15.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0.9497 -16.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0.9479 -14.5997 0.0000 C 0 0 0 0 0 0 0 0 0 1.6633 -15.0088 0.0000 C 0 0 0 0 0 0 0 0 0 1.6621 -15.8419 0.0000 C 0 0 0 0 0 0 0 0 0 2.3790 -16.2572 0.0000 N 0 0 0 0 0 0 0 0 0 3.1017 -15.8440 0.0000 C 0 0 0 0 0 0 0 0 0 3.1029 -15.0109 0.0000 N 0 0 0 0 0 0 0 0 0 2.3814 -14.5910 0.0000 C 0 0 0 0 0 0 0 0 0 2.3814 -13.7660 0.0000 N 0 0 0 0 0 0 0 0 0 3.0959 -13.3536 0.0000 C 0 0 0 0 0 0 0 0 0 3.8068 -13.7673 0.0000 C 0 0 0 0 0 0 0 0 0 4.5208 -13.3556 0.0000 C 0 0 0 0 0 0 0 0 0 4.5213 -12.5297 0.0000 C 0 0 0 0 0 0 0 0 0 3.8018 -12.1173 0.0000 C 0 0 0 0 0 0 0 0 0 3.0908 -12.5315 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4785 -14.6001 0.0000 N 0 0 0 0 0 0 0 0 0 5.2350 -13.7684 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.1929 -15.0128 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9074 -14.6005 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1927 -15.8378 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6218 -15.0131 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3364 -14.6008 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0508 -15.0135 0.0000 Cl 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 2 3 2 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 1 2 1 0 0 0 14 15 2 0 0 0 5 4 1 0 0 0 15 16 1 0 0 0 4 1 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 10 2 0 0 0 1 18 1 0 0 0 6 7 2 0 0 0 14 19 1 0 0 0 7 8 1 0 0 0 18 20 1 0 0 0 8 9 2 0 0 0 20 21 1 0 0 0 9 10 1 0 0 0 20 22 2 0 0 0 5 6 1 0 0 0 21 23 1 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > 7.74472749489669 > 5.75202673363819 $$$$ 11280715482D 1 1.00000 0.00000 0 31 35 0 0 0 999 V2000 1.9167 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -3.5500 0.0000 N 0 0 3 0 0 0 0 0 0 1.1375 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 0.0083 0.0000 N 0 0 3 0 0 0 0 0 0 6.0417 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 2.6292 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 4.7750 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5833 -3.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0.8792 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.5125 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 12 1 0 0 0 8 16 2 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 19 2 0 0 0 12 18 2 0 0 0 13 2 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 11 1 0 0 0 17 7 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 20 14 1 0 0 0 21 13 2 0 0 0 22 13 1 0 0 0 23 4 1 0 0 0 24 20 2 0 0 0 25 17 1 0 0 0 26 25 2 0 0 0 27 25 1 0 0 0 28 23 1 0 0 0 29 26 1 0 0 0 30 27 2 0 0 0 31 30 1 0 0 0 2 6 2 0 0 0 10 15 2 0 0 0 12 11 1 0 0 0 8 7 1 0 0 0 29 31 2 0 0 0 M END > 6.92081875395237 > 6.95860731484177 $$$$ 08180812482D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 0.6551 -2.7116 0.0000 N 0 0 0 0 0 0 0 0 0 1.3744 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 1.3712 -1.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0.6532 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0579 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0565 -1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8443 -1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3332 -1.8821 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8469 -2.5536 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2406 -0.4879 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0654 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4618 0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2866 0.2726 0.0000 N 0 0 3 0 0 0 0 0 0 0.6499 -0.2334 0.0000 N 0 0 0 0 0 0 0 0 0 1.3627 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 2.0765 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 2.7888 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 2.7861 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 2.0650 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 1.3556 1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 3.4983 1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 4.2149 1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 4.9273 1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 5.6418 1.0215 0.0000 N 0 0 0 0 0 0 0 0 0 6.3536 1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 6.3497 2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 5.6282 2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 4.9192 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 2.0589 2.2435 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.6769 0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4980 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9302 0.3149 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5351 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7077 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 16 17 1 0 0 0 7 8 2 0 0 0 17 18 2 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 4 6 1 0 0 0 18 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 1 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 2 3 1 0 0 0 19 29 1 0 0 0 13 30 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 13 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 M END > 9 > 9 $$$$ 05080814042D 1 1.00000 0.00000 0 36 39 0 1 0 999 V2000 9.1421 -8.9007 0.0000 C 0 0 0 0 0 0 0 0 0 9.1408 -9.7283 0.0000 C 0 0 0 0 0 0 0 0 0 9.8538 -10.1412 0.0000 C 0 0 0 0 0 0 0 0 0 9.8518 -8.4879 0.0000 C 0 0 0 0 0 0 0 0 0 10.5699 -8.8967 0.0000 C 0 0 0 0 0 0 0 0 0 10.5710 -9.7241 0.0000 C 0 0 0 0 0 0 0 0 0 11.2869 -10.1351 0.0000 N 0 0 0 0 0 0 0 0 0 12.0023 -9.7198 0.0000 C 0 0 0 0 0 0 0 0 0 11.9972 -8.8892 0.0000 N 0 0 0 0 0 0 0 0 0 11.2807 -8.4820 0.0000 C 0 0 0 0 0 0 0 0 0 11.2761 -7.6570 0.0000 N 0 0 0 0 0 0 0 0 0 9.8479 -7.6630 0.0000 O 0 0 0 0 0 0 0 0 0 11.9882 -7.2406 0.0000 C 0 0 0 0 0 0 0 0 0 12.7005 -7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 13.4120 -7.2368 0.0000 C 0 0 0 0 0 0 0 0 0 13.4079 -6.4110 0.0000 C 0 0 0 0 0 0 0 0 0 12.6861 -6.0026 0.0000 C 0 0 0 0 0 0 0 0 0 11.9773 -6.4209 0.0000 C 0 0 0 0 0 0 0 0 0 14.1194 -5.9935 0.0000 O 0 0 0 0 0 0 0 0 0 14.1287 -7.6456 0.0000 Cl 0 0 0 0 0 0 0 0 0 14.8367 -6.4009 0.0000 C 0 0 0 0 0 0 0 0 0 15.5483 -5.9835 0.0000 C 0 0 0 0 0 0 0 0 0 16.2626 -6.3943 0.0000 N 0 0 0 0 0 0 0 0 0 16.9737 -5.9776 0.0000 C 0 0 0 0 0 0 0 0 0 16.9683 -5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 16.2459 -4.7444 0.0000 C 0 0 0 0 0 0 0 0 0 15.5379 -5.1636 0.0000 C 0 0 0 0 0 0 0 0 0 9.1316 -7.2538 0.0000 C 0 0 0 0 0 0 0 0 0 8.4190 -7.6696 0.0000 C 0 0 2 0 0 0 0 0 0 7.7027 -7.2605 0.0000 N 0 0 3 0 0 0 0 0 0 6.9901 -7.6763 0.0000 C 0 0 0 0 0 0 0 0 0 7.6988 -6.4355 0.0000 C 0 0 0 0 0 0 0 0 0 8.4113 -6.0197 0.0000 O 0 0 0 0 0 0 0 0 0 6.9824 -6.0263 0.0000 C 0 0 0 0 0 0 0 0 0 6.9785 -5.2013 0.0000 O 0 0 0 0 0 0 0 0 0 8.4228 -8.4945 0.0000 C 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 4 1 1 0 0 0 15 20 1 0 0 0 9 10 2 0 0 0 19 21 1 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 2 3 1 0 0 0 24 25 2 0 0 0 4 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 3 6 2 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 6 7 1 0 0 0 30 31 1 0 0 0 14 15 1 0 0 0 30 32 1 0 0 0 1 2 2 0 0 0 32 33 2 0 0 0 15 16 2 0 0 0 32 34 1 0 0 0 7 8 2 0 0 0 34 35 1 0 0 0 16 17 1 0 0 0 29 36 1 1 0 0 M END > 8.52287874528034 > 8.69897000433602 $$$$ 05080814032D 1 1.00000 0.00000 0 34 39 0 1 0 999 V2000 9.0563 -15.1305 0.0000 N 0 0 0 0 0 0 0 0 0 9.7733 -14.7168 0.0000 C 0 0 0 0 0 0 0 0 0 9.7704 -13.8857 0.0000 N 0 0 0 0 0 0 0 0 0 9.0545 -13.4763 0.0000 C 0 0 0 0 0 0 0 0 0 8.3410 -14.7173 0.0000 N 0 0 3 0 0 0 0 0 0 8.3422 -13.8924 0.0000 C 0 0 0 0 0 0 0 0 0 7.5580 -13.6362 0.0000 C 0 0 0 0 0 0 0 0 0 7.0721 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 7.5560 -14.9709 0.0000 C 0 0 0 0 0 0 0 0 0 9.0507 -12.6507 0.0000 N 0 0 0 0 0 0 0 0 0 9.7638 -12.2345 0.0000 C 0 0 0 0 0 0 0 0 0 10.4785 -12.6489 0.0000 C 0 0 0 0 0 0 0 0 0 10.4659 -10.9976 0.0000 C 0 0 0 0 0 0 0 0 0 9.7562 -11.4154 0.0000 C 0 0 0 0 0 0 0 0 0 11.1878 -11.4070 0.0000 C 0 0 0 0 0 0 0 0 0 11.1906 -12.2293 0.0000 C 0 0 0 0 0 0 0 0 0 11.9735 -12.4808 0.0000 C 0 0 0 0 0 0 0 0 0 12.4546 -11.8138 0.0000 N 0 0 0 0 0 0 0 0 0 11.9690 -11.1503 0.0000 N 0 0 3 0 0 0 0 0 0 12.2214 -10.3643 0.0000 C 0 0 0 0 0 0 0 0 0 13.0284 -10.1899 0.0000 C 0 0 0 0 0 0 0 0 0 13.5778 -10.8032 0.0000 C 0 0 0 0 0 0 0 0 0 14.3841 -10.6294 0.0000 C 0 0 0 0 0 0 0 0 0 14.6372 -9.8426 0.0000 C 0 0 0 0 0 0 0 0 0 14.0779 -9.2296 0.0000 C 0 0 0 0 0 0 0 0 0 13.2736 -9.4066 0.0000 C 0 0 0 0 0 0 0 0 0 14.9383 -11.2412 0.0000 F 0 0 0 0 0 0 0 0 0 7.3041 -12.8506 0.0000 C 0 0 0 0 0 0 0 0 0 6.4969 -12.6778 0.0000 N 0 0 3 0 0 0 0 0 0 6.1587 -11.9200 0.0000 C 0 0 0 0 0 0 0 0 0 5.3375 -12.0051 0.0000 C 0 0 0 0 0 0 0 0 0 5.1647 -12.8125 0.0000 C 0 0 1 0 0 0 0 0 0 5.8790 -13.2263 0.0000 C 0 0 0 0 0 0 0 0 0 4.4099 -13.1472 0.0000 N 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 29 1 0 0 0 32 34 1 1 0 0 M END > 7.30102999566398 > 7.2839966563652 $$$$ SciTegic03161210572D 39 43 0 0 0 0 999 V2000 14.8255 -17.8714 0.0000 C 0 0 15.2353 -18.5901 0.0000 C 0 0 16.0607 -18.5936 0.0000 C 0 0 16.4774 -17.8791 0.0000 C 0 0 16.0625 -17.1596 0.0000 C 0 0 15.2384 -17.1597 0.0000 C 0 0 16.4702 -19.3098 0.0000 Cl 0 0 17.3024 -17.8811 0.0000 O 0 0 17.7166 -17.1676 0.0000 C 0 0 18.5416 -17.1696 0.0000 C 0 0 14.0005 -17.8683 0.0000 N 0 0 13.5853 -18.5812 0.0000 C 0 0 12.7613 -18.5734 0.0000 C 0 0 12.3462 -19.2855 0.0000 C 0 0 12.7560 -20.0025 0.0000 N 0 0 13.5853 -20.0029 0.0000 C 0 0 13.9967 -19.2903 0.0000 N 0 0 18.9491 -17.8848 0.0000 C 0 0 19.7733 -17.8872 0.0000 C 0 0 20.1884 -17.1732 0.0000 C 0 0 19.7732 -16.4553 0.0000 C 0 0 18.9503 -16.4565 0.0000 C 0 0 11.5212 -19.2820 0.0000 C 0 0 12.3537 -17.8561 0.0000 C 0 0 11.9439 -17.1394 0.0000 C 0 0 20.1837 -18.6029 0.0000 F 0 0 11.5345 -16.4232 0.0000 C 0 0 11.9527 -15.7135 0.0000 C 0 0 11.5439 -14.9978 0.0000 C 0 0 10.7181 -14.9939 0.0000 C 0 0 10.3027 -15.7116 0.0000 C 0 0 10.7138 -16.4244 0.0000 C 0 0 10.3076 -14.2782 0.0000 C 0 0 9.4826 -14.2758 0.0000 N 0 0 9.0012 -13.6106 0.0000 C 0 0 8.2159 -13.8632 0.0000 C 0 0 8.2135 -14.6883 0.0000 C 0 0 8.9973 -14.9454 0.0000 C 0 0 9.4777 -15.7110 0.0000 F 0 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 1 2 2 0 27 28 2 0 13 14 1 0 28 29 1 0 3 7 1 0 29 30 2 0 14 15 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 15 16 1 0 30 33 1 0 4 8 1 0 33 34 1 0 34 35 1 0 16 17 2 0 17 12 1 0 10 18 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 34 1 0 8 9 1 0 31 39 1 0 M END > 6.72124639904717 > 7.20760831050175 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 11.8194 -15.3541 0.0000 C 0 0 11.8182 -16.1815 0.0000 C 0 0 12.5331 -16.5944 0.0000 C 0 0 13.2495 -16.1810 0.0000 C 0 0 13.2466 -15.3505 0.0000 C 0 0 12.5313 -14.9414 0.0000 C 0 0 13.9611 -16.5950 0.0000 C 0 0 13.9333 -17.4199 0.0000 N 0 0 14.7091 -17.7007 0.0000 N 0 0 15.2158 -17.0496 0.0000 C 0 0 14.7532 -16.3666 0.0000 C 0 0 16.0394 -17.0753 0.0000 C 0 0 16.4274 -17.8046 0.0000 C 0 0 17.2512 -17.8321 0.0000 C 0 0 17.6879 -17.1312 0.0000 C 0 0 17.2948 -16.4009 0.0000 C 0 0 16.4723 -16.3770 0.0000 C 0 0 14.9331 -18.4948 0.0000 C 0 0 14.4264 -19.1458 0.0000 N 0 0 14.8890 -19.8290 0.0000 C 0 0 15.6817 -19.6001 0.0000 C 0 0 15.7089 -18.7756 0.0000 S 0 0 14.6082 -20.6047 0.0000 O 0 0 11.1048 -14.9418 0.0000 Br 0 0 18.5125 -17.1573 0.0000 Cl 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.38510278396687 > 5.23136189875239 $$$$ 11280715192D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 4.1500 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 -8.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 -9.0625 0.0000 N 0 0 0 0 0 0 0 0 0 3.4292 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 6.2875 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -6.9792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.2667 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 5.5667 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 6.9875 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 6.2792 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 7.7000 -4.9167 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0042 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 2.0042 -9.0667 0.0000 O 0 0 0 0 0 0 0 0 0 6.2542 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 17 2 0 0 0 15 8 1 0 0 0 16 18 2 0 0 0 17 15 1 0 0 0 18 19 1 0 0 0 19 15 2 0 0 0 20 16 1 0 0 0 21 11 1 0 0 0 22 12 1 0 0 0 23 14 1 0 0 0 24 21 1 0 0 0 25 22 1 0 0 0 7 12 1 0 0 0 13 4 1 0 0 0 16 14 1 0 0 0 M END > 6.21 > 6.20760831050175 $$$$ 11280715422D 1 1.00000 0.00000 0 42 45 0 0 0 999 V2000 -0.6083 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6083 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0.6917 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9208 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0417 -1.8417 0.0000 N 0 0 0 0 0 0 0 0 0 1.3167 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 0.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0.6875 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 1.3417 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9208 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 1.9917 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 2.7000 1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 1.3292 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6750 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8708 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5333 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 2.6375 0.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3167 2.6833 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.2542 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8333 -0.7125 0.0000 N 0 0 3 0 0 0 0 0 0 4.5250 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5750 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 5.7917 0.7625 0.0000 F 0 0 0 0 0 0 0 0 0 -5.1750 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 5.3875 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8333 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4792 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5750 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 9 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 20 2 0 0 0 10 19 1 0 0 0 11 2 1 0 0 0 12 11 1 0 0 0 13 4 2 0 0 0 14 7 1 0 0 0 15 5 1 0 0 0 16 7 2 0 0 0 17 15 3 0 0 0 18 3 1 0 0 0 19 12 2 0 0 0 20 12 1 0 0 0 21 14 1 0 0 0 22 8 2 0 0 0 23 21 1 0 0 0 24 23 2 0 0 0 25 21 2 0 0 0 26 10 1 0 0 0 27 9 1 0 0 0 28 18 1 0 0 0 29 35 1 0 0 0 30 32 2 0 0 0 31 30 1 0 0 0 32 28 1 0 0 0 33 16 1 0 0 0 34 31 1 0 0 0 35 24 1 0 0 0 36 38 2 0 0 0 37 36 1 0 0 0 38 32 1 0 0 0 39 29 1 0 0 0 40 29 1 0 0 0 41 33 1 0 0 0 42 41 1 0 0 0 16 13 1 0 0 0 22 5 1 0 0 0 3 10 2 0 0 0 37 31 2 0 0 0 M END > 6.44129142946683 > 5.87582194452532 $$$$ SciTegic01161211243D 40 45 0 0 0 0 999 V2000 4.0497 -14.7402 0.0000 N 0 0 4.7662 -14.3269 0.0000 C 0 0 4.7633 -13.4963 0.0000 N 0 0 4.0479 -13.0872 0.0000 C 0 0 3.3349 -14.3273 0.0000 C 0 0 3.3362 -13.4984 0.0000 C 0 0 2.5482 -13.2411 0.0000 S 0 0 2.0599 -13.9110 0.0000 C 0 0 2.5462 -14.5822 0.0000 C 0 0 4.0461 -12.2622 0.0000 N 0 0 1.2349 -13.9098 0.0000 C 0 0 0.4083 -13.9042 0.0000 C 0 0 -0.4166 -13.8986 0.0000 C 0 0 2 0 0 0 -0.8984 -13.2233 0.0000 C 0 0 -1.6847 -13.4729 0.0000 C 0 0 2 0 0 0 -1.6903 -14.2979 0.0000 C 0 0 -0.9074 -14.5581 0.0000 N 0 0 -2.3955 -13.0541 0.0000 O 0 0 -2.3886 -12.2292 0.0000 C 0 0 -3.0996 -11.8107 0.0000 N 0 0 -1.6707 -11.8227 0.0000 O 0 0 -3.0911 -10.9839 0.0000 C 0 0 -3.7980 -10.5655 0.0000 C 0 0 -4.5183 -10.9685 0.0000 O 0 0 -4.5272 -11.7944 0.0000 C 0 0 -3.8158 -12.2174 0.0000 C 0 0 4.7597 -11.8481 0.0000 C 0 0 5.4719 -12.2620 0.0000 C 0 0 6.1850 -11.8486 0.0000 C 0 0 6.1837 -11.0228 0.0000 C 0 0 5.4633 -10.6120 0.0000 C 0 0 4.7531 -11.0277 0.0000 C 0 0 6.9002 -12.2599 0.0000 Cl 0 0 6.8967 -10.6077 0.0000 O 0 0 7.6126 -11.0177 0.0000 C 0 0 8.3218 -9.7827 0.0000 C 0 0 8.3256 -10.6027 0.0000 C 0 0 9.1067 -10.8525 0.0000 N 0 0 9.5856 -10.1868 0.0000 C 0 0 9.1005 -9.5257 0.0000 S 0 0 18 19 1 0 9 5 1 0 20 19 1 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 13 14 1 0 28 29 1 0 2 3 1 0 29 30 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 6 7 1 0 29 33 1 0 14 15 1 0 30 34 1 0 15 16 1 0 34 35 1 0 35 37 1 0 36 37 2 0 16 17 1 0 17 13 1 0 7 8 1 0 15 18 1 6 8 9 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 36 1 0 M END > 6.92081875395237 > 7.22184874961636 $$$$ 02060813472D 1 1.00000 0.00000 0 37 42 0 0 0 999 V2000 11.0605 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 11.0605 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 10.5735 -1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 10.8044 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 11.8421 -0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 11.8421 -1.6931 0.0000 N 0 0 3 0 0 0 0 0 0 12.5594 -2.1081 0.0000 N 0 0 0 0 0 0 0 0 0 13.2724 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 13.2724 -0.8713 0.0000 N 0 0 0 0 0 0 0 0 0 12.5594 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 12.5594 0.3656 0.0000 N 0 0 0 0 0 0 0 0 0 13.2724 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 13.9856 0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 13.9856 2.0175 0.0000 C 0 0 0 0 0 0 0 0 0 13.2724 1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 14.6986 1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 14.6986 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 15.4844 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 15.9673 1.1916 0.0000 N 0 0 0 0 0 0 0 0 0 15.4844 1.8586 0.0000 N 0 0 3 0 0 0 0 0 0 15.7363 2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 16.5511 2.7727 0.0000 C 0 0 0 0 0 0 0 0 0 17.0733 2.1329 0.0000 C 0 0 0 0 0 0 0 0 0 17.8880 2.2613 0.0000 C 0 0 0 0 0 0 0 0 0 18.1806 3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 17.6627 3.6692 0.0000 C 0 0 0 0 0 0 0 0 0 16.8479 3.5408 0.0000 C 0 0 0 0 0 0 0 0 0 18.4060 1.6215 0.0000 F 0 0 0 0 0 0 0 0 0 9.9973 0.3424 0.0000 N 0 0 3 0 0 0 0 0 0 9.7434 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 8.9404 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 8.3847 0.6883 0.0000 C 0 0 3 0 0 0 0 0 0 8.6379 -0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 9.4468 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 7.5815 0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 7.3307 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 7.0292 0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 5 2 2 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 2 4 1 0 0 0 32 35 1 0 0 0 5 6 1 0 0 0 35 36 2 0 0 0 6 7 1 0 0 0 35 37 1 0 0 0 M END > 6.65757731917779 > 6.95860731484177 $$$$ SciTegic01161211253D 31 33 0 0 0 0 999 V2000 14.1277 -11.6166 0.0000 C 0 0 14.1266 -12.4440 0.0000 C 0 0 14.8414 -12.8569 0.0000 C 0 0 14.8396 -11.2039 0.0000 C 0 0 15.5550 -11.6130 0.0000 C 0 0 15.5557 -12.4398 0.0000 C 0 0 16.2710 -12.8508 0.0000 N 0 0 16.9861 -12.4360 0.0000 C 0 0 16.9813 -11.6061 0.0000 N 0 0 16.2654 -11.1988 0.0000 C 0 0 13.4132 -11.2043 0.0000 O 0 0 13.4118 -12.8559 0.0000 O 0 0 12.6976 -12.4429 0.0000 C 0 0 16.2610 -10.3739 0.0000 N 0 0 16.9733 -9.9576 0.0000 C 0 0 17.6853 -10.3697 0.0000 C 0 0 18.3971 -9.9541 0.0000 C 0 0 18.3932 -9.1282 0.0000 C 0 0 17.6715 -8.7197 0.0000 C 0 0 16.9627 -9.1377 0.0000 C 0 0 12.6988 -11.6170 0.0000 C 0 0 11.9842 -11.2046 0.0000 C 0 0 11.2699 -11.6173 0.0000 C 0 0 10.5553 -11.2050 0.0000 C 0 0 9.8409 -11.6177 0.0000 C 0 0 9.1263 -11.2053 0.0000 C 0 0 8.4120 -11.6180 0.0000 N 0 0 9.1261 -10.3803 0.0000 O 0 0 7.6974 -11.2057 0.0000 O 0 0 19.1136 -10.3632 0.0000 C 0 0 19.8250 -10.7750 0.0000 C 0 0 14 15 1 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 11 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 23 24 1 0 2 3 1 0 24 25 1 0 2 12 1 0 25 26 1 0 5 6 1 0 26 27 1 0 12 13 1 0 26 28 2 0 3 6 2 0 27 29 1 0 10 14 1 0 17 30 1 0 6 7 1 0 30 31 3 0 M END > 8.33724216831843 > 7.41793663708829 $$$$ 05080814032D 1 1.00000 0.00000 0 27 30 0 0 0 999 V2000 7.0651 -1.6681 0.0000 C 0 0 0 0 0 0 0 0 0 7.0028 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 6.5488 -1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 7.7999 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 7.8371 -1.3774 0.0000 N 0 0 3 0 0 0 0 0 0 8.5704 -1.7568 0.0000 N 0 0 0 0 0 0 0 0 0 9.2671 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 9.2258 -0.4810 0.0000 N 0 0 0 0 0 0 0 0 0 8.4921 -0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 6.7115 0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 8.4514 0.7186 0.0000 N 0 0 0 0 0 0 0 0 0 9.1446 1.1659 0.0000 C 0 0 0 0 0 0 0 0 0 9.8793 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 9.7928 2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 9.1031 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 10.5318 2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 10.5690 1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 11.3029 0.8573 0.0000 Cl 0 0 0 0 0 0 0 0 0 11.2252 2.5031 0.0000 O 0 0 0 0 0 0 0 0 0 11.9591 2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 12.6525 2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 13.3863 2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 14.0793 2.6363 0.0000 C 0 0 0 0 0 0 0 0 0 14.0394 3.4613 0.0000 C 0 0 0 0 0 0 0 0 0 13.3006 3.8379 0.0000 C 0 0 0 0 0 0 0 0 0 12.6107 3.3896 0.0000 C 0 0 0 0 0 0 0 0 0 14.8129 2.2589 0.0000 F 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 2 3 1 0 0 0 16 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 17 18 1 0 0 0 8 9 2 0 0 0 16 19 1 0 0 0 9 4 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 2 0 0 0 4 5 1 0 0 0 22 23 1 0 0 0 9 11 1 0 0 0 23 24 2 0 0 0 4 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 6 1 0 0 0 23 27 1 0 0 0 M END > 6.60205999132796 > 6.36653154442041 $$$$ CDK 9/16/09,9:49 33 36 0 0 0 0 0 0 0 0999 V2000 -1.1693 -6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -7.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -6.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -5.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -7.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -7.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 -7.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -8.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -7.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -6.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -5.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -5.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 -5.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 -6.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 -5.5635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -5.8852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -6.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -7.1247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -7.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 -7.1264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -6.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -5.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 -5.8819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -5.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -4.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 -3.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -3.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 -2.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 -1.7517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -2.5735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 -2.5853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 30 32 1 0 0 0 0 3 4 2 0 0 0 0 30 33 1 0 0 0 0 M END > 7.2839966563652 > 7.69897000433602 $$$$ SciTegic01161211223D 23 25 0 0 0 0 999 V2000 -0.4921 -11.9372 0.0000 N 0 0 0.3329 -11.9372 0.0000 C 0 0 0.7475 -12.6522 0.0000 N 0 0 0.3329 -13.3673 0.0000 C 0 0 -0.4921 -13.3673 0.0000 C 0 0 -0.9026 -14.0824 0.0000 C 0 0 -1.7277 -14.0824 0.0000 C 0 0 -2.1422 -13.3673 0.0000 C 0 0 -1.7277 -12.6522 0.0000 C 0 0 -0.9026 -12.6522 0.0000 C 0 0 0.7475 -14.0824 0.0000 N 0 0 -2.9673 -13.3673 0.0000 O 0 0 -3.3778 -12.6522 0.0000 C 0 0 -2.1422 -14.7974 0.0000 O 0 0 -2.9673 -14.7974 0.0000 C 0 0 1.5725 -14.0824 0.0000 C 0 0 1.9830 -13.3673 0.0000 C 0 0 2.8080 -13.3673 0.0000 C 0 0 3.2226 -14.0824 0.0000 C 0 0 2.8080 -14.7974 0.0000 C 0 0 1.9830 -14.7974 0.0000 C 0 0 4.0476 -14.0824 0.0000 F 0 0 3.2226 -12.6522 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 1 10 2 0 5 10 1 0 4 11 1 0 12 13 1 0 8 12 1 0 14 15 1 0 7 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 2 0 19 22 1 0 18 23 1 0 11 16 1 0 M END > 9 > 7.61978875828839 $$$$ 11280715502D 1 1.00000 0.00000 0 31 34 0 0 0 999 V2000 -0.4389 -18.2416 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4401 -19.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0.2747 -19.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0.2729 -17.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0.9883 -18.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0.9891 -19.0648 0.0000 C 0 0 0 0 0 0 0 0 0 1.7044 -19.4758 0.0000 N 0 0 0 0 0 0 0 0 0 2.4194 -19.0610 0.0000 C 0 0 0 0 0 0 0 0 0 2.4146 -18.2311 0.0000 N 0 0 0 0 0 0 0 0 0 1.6987 -17.8238 0.0000 C 0 0 0 0 0 0 0 0 0 1.6944 -16.9989 0.0000 N 0 0 0 0 0 0 0 0 0 2.4066 -16.5826 0.0000 C 0 0 0 0 0 0 0 0 0 3.1223 -16.9968 0.0000 C 0 0 0 0 0 0 0 0 0 3.8341 -16.5812 0.0000 C 0 0 0 0 0 0 0 0 0 3.8301 -15.7553 0.0000 C 0 0 0 0 0 0 0 0 0 3.1085 -15.3468 0.0000 C 0 0 0 0 0 0 0 0 0 2.3996 -15.7647 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1535 -17.8293 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8679 -18.2420 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5824 -17.8296 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8677 -19.0670 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3000 -17.4167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5419 -15.3381 0.0000 F 0 0 0 0 0 0 0 0 0 3.1012 -14.5218 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.0150 -17.0051 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0162 -16.1801 0.0000 N 0 0 3 0 0 0 0 0 0 -3.3034 -15.7650 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3025 -14.9436 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0157 -14.5282 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7315 -14.9404 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7340 -15.7680 0.0000 C 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 15 23 1 0 0 0 10 11 1 0 0 0 16 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 5 6 1 0 0 0 12 13 1 0 0 0 3 6 2 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 M END > 8.50863830616573 > 7.65757731917779 $$$$ 11280715482D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 2.3625 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 2.3625 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 3.7875 -2.1417 0.0000 N 0 0 0 0 0 0 0 0 0 1.6417 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 -0.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0.9292 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 3.0792 -3.3875 0.0000 N 0 0 0 0 0 0 0 0 0 3.7917 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2042 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 5.2000 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7792 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 4.4917 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9125 0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 8.1375 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 4.4792 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 7.4167 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 6.7042 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0.2167 -3.3875 0.0000 O 0 0 0 0 0 0 0 0 0 6.0000 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 8.8500 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 7.4167 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6083 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4833 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 8.8417 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 8.1250 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 8 2 0 0 0 10 3 1 0 0 0 11 10 2 0 0 0 12 15 1 0 0 0 13 18 1 0 0 0 14 7 1 0 0 0 15 14 2 0 0 0 16 13 1 0 0 0 17 19 2 0 0 0 18 21 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 21 14 1 0 0 0 22 8 1 0 0 0 23 9 1 0 0 0 24 12 1 0 0 0 25 17 1 0 0 0 26 19 1 0 0 0 27 23 1 0 0 0 28 22 1 0 0 0 29 30 1 0 0 0 30 26 2 0 0 0 6 9 1 0 0 0 11 5 1 0 0 0 12 13 2 0 0 0 25 29 2 0 0 0 M END > 7.22914798835786 > 7.2518119729938 $$$$ 11280715212D 1 1.00000 0.00000 0 30 32 0 0 0 999 V2000 7.7292 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7292 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 9.2625 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -5.4292 0.0000 N 0 0 0 0 0 0 0 0 0 6.9667 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -2.7750 0.0000 N 0 0 0 0 0 0 0 0 0 5.4375 -3.6667 0.0000 N 0 0 0 0 0 0 0 0 0 3.9042 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.6750 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 10.0292 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 10.7917 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 3.1417 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 9.2625 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 9.2542 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 10.0167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 4.6750 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 10.7792 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 5.4417 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 11.5500 -2.7792 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3792 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 -1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 10.0167 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 9.2542 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 10.7792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 5.4375 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6125 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 12 1 0 0 0 12 10 1 0 0 0 13 4 1 0 0 0 14 6 2 0 0 0 15 13 3 0 0 0 16 11 3 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 18 2 0 0 0 20 12 2 0 0 0 21 19 1 0 0 0 22 14 1 0 0 0 23 21 1 0 0 0 24 16 1 0 0 0 25 24 1 0 0 0 26 27 2 0 0 0 27 18 1 0 0 0 28 26 1 0 0 0 29 22 1 0 0 0 30 25 1 0 0 0 8 14 1 0 0 0 17 4 1 0 0 0 21 28 2 0 0 0 M END > 6.10237290870956 > 6.42021640338319 $$$$ 11280715452D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 0.3042 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4000 -0.6125 0.0000 S 0 0 0 0 0 0 0 0 0 1.0292 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 -0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3708 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8458 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0958 1.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0.1292 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4542 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4458 1.6625 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1833 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7208 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 2.4542 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 -1.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.3583 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.8917 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 3.8917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5333 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 8 2 1 0 0 0 9 6 2 0 0 0 10 1 2 0 0 0 11 5 1 0 0 0 12 9 1 0 0 0 13 15 1 0 0 0 14 6 1 0 0 0 15 14 2 0 0 0 16 4 2 0 0 0 17 11 1 0 0 0 18 11 2 0 0 0 19 17 1 0 0 0 20 12 1 0 0 0 21 23 2 0 0 0 22 17 2 0 0 0 23 18 1 0 0 0 24 15 1 0 0 0 25 18 1 0 0 0 2 7 2 0 0 0 22 21 1 0 0 0 12 13 2 0 0 0 M END > 5.2839966563652 > 6.30102999566398 $$$$ SciTegic04151115542D 27 30 0 0 0 0 999 V2000 20.3399 -17.0139 0.0000 N 0 0 21.0554 -16.6011 0.0000 C 0 0 21.0526 -15.7717 0.0000 N 0 0 20.3381 -15.3630 0.0000 C 0 0 19.6261 -16.6016 0.0000 N 0 0 19.6227 -15.7738 0.0000 C 0 0 18.8350 -15.5209 0.0000 C 0 0 18.3504 -16.1928 0.0000 C 0 0 18.8398 -16.8605 0.0000 C 0 0 20.3374 -14.5391 0.0000 N 0 0 21.0507 -14.1265 0.0000 C 0 0 18.4317 -14.8024 0.0000 C 0 0 17.6063 -14.7975 0.0000 N 0 0 17.1991 -14.0782 0.0000 C 0 0 16.3773 -14.0712 0.0000 C 0 0 15.9563 -14.7817 0.0000 C 0 0 16.3635 -15.5008 0.0000 C 0 0 17.1915 -15.5096 0.0000 C 0 0 15.1325 -14.7735 0.0000 N 0 0 21.7618 -14.5383 0.0000 C 0 0 22.4746 -14.1264 0.0000 C 0 0 22.4743 -13.3016 0.0000 C 0 0 21.7554 -12.8904 0.0000 C 0 0 21.0456 -13.3046 0.0000 C 0 0 21.7518 -12.0665 0.0000 Cl 0 0 23.1861 -12.8886 0.0000 O 0 0 23.1843 -12.0647 0.0000 C 0 0 12 13 1 0 13 14 1 0 2 3 1 0 3 4 2 0 6 7 2 0 7 8 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 9 2 0 16 19 1 0 9 5 1 0 11 20 2 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 11 1 0 1 2 2 0 23 25 1 0 7 12 1 0 5 1 1 0 26 27 1 0 22 26 1 0 M END > 6.67778070526608 > 7.15490195998574 $$$$ 11280715502D 1 1.00000 0.00000 0 34 36 0 0 0 999 V2000 5.0486 -9.4791 0.0000 C 0 0 0 0 0 0 0 0 0 5.0474 -10.3065 0.0000 C 0 0 0 0 0 0 0 0 0 5.7623 -10.7193 0.0000 C 0 0 0 0 0 0 0 0 0 5.7605 -9.0663 0.0000 C 0 0 0 0 0 0 0 0 0 6.4758 -9.4755 0.0000 C 0 0 0 0 0 0 0 0 0 6.4766 -10.3023 0.0000 C 0 0 0 0 0 0 0 0 0 7.1919 -10.7133 0.0000 N 0 0 0 0 0 0 0 0 0 7.9069 -10.2985 0.0000 C 0 0 0 0 0 0 0 0 0 7.9022 -9.4685 0.0000 N 0 0 0 0 0 0 0 0 0 7.1863 -9.0613 0.0000 C 0 0 0 0 0 0 0 0 0 7.1819 -8.2363 0.0000 N 0 0 0 0 0 0 0 0 0 7.8942 -7.8200 0.0000 C 0 0 0 0 0 0 0 0 0 8.6098 -8.2342 0.0000 C 0 0 0 0 0 0 0 0 0 9.3216 -7.8186 0.0000 C 0 0 0 0 0 0 0 0 0 9.3177 -6.9928 0.0000 C 0 0 0 0 0 0 0 0 0 8.5960 -6.5842 0.0000 C 0 0 0 0 0 0 0 0 0 7.8872 -7.0022 0.0000 C 0 0 0 0 0 0 0 0 0 4.3340 -9.0668 0.0000 N 0 0 0 0 0 0 0 0 0 3.6197 -9.4794 0.0000 C 0 0 0 0 0 0 0 0 0 2.9051 -9.0671 0.0000 C 0 0 0 0 0 0 0 0 0 3.6199 -10.3044 0.0000 O 0 0 0 0 0 0 0 0 0 2.1875 -8.6541 0.0000 C 0 0 0 0 0 0 0 0 0 8.5887 -5.7593 0.0000 Cl 0 0 0 0 0 0 0 0 0 10.0294 -6.5755 0.0000 F 0 0 0 0 0 0 0 0 0 1.4725 -8.2426 0.0000 C 0 0 0 0 0 0 0 0 0 1.4714 -7.4176 0.0000 N 0 0 3 0 0 0 0 0 0 0.7563 -7.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0.7552 -6.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0.0402 -5.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0.0390 -4.9446 0.0000 C 0 0 0 0 0 0 0 0 0 2.1853 -7.0041 0.0000 C 0 0 0 0 0 0 0 0 0 2.9003 -7.4157 0.0000 C 0 0 0 0 0 0 0 0 0 3.6142 -7.0022 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 -7.4137 0.0000 C 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 1 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 2 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 2 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 2 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 3 6 1 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 26 31 1 0 0 0 6 7 1 0 0 0 31 32 1 0 0 0 14 15 1 0 0 0 32 33 1 0 0 0 1 2 1 0 0 0 33 34 1 0 0 0 M END > 7.95860731484177 > 7.49485002168009 $$$$ SciTegic01161211233D 41 47 0 0 0 0 999 V2000 4.8997 -19.3860 0.0000 N 0 0 5.6162 -18.9727 0.0000 C 0 0 5.6133 -18.1422 0.0000 N 0 0 4.8979 -17.7330 0.0000 C 0 0 4.1849 -18.9732 0.0000 C 0 0 4.1862 -18.1443 0.0000 C 0 0 3.3982 -17.8869 0.0000 S 0 0 2.9099 -18.5568 0.0000 C 0 0 3.3962 -19.2281 0.0000 C 0 0 4.8961 -16.9080 0.0000 N 0 0 2.0849 -18.5556 0.0000 C 0 0 1.2583 -18.5500 0.0000 C 0 0 0.4334 -18.5444 0.0000 C 0 0 2 0 0 0 -0.0484 -17.8691 0.0000 C 0 0 -0.8347 -18.1187 0.0000 C 0 0 2 0 0 0 -0.8403 -18.9438 0.0000 C 0 0 -0.0574 -19.2039 0.0000 N 0 0 -1.5455 -17.7000 0.0000 O 0 0 -1.5386 -16.8750 0.0000 C 0 0 -2.2496 -16.4565 0.0000 N 0 0 -0.8207 -16.4685 0.0000 O 0 0 -2.2411 -15.6297 0.0000 C 0 0 -2.9480 -15.2114 0.0000 C 0 0 -3.6683 -15.6143 0.0000 O 0 0 -3.6772 -16.4403 0.0000 C 0 0 -2.9658 -16.8632 0.0000 C 0 0 5.6097 -16.4940 0.0000 C 0 0 6.3219 -16.9079 0.0000 C 0 0 6.3133 -15.2578 0.0000 C 0 0 5.6031 -15.6736 0.0000 C 0 0 7.0337 -15.6686 0.0000 C 0 0 7.0381 -16.4926 0.0000 C 0 0 7.8231 -16.7430 0.0000 C 0 0 8.3039 -16.0738 0.0000 C 0 0 7.8156 -15.4105 0.0000 N 0 0 8.0662 -14.6245 0.0000 C 0 0 8.8723 -14.4486 0.0000 C 0 0 9.4891 -14.9939 0.0000 N 0 0 10.2014 -14.5775 0.0000 C 0 0 10.0254 -13.7714 0.0000 S 0 0 9.2045 -13.6898 0.0000 C 0 0 9 5 1 0 20 19 1 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 28 32 1 0 13 14 1 0 31 29 1 0 2 3 1 0 29 30 2 0 30 27 1 0 31 32 2 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 1 0 37 38 1 0 7 8 1 0 15 18 1 6 8 9 2 0 18 19 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 37 2 0 M END > 6.16749108729376 > 6.74472749489669 $$$$ SciTegic06011109532D 26 28 0 0 0 0 999 V2000 15.5339 -20.3711 0.0000 C 0 0 15.5347 -21.1985 0.0000 C 0 0 16.2510 -21.6078 0.0000 N 0 0 16.9672 -21.1948 0.0000 C 0 0 16.9625 -20.3642 0.0000 N 0 0 16.2455 -19.9546 0.0000 C 0 0 16.2411 -19.1291 0.0000 N 0 0 16.9545 -18.7145 0.0000 C 0 0 17.6676 -19.1249 0.0000 C 0 0 18.3805 -18.7111 0.0000 C 0 0 18.3766 -17.8846 0.0000 C 0 0 17.6539 -17.4737 0.0000 C 0 0 16.9440 -17.8940 0.0000 C 0 0 19.0980 -19.1183 0.0000 Cl 0 0 19.0894 -17.4650 0.0000 O 0 0 19.8076 -17.8752 0.0000 C 0 0 20.5164 -17.4556 0.0000 C 0 0 21.2326 -17.8683 0.0000 C 0 0 21.9449 -17.4494 0.0000 C 0 0 21.9400 -16.6229 0.0000 C 0 0 21.2167 -16.2171 0.0000 C 0 0 20.5073 -16.6342 0.0000 C 0 0 22.6630 -17.8599 0.0000 F 0 0 14.8245 -21.6113 0.0000 C 0 0 14.1119 -21.2025 0.0000 C 0 0 14.8211 -19.9629 0.0000 C 0 0 12 13 2 0 13 8 1 0 1 2 2 0 10 14 1 0 6 7 1 0 11 15 1 0 3 4 2 0 15 16 1 0 7 8 1 0 16 17 1 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 24 25 1 0 6 1 1 0 1 26 1 0 M END > 6.19382002601611 > 5.53760200210104 $$$$ 08180812482D 1 1.00000 0.00000 0 37 41 0 0 0 999 V2000 14.3546 -10.8288 0.0000 N 0 0 0 0 0 0 0 0 0 15.0740 -10.4153 0.0000 C 0 0 0 0 0 0 0 0 0 15.0708 -9.5842 0.0000 N 0 0 0 0 0 0 0 0 0 14.3526 -9.1755 0.0000 C 0 0 0 0 0 0 0 0 0 13.6417 -10.4158 0.0000 C 0 0 0 0 0 0 0 0 0 13.6430 -9.5866 0.0000 C 0 0 0 0 0 0 0 0 0 12.8552 -9.3285 0.0000 C 0 0 0 0 0 0 0 0 0 12.3663 -9.9991 0.0000 N 0 0 0 0 0 0 0 0 0 12.8526 -10.6707 0.0000 N 0 0 0 0 0 0 0 0 0 12.4587 -8.6049 0.0000 O 0 0 0 0 0 0 0 0 0 11.6340 -8.5864 0.0000 C 0 0 0 0 0 0 0 0 0 11.2376 -7.8630 0.0000 C 0 0 0 0 0 0 0 0 0 10.4129 -7.8445 0.0000 N 0 0 3 0 0 0 0 0 0 14.3494 -8.3505 0.0000 N 0 0 0 0 0 0 0 0 0 15.0623 -7.9351 0.0000 C 0 0 0 0 0 0 0 0 0 15.7760 -8.3484 0.0000 C 0 0 0 0 0 0 0 0 0 16.4884 -7.9338 0.0000 C 0 0 0 0 0 0 0 0 0 16.4856 -7.1079 0.0000 C 0 0 0 0 0 0 0 0 0 15.7645 -6.6984 0.0000 C 0 0 0 0 0 0 0 0 0 15.0551 -7.1153 0.0000 C 0 0 0 0 0 0 0 0 0 17.1979 -6.6917 0.0000 O 0 0 0 0 0 0 0 0 0 17.9146 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 18.6268 -6.6843 0.0000 C 0 0 0 0 0 0 0 0 0 19.3414 -7.0954 0.0000 N 0 0 0 0 0 0 0 0 0 20.0533 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 20.0494 -5.8540 0.0000 C 0 0 0 0 0 0 0 0 0 19.3277 -5.4455 0.0000 C 0 0 0 0 0 0 0 0 0 18.6189 -5.8633 0.0000 C 0 0 0 0 0 0 0 0 0 15.7585 -5.8734 0.0000 Cl 0 0 0 0 0 0 0 0 0 10.0185 -7.1216 0.0000 C 0 0 0 0 0 0 0 0 0 9.1974 -7.1012 0.0000 C 0 0 0 0 0 0 0 0 0 8.7652 -7.8043 0.0000 N 0 0 3 0 0 0 0 0 0 9.1603 -8.5297 0.0000 C 0 0 0 0 0 0 0 0 0 9.9876 -8.5518 0.0000 C 0 0 0 0 0 0 0 0 0 7.9404 -7.7827 0.0000 C 0 0 0 0 0 0 0 0 0 7.5467 -7.0577 0.0000 O 0 0 0 0 0 0 0 0 0 7.5093 -8.4861 0.0000 C 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 4 6 1 0 0 0 18 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 1 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 2 3 1 0 0 0 19 29 1 0 0 0 13 30 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 13 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 6 7 1 0 0 0 32 35 1 0 0 0 16 17 1 0 0 0 35 36 2 0 0 0 7 8 2 0 0 0 35 37 1 0 0 0 M END > 8.52287874528034 > 9 $$$$ CDK 6/4/10,11:42 28 30 0 0 0 0 0 0 0 0999 V2000 13.3569 -14.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3557 -15.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0706 -15.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7870 -15.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7841 -14.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0688 -14.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0663 -13.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4971 -14.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2131 -14.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9260 -14.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2162 -15.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9322 -15.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9337 -16.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6488 -17.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3627 -16.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3570 -15.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6412 -15.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6420 -14.5397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9229 -13.3049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.3549 -14.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0669 -14.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7793 -14.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7767 -13.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0556 -12.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3462 -13.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0793 -17.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6423 -14.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0704 -16.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 3 28 1 0 0 0 0 M END > 5.23433144524099 > 5.02365002099673 $$$$ SciTegic01161211253D 33 35 0 0 0 0 999 V2000 1.8652 -21.9666 0.0000 C 0 0 1.8641 -22.7940 0.0000 C 0 0 2.5789 -23.2069 0.0000 C 0 0 2.5771 -21.5539 0.0000 C 0 0 3.2925 -21.9630 0.0000 C 0 0 3.2932 -22.7898 0.0000 C 0 0 4.0085 -23.2008 0.0000 N 0 0 4.7236 -22.7860 0.0000 C 0 0 4.7188 -21.9561 0.0000 N 0 0 4.0029 -21.5488 0.0000 C 0 0 1.1507 -21.5543 0.0000 O 0 0 1.1493 -23.2059 0.0000 O 0 0 0.4351 -22.7929 0.0000 C 0 0 3.9985 -20.7239 0.0000 N 0 0 4.7108 -20.3076 0.0000 C 0 0 5.4228 -20.7197 0.0000 C 0 0 6.1346 -20.3041 0.0000 C 0 0 6.1307 -19.4782 0.0000 C 0 0 5.4090 -19.0697 0.0000 C 0 0 4.7002 -19.4877 0.0000 C 0 0 0.4363 -21.9670 0.0000 C 0 0 -0.2783 -21.5546 0.0000 C 0 0 -0.9926 -21.9673 0.0000 C 0 0 -1.7072 -21.5550 0.0000 C 0 0 -2.4216 -21.9677 0.0000 C 0 0 -3.1362 -21.5553 0.0000 C 0 0 -3.8505 -21.9680 0.0000 C 0 0 -4.5651 -21.5557 0.0000 N 0 0 -3.8503 -22.7930 0.0000 O 0 0 -5.2795 -21.9683 0.0000 O 0 0 6.8511 -20.7131 0.0000 C 0 0 7.5625 -21.1250 0.0000 C 0 0 6.8424 -19.0610 0.0000 F 0 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 11 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 23 24 1 0 2 3 1 0 24 25 1 0 2 12 1 0 25 26 1 0 5 6 1 0 26 27 1 0 12 13 1 0 27 28 1 0 3 6 2 0 27 29 2 0 10 14 1 0 28 30 1 0 6 7 1 0 17 31 1 0 14 15 1 0 31 32 3 0 1 2 2 0 18 33 1 0 M END > 7.54060751224077 > 7.11633856484638 $$$$ 11280715042D 1 1.00000 0.00000 0 44 47 0 0 0 999 V2000 10.4667 -6.3292 0.0000 N 0 0 3 0 0 0 0 0 0 10.2542 -7.1292 0.0000 C 0 0 3 0 0 0 0 0 0 10.0000 -7.9167 0.0000 C 0 0 3 0 0 0 0 0 0 11.2375 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 11.1875 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 10.3875 -4.9917 0.0000 N 0 0 0 0 0 0 0 0 0 9.9375 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 9.5875 -6.6542 0.0000 O 0 0 0 0 0 0 0 0 0 9.1750 -7.9167 0.0000 C 0 0 3 0 0 0 0 0 0 8.9250 -7.1292 0.0000 C 0 0 3 0 0 0 0 0 0 0.0250 -3.4667 0.0000 N 0 3 0 0 0 0 0 0 0 11.8750 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 11.9750 -6.3917 0.0000 N 0 0 0 0 0 0 0 0 0 12.6125 -5.1167 0.0000 N 0 0 0 0 0 0 0 0 0 10.4042 -8.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0.7375 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 8.7542 -8.6292 0.0000 O 0 0 0 0 0 0 0 0 0 12.6625 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0.0250 -2.6417 0.0000 O 0 5 0 0 0 0 0 0 0 0.7375 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.3125 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 7.1750 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6875 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 8.7125 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 3.6000 -6.3542 0.0000 O 0 0 0 0 0 0 0 0 0 7.8875 -6.3417 0.0000 O 0 0 0 0 0 0 0 0 0 4.3125 -5.1167 0.0000 O 0 0 0 0 0 0 0 0 0 7.1750 -5.1042 0.0000 O 0 0 0 0 0 0 0 0 0 11.8750 -3.9167 0.0000 N 0 0 0 0 0 0 0 0 0 1.4542 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.8875 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 2.8875 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 10.3917 -9.4542 0.0000 C 0 0 3 0 0 0 0 0 0 8.7500 -9.4542 0.0000 C 0 0 3 0 0 0 0 0 0 5.0292 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 6.4625 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 9.6875 -9.8667 0.0000 C 0 0 0 0 0 0 0 0 0 11.1125 -9.8667 0.0000 C 0 0 0 0 0 0 0 0 0 8.0375 -9.8667 0.0000 C 0 0 0 0 0 0 0 0 0 9.4625 -9.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 10 8 1 0 0 0 11 16 1 0 0 0 12 5 1 0 0 0 13 4 1 0 0 0 14 18 1 0 0 0 15 3 1 0 0 0 16 20 2 0 0 0 17 9 1 0 0 0 18 13 2 0 0 0 19 11 1 0 0 0 20 30 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 23 11 2 0 0 0 24 10 1 0 0 0 25 21 1 0 0 0 26 24 1 0 0 0 27 21 2 0 0 0 28 22 2 0 0 0 29 12 1 0 0 0 30 32 2 0 0 0 31 25 1 0 0 0 32 35 1 0 0 0 33 34 2 0 0 0 34 31 1 0 0 0 35 31 2 0 0 0 36 15 1 0 0 0 37 17 1 0 0 0 38 40 1 0 0 0 39 22 1 0 0 0 40 39 1 0 0 0 41 36 1 0 0 0 42 36 1 0 0 0 43 37 1 0 0 0 44 37 1 0 0 0 6 5 1 0 0 0 9 10 1 0 0 0 12 14 2 0 0 0 30 33 1 0 0 0 M CHG 2 11 1 19 -1 M END > 5.69897000433602 > 5.69897000433602 $$$$ 05080814032D 1 1.00000 0.00000 0 34 39 0 1 0 999 V2000 -1.1136 -14.2381 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3966 -13.8245 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3995 -12.9933 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1154 -12.5839 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8289 -13.8249 0.0000 N 0 0 3 0 0 0 0 0 0 -1.8277 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6119 -12.7439 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0979 -13.4106 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6139 -14.0786 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1192 -11.7583 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4061 -11.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0.3085 -11.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0.2959 -10.1054 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4137 -10.5231 0.0000 C 0 0 0 0 0 0 0 0 0 1.0178 -10.5147 0.0000 C 0 0 0 0 0 0 0 0 0 1.0206 -11.3370 0.0000 C 0 0 0 0 0 0 0 0 0 1.8035 -11.5885 0.0000 C 0 0 0 0 0 0 0 0 0 2.2847 -10.9216 0.0000 N 0 0 0 0 0 0 0 0 0 1.7990 -10.2580 0.0000 N 0 0 3 0 0 0 0 0 0 2.0515 -9.4719 0.0000 C 0 0 0 0 0 0 0 0 0 2.8585 -9.2975 0.0000 C 0 0 0 0 0 0 0 0 0 3.4079 -9.9109 0.0000 C 0 0 0 0 0 0 0 0 0 4.2142 -9.7370 0.0000 C 0 0 0 0 0 0 0 0 0 4.4673 -8.9502 0.0000 C 0 0 0 0 0 0 0 0 0 3.9080 -8.3372 0.0000 C 0 0 0 0 0 0 0 0 0 3.1037 -8.5143 0.0000 C 0 0 0 0 0 0 0 0 0 4.7684 -10.3490 0.0000 F 0 0 0 0 0 0 0 0 0 -2.8658 -11.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6731 -11.7854 0.0000 N 0 0 3 0 0 0 0 0 0 -4.0112 -11.0278 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8324 -11.1128 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0053 -11.9201 0.0000 C 0 0 2 0 0 0 0 0 0 -4.2909 -12.3339 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7600 -12.2549 0.0000 N 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 29 1 0 0 0 32 34 1 6 0 0 M END > 7.22184874961636 > 7.15490195998574 $$$$ 11280715512D 1 1.00000 0.00000 0 33 36 0 0 0 999 V2000 -4.1806 1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1818 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4669 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7505 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7534 1.8995 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4687 2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0354 0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8966 0.6566 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3216 1.0712 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6064 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6098 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0.1045 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0.8193 -0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0.8153 0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0.1005 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3249 -0.5750 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5349 -0.5716 0.0000 N 0 0 0 0 0 0 0 0 0 1.5373 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0.8225 -1.8091 0.0000 N 0 0 0 0 0 0 0 0 0 0.8245 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 1.5407 -3.0446 0.0000 N 0 0 0 0 0 0 0 0 0 2.2508 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 2.2557 -2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 2.9628 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 3.6750 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 -0.9617 0.0000 N 0 0 0 0 0 0 0 0 0 5.8162 -0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 5.8120 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 5.0899 0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 4.3808 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 6.5327 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 7.2451 -0.5384 0.0000 O 0 0 0 0 0 0 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 2 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 15 10 1 0 0 0 28 32 1 0 0 0 3 4 2 0 0 0 32 33 1 0 0 0 M END > 7.39794000867204 > 7.88605664769316 $$$$ 05080814032D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 0.2499 -12.4243 0.0000 N 0 0 0 0 0 0 0 0 0 0.9669 -12.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0.9640 -11.1795 0.0000 N 0 0 0 0 0 0 0 0 0 0.2481 -10.7701 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4654 -12.0111 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4642 -11.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2484 -10.9301 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7344 -11.5968 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2504 -12.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0.2443 -9.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0.9574 -9.5284 0.0000 C 0 0 0 0 0 0 0 0 0 1.6720 -9.9428 0.0000 C 0 0 0 0 0 0 0 0 0 1.6594 -8.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0.9498 -8.7093 0.0000 C 0 0 0 0 0 0 0 0 0 2.3813 -8.7009 0.0000 C 0 0 0 0 0 0 0 0 0 2.3841 -9.5232 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5023 -10.1445 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3096 -9.9716 0.0000 N 0 0 3 0 0 0 0 0 0 -2.5609 -9.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3643 -9.0121 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9211 -9.6222 0.0000 C 0 0 3 0 0 0 0 0 0 -3.6687 -10.4093 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8596 -10.5863 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7277 -9.4463 0.0000 N 0 0 0 0 0 0 0 0 0 3.1017 -9.9316 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.0940 -8.2841 0.0000 O 0 0 0 0 0 0 0 0 0 3.0894 -7.4585 0.0000 C 0 0 0 0 0 0 0 0 0 3.8020 -7.0416 0.0000 C 0 0 0 0 0 0 0 0 0 4.5165 -7.4511 0.0000 C 0 0 0 0 0 0 0 0 0 5.2287 -7.0350 0.0000 N 0 0 0 0 0 0 0 0 0 5.2245 -6.2085 0.0000 C 0 0 0 0 0 0 0 0 0 4.5022 -5.7999 0.0000 C 0 0 0 0 0 0 0 0 0 3.7930 -6.2184 0.0000 C 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 1 2 2 0 0 0 16 25 1 0 0 0 11 12 2 0 0 0 15 26 1 0 0 0 12 16 1 0 0 0 26 27 1 0 0 0 5 1 1 0 0 0 27 28 1 0 0 0 15 13 1 0 0 0 28 29 2 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 13 14 2 0 0 0 30 31 2 0 0 0 14 11 1 0 0 0 31 32 1 0 0 0 15 16 2 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 M END > 6.82390874094432 > 7.44369749923271 $$$$ 11280715512D 1 1.00000 0.00000 0 31 34 0 0 0 999 V2000 7.2312 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 7.2300 -2.3605 0.0000 C 0 0 0 0 0 0 0 0 0 7.9449 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 8.6612 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 8.6583 -1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 7.9431 -1.1204 0.0000 C 0 0 0 0 0 0 0 0 0 9.3762 -2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 6.5153 -2.7723 0.0000 F 0 0 0 0 0 0 0 0 0 10.0900 -2.3577 0.0000 O 0 0 0 0 0 0 0 0 0 10.8051 -2.7690 0.0000 C 0 0 0 0 0 0 0 0 0 10.8017 -3.5925 0.0000 C 0 0 0 0 0 0 0 0 0 11.5159 -4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 12.2307 -3.5901 0.0000 C 0 0 0 0 0 0 0 0 0 12.2267 -2.7608 0.0000 C 0 0 0 0 0 0 0 0 0 11.5119 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 10.0867 -4.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 12.9462 -4.0004 0.0000 N 0 0 0 0 0 0 0 0 0 12.9486 -4.8254 0.0000 C 0 0 0 0 0 0 0 0 0 12.2339 -5.2378 0.0000 N 0 0 0 0 0 0 0 0 0 12.2359 -6.0619 0.0000 C 0 0 0 0 0 0 0 0 0 12.9520 -6.4731 0.0000 N 0 0 0 0 0 0 0 0 0 13.6620 -5.2314 0.0000 C 0 0 0 0 0 0 0 0 0 13.6669 -6.0518 0.0000 C 0 0 0 0 0 0 0 0 0 14.3740 -4.8146 0.0000 C 0 0 0 0 0 0 0 0 0 15.0861 -4.3954 0.0000 C 0 0 0 0 0 0 0 0 0 15.7986 -3.9788 0.0000 C 0 0 0 0 0 0 0 0 0 16.5152 -4.3904 0.0000 C 0 0 0 0 0 0 0 0 0 17.2271 -3.9745 0.0000 C 0 0 0 0 0 0 0 0 0 17.2229 -3.1483 0.0000 C 0 0 0 0 0 0 0 0 0 16.5009 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 15.7919 -3.1581 0.0000 N 0 0 0 0 0 0 0 0 0 15 10 2 0 0 0 3 4 2 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 1 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 2 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 1 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 2 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 1 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 M END > 7.76955107862173 > 7.25963731050576 $$$$ 11280714592D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 2.7542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0.1625 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7500 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 3.2667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 -3.6792 0.0000 O 0 0 0 0 0 0 0 0 0 3.7917 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8750 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -2.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -0.9792 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 17 2 0 0 0 8 6 1 0 0 0 9 2 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 12 2 2 0 0 0 13 14 2 0 0 0 14 3 1 0 0 0 15 5 1 0 0 0 16 20 1 0 0 0 17 12 1 0 0 0 18 8 1 0 0 0 19 8 2 0 0 0 20 23 2 0 0 0 21 18 2 0 0 0 22 10 1 0 0 0 23 15 1 0 0 0 24 16 1 0 0 0 12 13 1 0 0 0 4 7 1 0 0 0 10 16 2 0 0 0 M END > 9.14266750356873 > 8.95860731484177 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.5250 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5250 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2000 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -1.8792 0.0000 N 0 0 0 0 0 0 0 0 0 2.1542 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 1.8833 0.0000 N 0 0 3 0 0 0 0 0 0 2.1625 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2000 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5458 -0.3250 0.0000 N 0 0 0 0 0 0 0 0 0 1.4917 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2208 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8125 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9000 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5708 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 2.8292 0.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8042 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9208 -0.7125 0.0000 N 0 0 3 0 0 0 0 0 0 -2.5500 -1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 4.2042 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2458 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9208 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5917 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5500 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5167 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 5.6792 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 20 1 0 0 0 9 8 1 0 0 0 10 18 1 0 0 0 11 3 2 0 0 0 12 2 1 0 0 0 13 6 1 0 0 0 14 4 1 0 0 0 15 6 2 0 0 0 16 14 3 0 0 0 17 13 1 0 0 0 18 21 2 0 0 0 19 7 2 0 0 0 20 27 2 0 0 0 21 12 1 0 0 0 22 9 1 0 0 0 23 17 1 0 0 0 24 23 2 0 0 0 25 17 2 0 0 0 26 10 1 0 0 0 27 21 1 0 0 0 28 31 1 0 0 0 29 15 1 0 0 0 30 22 1 0 0 0 31 24 1 0 0 0 32 9 1 0 0 0 33 28 1 0 0 0 34 28 1 0 0 0 35 29 1 0 0 0 36 30 2 0 0 0 37 30 1 0 0 0 38 35 1 0 0 0 39 36 1 0 0 0 40 37 2 0 0 0 41 40 1 0 0 0 15 11 1 0 0 0 19 4 1 0 0 0 8 10 2 0 0 0 41 39 2 0 0 0 M END > 6.60205999132796 > 5.67778070526608 $$$$ 11280715132D 1 1.00000 0.00000 0 28 31 0 0 0 999 V2000 -2.3583 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.7625 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.2417 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8333 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0.7542 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3208 -0.3875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8833 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4000 -0.3792 0.0000 N 0 0 3 0 0 0 0 0 0 0.2417 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2750 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 -1.5875 0.0000 N 0 0 0 0 0 0 0 0 0 1.2792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3583 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7958 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 1.2750 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 1.8000 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2750 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.3125 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7958 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 0.2250 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.8750 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4000 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8250 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 1.2667 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3125 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 10 19 2 0 0 0 11 15 1 0 0 0 12 10 1 0 0 0 13 12 2 0 0 0 14 1 2 0 0 0 15 7 1 0 0 0 16 6 1 0 0 0 17 4 2 0 0 0 18 16 2 0 0 0 19 21 1 0 0 0 20 18 1 0 0 0 21 15 2 0 0 0 22 20 1 0 0 0 23 14 1 0 0 0 24 23 1 0 0 0 25 9 1 0 0 0 26 27 2 0 0 0 27 16 1 0 0 0 28 26 1 0 0 0 24 9 1 0 0 0 10 3 1 0 0 0 5 13 1 0 0 0 28 20 2 0 0 0 M END > 6.93930215964639 > 5.29739715865957 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.5333 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2208 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 2.1542 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2208 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5583 -0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 1.4875 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1542 0.1458 0.0000 N 0 0 0 0 0 0 0 0 0 3.4917 0.1458 0.0000 N 0 0 0 0 0 0 0 0 0 2.8250 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2375 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1417 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9083 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5833 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2375 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 1.4625 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9333 -0.6500 0.0000 N 0 0 3 0 0 0 0 0 0 3.4542 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5625 -1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 4.2000 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2583 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5917 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9333 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5625 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2375 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 5.5042 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 21 1 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 6 1 0 0 0 12 4 1 0 0 0 13 6 2 0 0 0 14 12 3 0 0 0 15 16 3 0 0 0 16 8 1 0 0 0 17 11 1 0 0 0 18 26 1 0 0 0 19 7 2 0 0 0 20 10 1 0 0 0 21 20 2 0 0 0 22 17 1 0 0 0 23 18 1 0 0 0 24 22 2 0 0 0 25 17 2 0 0 0 26 27 2 0 0 0 27 20 1 0 0 0 28 32 1 0 0 0 29 23 1 0 0 0 30 13 1 0 0 0 31 29 1 0 0 0 32 24 1 0 0 0 33 28 1 0 0 0 34 28 1 0 0 0 35 30 1 0 0 0 36 31 2 0 0 0 37 31 1 0 0 0 38 35 1 0 0 0 39 36 1 0 0 0 40 37 2 0 0 0 41 40 1 0 0 0 13 9 1 0 0 0 19 4 1 0 0 0 18 8 2 0 0 0 41 39 2 0 0 0 M END > 6.11463877996849 > 5.94538694544311 $$$$ 08180812472D 1 1.00000 0.00000 0 21 23 0 0 0 999 V2000 5.5121 -17.4898 0.0000 C 0 0 0 0 0 0 0 0 0 5.5108 -18.3173 0.0000 N 0 0 0 0 0 0 0 0 0 6.2238 -18.7303 0.0000 C 0 0 0 0 0 0 0 0 0 6.9431 -18.3169 0.0000 N 0 0 0 0 0 0 0 0 0 6.9399 -17.4857 0.0000 C 0 0 0 0 0 0 0 0 0 6.2219 -17.0770 0.0000 C 0 0 0 0 0 0 0 0 0 7.6524 -17.0697 0.0000 N 0 0 0 0 0 0 0 0 0 6.2179 -16.2520 0.0000 C 0 0 0 0 0 0 0 0 0 6.9305 -15.8362 0.0000 N 0 0 0 0 0 0 0 0 0 6.9266 -15.0112 0.0000 O 0 0 0 0 0 0 0 0 0 7.6392 -14.5954 0.0000 C 0 0 0 0 0 0 0 0 0 4.7973 -17.0779 0.0000 N 0 0 0 0 0 0 0 0 0 4.0832 -17.4910 0.0000 C 0 0 0 0 0 0 0 0 0 3.3695 -17.0771 0.0000 C 0 0 0 0 0 0 0 0 0 3.3760 -18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 4.0867 -18.3123 0.0000 C 0 0 0 0 0 0 0 0 0 2.6561 -18.3153 0.0000 C 0 0 0 0 0 0 0 0 0 2.6517 -17.4917 0.0000 C 0 0 0 0 0 0 0 0 0 1.8670 -17.2413 0.0000 C 0 0 0 0 0 0 0 0 0 1.3863 -17.9103 0.0000 N 0 0 0 0 0 0 0 0 0 1.8742 -18.5739 0.0000 N 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 10 11 1 0 0 0 5 6 2 0 0 0 1 12 1 0 0 0 6 1 1 0 0 0 12 13 1 0 0 0 1 2 2 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 5 7 1 0 0 0 17 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 13 1 0 0 0 17 18 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 4 5 1 0 0 0 9 10 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 17 1 0 0 0 M END > 6.51427857351842 > 5.38478666519864 $$$$ 11280715422D 1 1.00000 0.00000 0 43 47 0 0 0 999 V2000 3.0542 2.3958 0.0000 S 0 0 3 0 0 0 0 0 0 2.8125 1.6375 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6833 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0625 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0.0167 -2.2042 0.0000 N 0 0 0 0 0 0 0 0 0 2.8167 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7458 -0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 1.3792 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0625 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 2.5167 2.9833 0.0000 O 0 0 0 0 0 0 0 0 0 3.7292 1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 3.8375 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4333 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3625 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6917 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 1.3792 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1208 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8125 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4333 -1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0.6792 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1792 -1.0167 0.0000 N 0 0 3 0 0 0 0 0 0 -2.7458 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 -5.5000 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 4.3667 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1792 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -6.8792 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7458 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0625 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 4.8500 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 5.3917 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 15 1 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 4 2 0 0 0 9 3 2 0 0 0 10 5 2 0 0 0 11 9 1 0 0 0 12 25 2 0 0 0 13 6 2 0 0 0 14 7 2 0 0 0 15 26 1 0 0 0 16 11 1 0 0 0 17 8 1 0 0 0 18 11 2 0 0 0 19 17 3 0 0 0 20 1 2 0 0 0 21 1 2 0 0 0 22 1 1 0 0 0 23 16 1 0 0 0 24 5 1 0 0 0 25 8 1 0 0 0 26 31 1 0 0 0 27 10 1 0 0 0 28 23 1 0 0 0 29 28 2 0 0 0 30 23 2 0 0 0 31 24 2 0 0 0 32 34 1 0 0 0 33 18 1 0 0 0 34 29 1 0 0 0 35 22 2 0 0 0 36 22 1 0 0 0 37 32 1 0 0 0 38 32 1 0 0 0 39 33 1 0 0 0 40 39 1 0 0 0 41 35 1 0 0 0 42 36 2 0 0 0 43 42 1 0 0 0 13 10 1 0 0 0 43 41 2 0 0 0 27 26 2 0 0 0 12 7 1 0 0 0 18 14 1 0 0 0 M END > 7.08618614761628 > 7.60205999132796 $$$$ CDK 6/4/10,11:41 41 46 0 0 0 0 0 0 0 0999 V2000 -0.2764 -0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 -1.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 -2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 -0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -2.1258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -0.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 0.3511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 1.6823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 2.8338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 3.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2359 3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8142 3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 3.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -2.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 -2.1287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2713 -2.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 -2.9455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 -3.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9926 -3.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 3.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 22 23 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 23 26 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 19 22 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 3 6 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 6 7 1 0 0 0 0 12 31 1 0 0 0 0 10 15 1 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 36 39 1 0 0 0 0 18 19 2 0 0 0 0 20 40 1 0 0 0 0 4 1 1 0 0 0 0 40 41 1 0 0 0 0 M END > 8.69897000433602 > 8.30102999566398 $$$$ SciTegic01161211242D 39 44 0 0 0 0 999 V2000 11.5035 -12.0702 0.0000 N 0 0 12.1949 -11.6278 0.0000 C 0 0 12.1548 -10.8038 0.0000 N 0 0 11.4235 -10.4222 0.0000 C 0 0 10.7725 -11.6969 0.0000 C 0 0 10.7323 -10.8683 0.0000 C 0 0 9.9318 -10.6504 0.0000 C 0 0 9.4772 -11.3445 0.0000 C 0 0 9.9969 -11.9911 0.0000 N 0 0 11.3854 -9.5980 0.0000 N 0 0 12.0801 -9.1530 0.0000 C 0 0 12.8109 -9.5346 0.0000 C 0 0 12.7297 -7.8865 0.0000 C 0 0 12.0385 -8.3331 0.0000 C 0 0 13.4675 -8.2653 0.0000 C 0 0 13.5048 -9.0885 0.0000 C 0 0 14.2992 -9.3074 0.0000 C 0 0 14.7530 -8.6195 0.0000 N 0 0 14.2389 -7.9755 0.0000 N 0 0 14.4580 -7.1801 0.0000 C 0 0 15.2564 -6.9722 0.0000 C 0 0 15.8360 -7.5632 0.0000 C 0 0 16.6337 -7.3559 0.0000 C 0 0 16.8535 -6.5598 0.0000 C 0 0 16.2694 -5.9711 0.0000 C 0 0 15.4739 -6.1815 0.0000 C 0 0 8.6532 -11.3845 0.0000 N 0 0 8.2758 -12.1181 0.0000 C 0 0 7.4518 -12.1581 0.0000 O 0 0 8.7225 -12.8117 0.0000 O 0 0 9.6392 -9.8791 0.0000 C 0 0 10.1609 -9.2400 0.0000 C 0 0 7.0744 -12.8917 0.0000 C 0 0 6.2504 -12.9317 0.0000 C 0 0 5.8068 -12.2384 0.0000 N 0 0 4.9863 -12.2762 0.0000 C 0 0 4.6050 -13.0082 0.0000 C 0 0 5.0505 -13.7037 0.0000 C 0 0 5.8773 -13.6672 0.0000 C 0 0 17 18 2 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 29 33 1 0 1 2 2 0 33 34 1 0 34 35 1 0 2 3 1 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 34 39 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M END > 7.34678748622466 > 7.52287874528034 $$$$ 11280715052D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 2.6792 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 5.0417 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 -4.3542 0.0000 N 0 0 0 0 0 0 0 0 0 3.1625 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 6.4667 -2.3292 0.0000 N 0 0 3 0 0 0 0 0 0 1.1792 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 3.7375 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.2917 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 5.7542 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -4.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0.4667 -3.2792 0.0000 N 0 0 0 0 0 0 0 0 0 1.1792 -2.0417 0.0000 N 0 0 0 0 0 0 0 0 0 7.8917 -1.5042 0.0000 N 0 0 0 0 0 0 0 0 0 7.1792 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 6.4625 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.6500 -3.9292 0.0000 O 0 0 0 0 0 0 0 0 0 5.7542 -3.5667 0.0000 O 0 0 0 0 0 0 0 0 0 3.3292 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 7.1792 -1.0917 0.0000 C 0 0 3 0 0 0 0 0 0 7.8917 -2.3292 0.0000 C 0 0 3 0 0 0 0 0 0 3.3292 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 0.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.6125 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 3.7375 -0.0792 0.0000 F 0 0 0 0 0 0 0 0 0 3.8042 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 7.1792 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 8.6042 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 12 1 0 0 0 8 2 2 0 0 0 9 10 1 0 0 0 10 1 2 0 0 0 11 9 1 0 0 0 12 4 1 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 15 3 2 0 0 0 16 8 1 0 0 0 17 8 1 0 0 0 18 28 1 0 0 0 19 7 1 0 0 0 20 7 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 16 2 0 0 0 24 17 1 0 0 0 25 6 2 0 0 0 26 12 2 0 0 0 27 30 2 0 0 0 28 20 1 0 0 0 29 19 1 0 0 0 30 32 1 0 0 0 31 21 1 0 0 0 32 24 2 0 0 0 33 27 1 0 0 0 34 14 1 0 0 0 35 28 1 0 0 0 36 29 1 0 0 0 5 3 1 0 0 0 13 4 2 0 0 0 23 15 1 0 0 0 27 21 1 0 0 0 18 29 1 0 0 0 M END > 8.22914798835786 > 6.30102999566398 $$$$ 11280714512D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 1.3542 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6417 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 1.3500 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 3.4875 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7750 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.6417 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3625 -2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4958 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9250 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 2.7625 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 0.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.0542 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 7 1 0 0 0 6 11 1 0 0 0 7 13 2 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 12 2 0 0 0 11 15 1 0 0 0 12 3 1 0 0 0 13 4 1 0 0 0 14 18 1 0 0 0 15 9 1 0 0 0 16 6 1 0 0 0 17 6 2 0 0 0 18 22 2 0 0 0 19 8 2 0 0 0 20 16 2 0 0 0 21 5 1 0 0 0 22 13 1 0 0 0 23 15 2 0 0 0 24 14 1 0 0 0 8 10 1 0 0 0 23 19 1 0 0 0 5 14 2 0 0 0 M END > 9.1249387366083 > 8.36653154442041 $$$$ 11280715222D 1 1.00000 0.00000 0 24 25 0 0 0 999 V2000 4.5750 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 5.2875 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5750 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5750 -6.3000 0.0000 N 0 0 0 0 0 0 0 0 0 3.1417 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.2792 -3.4042 0.0000 O 0 0 0 0 0 0 0 0 0 6.0042 -4.6417 0.0000 N 0 0 0 0 0 0 0 0 0 3.1417 -7.1292 0.0000 S 0 0 0 0 0 0 0 0 0 1.0042 -4.2417 0.0000 O 0 0 0 0 0 0 0 0 0 2.4292 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 3.8542 -8.3667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -7.9542 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 -9.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 -7.9542 0.0000 C 0 0 0 0 0 0 0 0 0 5.2792 -8.3667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 -9.6042 0.0000 C 0 0 0 0 0 0 0 0 0 5.2875 -9.1917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 10 2 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 5 3 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 3 2 0 0 0 13 3 1 0 0 0 14 16 1 0 0 0 15 7 1 0 0 0 16 4 1 0 0 0 17 6 1 0 0 0 18 19 1 0 0 0 19 14 1 0 0 0 20 18 2 0 0 0 21 18 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 22 1 0 0 0 4 6 1 0 0 0 24 23 2 0 0 0 M END > 6.19382002601611 > 5.99139982823808 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.4833 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1875 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4833 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0.8625 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1625 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8333 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1917 -1.8875 0.0000 N 0 0 0 0 0 0 0 0 0 1.5167 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0.8542 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1625 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5083 -0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 1.5375 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8333 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.9375 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 1.5250 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8583 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5375 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 2.8792 0.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5042 2.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.5125 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8833 -0.7167 0.0000 N 0 0 3 0 0 0 0 0 0 -2.5208 -1.8917 0.0000 O 0 0 0 0 0 0 0 0 0 4.2500 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2083 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5542 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8833 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5208 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.4042 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7167 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 9 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 20 2 0 0 0 10 19 1 0 0 0 11 2 1 0 0 0 12 11 1 0 0 0 13 4 2 0 0 0 14 7 1 0 0 0 15 5 1 0 0 0 16 7 2 0 0 0 17 15 3 0 0 0 18 3 1 0 0 0 19 12 2 0 0 0 20 12 1 0 0 0 21 14 1 0 0 0 22 8 2 0 0 0 23 21 1 0 0 0 24 23 2 0 0 0 25 21 2 0 0 0 26 10 1 0 0 0 27 9 1 0 0 0 28 18 1 0 0 0 29 32 1 0 0 0 30 16 1 0 0 0 31 28 1 0 0 0 32 24 1 0 0 0 33 29 1 0 0 0 34 29 1 0 0 0 35 30 1 0 0 0 36 31 2 0 0 0 37 31 1 0 0 0 38 35 1 0 0 0 39 36 1 0 0 0 40 37 2 0 0 0 41 40 1 0 0 0 16 13 1 0 0 0 22 5 1 0 0 0 3 10 2 0 0 0 41 39 2 0 0 0 M END > 6.78781239559604 > 6.39147396642281 $$$$ CDK 6/4/10,11:42 28 30 0 0 0 0 0 0 0 0999 V2000 -5.2889 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 -4.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5753 -4.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 -4.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 -3.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 -2.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 -1.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 -2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 -3.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -2.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -4.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -4.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -5.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -5.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -4.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -3.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 -1.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -2.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -1.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -5.6419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 -2.7751 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 -5.2527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 3 28 1 0 0 0 0 M END > 5.38195190328791 > 5.01592296609717 $$$$ 02060813472D 1 1.00000 0.00000 0 35 40 0 0 0 999 V2000 -0.9138 -17.1106 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9138 -15.7766 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4008 -16.4436 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1699 -14.9909 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1322 -16.0327 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1322 -16.8545 0.0000 N 0 0 3 0 0 0 0 0 0 0.5850 -17.2696 0.0000 N 0 0 0 0 0 0 0 0 0 1.2981 -16.8545 0.0000 C 0 0 0 0 0 0 0 0 0 1.2981 -16.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0.5850 -15.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0.5850 -14.7959 0.0000 N 0 0 0 0 0 0 0 0 0 1.2981 -14.3809 0.0000 C 0 0 0 0 0 0 0 0 0 2.0111 -14.7959 0.0000 C 0 0 0 0 0 0 0 0 0 2.0111 -13.1440 0.0000 C 0 0 0 0 0 0 0 0 0 1.2981 -13.5591 0.0000 C 0 0 0 0 0 0 0 0 0 2.7242 -13.5591 0.0000 C 0 0 0 0 0 0 0 0 0 2.7242 -14.3809 0.0000 C 0 0 0 0 0 0 0 0 0 3.5100 -14.6370 0.0000 C 0 0 0 0 0 0 0 0 0 3.9929 -13.9700 0.0000 N 0 0 0 0 0 0 0 0 0 3.5100 -13.3030 0.0000 N 0 0 3 0 0 0 0 0 0 3.7620 -12.5172 0.0000 C 0 0 0 0 0 0 0 0 0 4.5767 -12.3889 0.0000 C 0 0 0 0 0 0 0 0 0 5.0988 -13.0286 0.0000 C 0 0 0 0 0 0 0 0 0 5.9135 -12.9002 0.0000 C 0 0 0 0 0 0 0 0 0 6.2062 -12.1321 0.0000 C 0 0 0 0 0 0 0 0 0 5.6882 -11.4923 0.0000 C 0 0 0 0 0 0 0 0 0 4.8735 -11.6207 0.0000 C 0 0 0 0 0 0 0 0 0 6.4315 -13.5400 0.0000 F 0 0 0 0 0 0 0 0 0 -1.9770 -14.8192 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4820 -15.4732 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3088 -15.4871 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1755 -14.0210 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8357 -14.8539 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9261 -13.6751 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6632 -14.0482 0.0000 N 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 30 31 1 0 0 0 5 2 2 0 0 0 29 32 1 0 0 0 2 3 1 0 0 0 31 33 1 0 0 0 3 1 2 0 0 0 32 34 1 0 0 0 2 4 1 0 0 0 33 35 1 0 0 0 34 35 1 0 0 0 M END > 7.48148606012211 > 7.56863623584101 $$$$ 02060813472D 1 1.00000 0.00000 0 34 39 0 0 0 999 V2000 12.4302 -22.8057 0.0000 C 0 0 0 0 0 0 0 0 0 12.4302 -21.4717 0.0000 C 0 0 0 0 0 0 0 0 0 11.9432 -22.1387 0.0000 C 0 0 0 0 0 0 0 0 0 12.1741 -20.6858 0.0000 C 0 0 0 0 0 0 0 0 0 13.2118 -21.7278 0.0000 C 0 0 0 0 0 0 0 0 0 13.2118 -22.5496 0.0000 N 0 0 3 0 0 0 0 0 0 13.9291 -22.9646 0.0000 N 0 0 0 0 0 0 0 0 0 14.6421 -22.5496 0.0000 C 0 0 0 0 0 0 0 0 0 14.6421 -21.7278 0.0000 N 0 0 0 0 0 0 0 0 0 13.9291 -21.3127 0.0000 C 0 0 0 0 0 0 0 0 0 13.9291 -20.4909 0.0000 N 0 0 0 0 0 0 0 0 0 14.6421 -20.0758 0.0000 C 0 0 0 0 0 0 0 0 0 15.3552 -20.4909 0.0000 C 0 0 0 0 0 0 0 0 0 15.3552 -18.8390 0.0000 C 0 0 0 0 0 0 0 0 0 14.6421 -19.2540 0.0000 C 0 0 0 0 0 0 0 0 0 16.0683 -19.2540 0.0000 C 0 0 0 0 0 0 0 0 0 16.0683 -20.0758 0.0000 C 0 0 0 0 0 0 0 0 0 16.8541 -20.3319 0.0000 C 0 0 0 0 0 0 0 0 0 17.3369 -19.6649 0.0000 N 0 0 0 0 0 0 0 0 0 16.8541 -18.9979 0.0000 N 0 0 3 0 0 0 0 0 0 17.1060 -18.2121 0.0000 C 0 0 0 0 0 0 0 0 0 17.9208 -18.0837 0.0000 C 0 0 0 0 0 0 0 0 0 18.4429 -18.7235 0.0000 C 0 0 0 0 0 0 0 0 0 19.2577 -18.5951 0.0000 C 0 0 0 0 0 0 0 0 0 19.5503 -17.8270 0.0000 C 0 0 0 0 0 0 0 0 0 19.0323 -17.1872 0.0000 C 0 0 0 0 0 0 0 0 0 18.2176 -17.3156 0.0000 C 0 0 0 0 0 0 0 0 0 19.7757 -19.2350 0.0000 F 0 0 0 0 0 0 0 0 0 11.3670 -20.5141 0.0000 N 0 0 3 0 0 0 0 0 0 11.1131 -19.7305 0.0000 C 0 0 0 0 0 0 0 0 0 10.3100 -19.5576 0.0000 C 0 0 0 0 0 0 0 0 0 9.7544 -20.1681 0.0000 N 0 0 0 0 0 0 0 0 0 10.0076 -20.9544 0.0000 C 0 0 0 0 0 0 0 0 0 10.8165 -21.1303 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 5 2 2 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 M END > 7.04575749056067 > 7.09151498112135 $$$$ CDK 9/16/09,9:58 27 29 0 0 0 0 0 0 0 0999 V2000 1.6789 -20.0944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 -19.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -18.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -18.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -19.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 -18.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -18.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -20.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -17.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 -17.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -17.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 -17.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -16.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -15.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -16.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 -17.6087 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -19.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -18.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -18.4380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -18.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -19.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -18.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -18.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -17.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 -18.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4695 -17.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 -18.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 18 1 0 0 0 0 12 16 1 0 0 0 0 17 18 2 0 0 0 0 17 8 1 0 0 0 0 8 5 2 0 0 0 0 18 19 1 0 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 4 9 1 0 0 0 0 20 21 2 0 0 0 0 4 6 1 0 0 0 0 20 22 1 0 0 0 0 9 10 1 0 0 0 0 22 23 3 0 0 0 0 1 2 2 0 0 0 0 23 24 1 0 0 0 0 10 11 2 0 0 0 0 24 25 1 0 0 0 0 5 1 1 0 0 0 0 25 26 1 0 0 0 0 11 12 1 0 0 0 0 25 27 1 0 0 0 0 M END > 8.22184874961636 > 7.85387196432176 $$$$ SciTegic02291217272D 36 39 0 0 0 0 999 V2000 -2.5516 -17.3889 0.0000 N 0 0 -2.5528 -18.2163 0.0000 C 0 0 -1.8380 -18.6292 0.0000 N 0 0 -1.1214 -18.2159 0.0000 C 0 0 -1.1243 -17.3852 0.0000 C 0 0 -1.8398 -16.9761 0.0000 C 0 0 -1.8422 -16.1510 0.0000 N 0 0 -0.4062 -18.6272 0.0000 O 0 0 0.3076 -18.2136 0.0000 C 0 0 1.0195 -18.6254 0.0000 C 0 0 1.7328 -18.2125 0.0000 C 0 0 1.7320 -17.3865 0.0000 C 0 0 1.0118 -16.9753 0.0000 C 0 0 0.3013 -17.3906 0.0000 C 0 0 -2.5579 -15.7406 0.0000 C 0 0 -2.5570 -14.9163 0.0000 C 0 0 -3.2720 -14.5060 0.0000 C 0 0 -3.9862 -14.9207 0.0000 C 0 0 -3.9811 -15.7500 0.0000 C 0 0 -3.2657 -16.1566 0.0000 C 0 0 -4.6930 -16.1672 0.0000 Cl 0 0 -4.7026 -14.5113 0.0000 O 0 0 -4.7061 -13.6862 0.0000 C 0 0 -3.9933 -13.2706 0.0000 C 0 0 -3.2757 -13.6824 0.0000 C 0 0 -2.5634 -13.2675 0.0000 C 0 0 -2.5665 -12.4416 0.0000 C 0 0 -3.2879 -12.0323 0.0000 C 0 0 -3.9971 -12.4496 0.0000 C 0 0 -1.8474 -13.6773 0.0000 F 0 0 1.0076 -16.1502 0.0000 N 0 0 1.7200 -15.7341 0.0000 C 0 0 1.7158 -14.9090 0.0000 O 0 0 2.4366 -16.1429 0.0000 C 0 0 3.1491 -15.7268 0.0000 C 0 0 3.8584 -15.3118 0.0000 N 0 0 17 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 2 0 15 16 2 0 32 34 1 0 4 8 1 0 34 35 1 0 16 17 1 0 35 36 3 0 M END > 7.31875876262441 > 7.42021640338319 $$$$ SciTegic12111210002D 29 31 0 0 0 0 999 V2000 0.1167 0.0708 0.0000 C 0 0 0.8292 0.4833 0.0000 C 0 0 0.1167 -0.7542 0.0000 C 0 0 -0.5958 0.4833 0.0000 C 0 0 1.5417 0.0625 0.0000 N 0 0 -0.5958 -1.1667 0.0000 C 0 0 0.8375 1.3000 0.0000 N 0 0 -1.3000 0.0708 0.0000 C 0 0 -1.3000 -0.7542 0.0000 C 0 0 3.6917 1.2958 0.0000 C 0 0 0.8250 -1.1750 0.0000 N 0 0 4.4042 0.8833 0.0000 C 0 0 1.5417 -0.7625 0.0000 C 0 0 1.5542 1.7125 0.0000 C 0 0 2.9792 1.7083 0.0000 C 0 0 2.2542 1.3000 0.0000 C 0 0 -2.0208 0.4833 0.0000 O 0 0 -2.0208 -1.1750 0.0000 O 0 0 2.2542 2.9458 0.0000 C 0 0 -2.7250 -3.2375 0.0000 O 0 0 -4.1625 0.0708 0.0000 O 0 0 1.5500 2.5375 0.0000 C 0 0 2.9792 2.5333 0.0000 C 0 0 -2.0208 -2.0000 0.0000 C 0 0 -2.7375 0.0708 0.0000 C 0 0 -2.7333 -2.4125 0.0000 C 0 0 -3.4500 0.4833 0.0000 C 0 0 -4.1625 -0.7542 0.0000 C 0 0 -2.0125 -3.6417 0.0000 C 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 2 0 6 3 1 0 7 2 1 0 8 4 2 0 9 8 1 0 10 15 1 0 11 3 1 0 12 10 3 0 13 11 2 0 14 7 1 0 15 16 1 0 16 14 2 0 17 8 1 0 18 9 1 0 19 22 2 0 20 26 1 0 21 27 1 0 22 14 1 0 23 19 1 0 24 18 1 0 25 17 1 0 26 24 1 0 27 25 1 0 28 21 1 0 29 20 1 0 6 9 2 0 5 13 1 0 15 23 2 0 M END > 9.69897000433602 > 6.92081875395237 $$$$ CDK 9/16/09,10:0 39 43 0 0 0 0 0 0 0 0999 V2000 -0.1115 -1.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -2.2579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 0.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 1.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 1.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 3.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 1.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 0.1984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -2.0963 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 -0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -2.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -2.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 -1.9808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 -2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1990 -2.6136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7769 -3.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7353 -1.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6676 -3.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 1 2 2 0 0 0 0 35 36 1 0 0 0 0 16 17 2 0 0 0 0 36 37 1 0 0 0 0 7 8 1 0 0 0 0 36 38 2 0 0 0 0 17 18 1 0 0 0 0 36 39 2 0 0 0 0 M END > 7.92081875395237 > 8.22184874961636 $$$$ 11280715112D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 3.5750 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 3.5750 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 2.0167 -3.0542 0.0000 I 0 0 0 0 0 0 0 0 0 3.0625 -1.2542 0.0000 I 0 0 0 0 0 0 0 0 0 4.0917 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 4.6125 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 4.6125 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 11 3 1 0 0 0 12 7 2 0 0 0 13 12 1 0 0 0 13 11 2 0 0 0 4 6 1 0 0 0 M END > 5.72376804207817 > 5.06666458992235 $$$$ SciTegic01161211252D 37 40 0 0 0 0 999 V2000 1.2464 -7.6892 0.0000 C 0 0 1.9657 -7.2758 0.0000 N 0 0 1.9625 -6.4447 0.0000 N 0 0 1.2444 -6.0359 0.0000 C 0 0 0.5334 -7.2763 0.0000 C 0 0 0.5302 -6.4517 0.0000 C 0 0 -0.2550 -6.2000 0.0000 C 0 0 -0.7371 -6.8689 0.0000 C 0 0 -0.2498 -7.5341 0.0000 N 0 0 -0.5129 -5.4164 0.0000 C 0 0 -1.5621 -6.8722 0.0000 C 0 0 -1.9775 -6.1594 0.0000 O 0 0 -1.9717 -7.5883 0.0000 N 0 0 1.2404 -5.2109 0.0000 N 0 0 -2.7967 -7.5915 0.0000 C 0 0 1.9527 -4.7949 0.0000 C 0 0 2.6680 -5.2067 0.0000 C 0 0 3.3801 -4.7914 0.0000 C 0 0 3.3764 -3.9655 0.0000 C 0 0 2.6550 -3.5567 0.0000 C 0 0 1.9459 -3.9744 0.0000 C 0 0 4.0963 -5.2008 0.0000 Cl 0 0 4.0884 -3.5486 0.0000 O 0 0 4.8053 -3.9566 0.0000 C 0 0 5.5173 -3.5397 0.0000 C 0 0 6.2332 -3.9492 0.0000 C 0 0 6.9446 -3.5330 0.0000 C 0 0 6.9399 -2.7071 0.0000 C 0 0 6.2178 -2.2992 0.0000 C 0 0 5.5094 -2.7179 0.0000 C 0 0 7.6615 -3.9413 0.0000 F 0 0 -3.2065 -8.3076 0.0000 C 0 0 -4.0315 -8.3109 0.0000 N 0 0 -4.4411 -9.0270 0.0000 C 0 0 -5.2661 -9.0303 0.0000 C 0 0 -4.4467 -7.5981 0.0000 C 0 0 -5.2717 -7.6013 0.0000 C 0 0 17 18 1 0 8 9 1 0 18 19 2 0 9 5 1 0 19 20 1 0 4 6 1 0 20 21 2 0 21 16 1 0 7 10 1 0 18 22 1 0 5 6 2 0 19 23 1 0 8 11 1 0 23 24 1 0 1 2 2 0 24 25 1 0 11 12 2 0 25 26 2 0 5 1 1 0 26 27 1 0 11 13 1 0 27 28 2 0 2 3 1 0 28 29 1 0 4 14 1 0 29 30 2 0 30 25 1 0 27 31 1 0 13 15 1 0 15 32 1 0 3 4 2 0 32 33 1 0 14 16 1 0 33 34 1 0 6 7 1 0 34 35 1 0 16 17 2 0 33 36 1 0 7 8 2 0 36 37 1 0 M END > 5.93554201077308 > 8.15490195998574 $$$$ 11280715422D 1 1.00000 0.00000 0 36 39 0 0 0 999 V2000 0.0000 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 2.2083 0.0000 N 0 0 3 0 0 0 0 0 0 0.0000 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7125 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4250 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.8375 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -1.9292 0.0000 N 0 0 0 0 0 0 0 0 0 2.8375 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7125 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0.7000 0.5458 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1458 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 2.1292 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4250 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 0.1458 0.0000 N 0 0 0 0 0 0 0 0 0 4.3000 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8625 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5708 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2833 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8625 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 3.5542 0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.4125 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7083 -0.7000 0.0000 N 0 0 3 0 0 0 0 0 0 -2.1458 -1.9375 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0000 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7083 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4167 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 8 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 22 1 0 0 0 9 4 1 0 0 0 10 20 1 0 0 0 11 4 2 0 0 0 12 18 2 0 0 0 13 2 1 0 0 0 14 7 1 0 0 0 15 5 1 0 0 0 16 7 2 0 0 0 17 15 3 0 0 0 18 3 1 0 0 0 19 14 1 0 0 0 20 23 2 0 0 0 21 9 2 0 0 0 22 30 2 0 0 0 23 13 1 0 0 0 24 3 1 0 0 0 25 24 2 0 0 0 26 19 1 0 0 0 27 26 2 0 0 0 28 19 2 0 0 0 29 10 1 0 0 0 30 23 1 0 0 0 31 33 1 0 0 0 32 16 1 0 0 0 33 27 1 0 0 0 34 31 1 0 0 0 35 31 1 0 0 0 36 32 1 0 0 0 16 11 1 0 0 0 21 5 1 0 0 0 8 10 2 0 0 0 12 25 1 0 0 0 M END > 6.11350927482752 > 6.09691001300806 $$$$ 11280715472D 1 1.00000 0.00000 0 39 44 0 0 0 999 V2000 2.7667 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 -4.7000 0.0000 N 0 0 3 0 0 0 0 0 0 1.9792 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.4042 -1.1417 0.0000 N 0 0 3 0 0 0 0 0 0 6.8875 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 4.1917 -3.8750 0.0000 N 0 0 0 0 0 0 0 0 0 3.4792 -5.1125 0.0000 N 0 0 0 0 0 0 0 0 0 5.6167 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6167 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0.6750 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 4.1917 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 6.4042 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1125 -7.4125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2208 -6.4167 0.0000 N 0 0 3 0 0 0 0 0 0 -3.0333 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 6.6542 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3708 -7.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8083 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0.2625 -3.5667 0.0000 O 0 0 0 0 0 0 0 0 0 1.7292 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0.2625 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 6.1042 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8083 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9833 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5708 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0.9250 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.8042 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 12 1 0 0 0 8 16 2 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 22 2 0 0 0 12 21 2 0 0 0 13 2 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 11 1 0 0 0 17 19 2 0 0 0 18 31 1 0 0 0 19 18 1 0 0 0 20 7 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 23 14 1 0 0 0 24 25 2 0 0 0 25 18 1 0 0 0 26 13 2 0 0 0 27 4 1 0 0 0 28 23 2 0 0 0 29 13 1 0 0 0 30 20 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 29 1 0 0 0 34 30 2 0 0 0 35 30 1 0 0 0 36 27 1 0 0 0 37 34 1 0 0 0 38 35 2 0 0 0 39 38 1 0 0 0 2 6 2 0 0 0 10 15 2 0 0 0 11 12 1 0 0 0 8 7 1 0 0 0 17 24 1 0 0 0 37 39 2 0 0 0 M END > 6.76955107862173 > 6.61978875828839 $$$$ 08180812472D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 12.9281 -22.1396 0.0000 C 0 0 0 0 0 0 0 0 0 12.9268 -22.9677 0.0000 N 0 0 0 0 0 0 0 0 0 13.6403 -23.3810 0.0000 C 0 0 0 0 0 0 0 0 0 14.3601 -22.9673 0.0000 N 0 0 0 0 0 0 0 0 0 14.3570 -22.1355 0.0000 C 0 0 0 0 0 0 0 0 0 13.6383 -21.7265 0.0000 C 0 0 0 0 0 0 0 0 0 15.0699 -21.7192 0.0000 N 0 0 0 0 0 0 0 0 0 13.6345 -20.9009 0.0000 C 0 0 0 0 0 0 0 0 0 14.3475 -20.4848 0.0000 N 0 0 0 0 0 0 0 0 0 14.3436 -19.6592 0.0000 O 0 0 0 0 0 0 0 0 0 15.0567 -19.2431 0.0000 C 0 0 0 0 0 0 0 0 0 12.2128 -21.7274 0.0000 N 0 0 0 0 0 0 0 0 0 11.4982 -22.1408 0.0000 C 0 0 0 0 0 0 0 0 0 10.7840 -21.7266 0.0000 C 0 0 0 0 0 0 0 0 0 10.7904 -23.3778 0.0000 C 0 0 0 0 0 0 0 0 0 11.5016 -22.9627 0.0000 C 0 0 0 0 0 0 0 0 0 10.0700 -22.9658 0.0000 C 0 0 0 0 0 0 0 0 0 10.0656 -22.1415 0.0000 C 0 0 0 0 0 0 0 0 0 9.2803 -21.8909 0.0000 C 0 0 0 0 0 0 0 0 0 8.7994 -22.5604 0.0000 N 0 0 0 0 0 0 0 0 0 9.2875 -23.2246 0.0000 N 0 0 3 0 0 0 0 0 0 8.8694 -23.9378 0.0000 C 0 0 0 0 0 0 0 0 0 8.0438 -23.9324 0.0000 C 0 0 0 0 0 0 0 0 0 7.6397 -23.2131 0.0000 C 0 0 0 0 0 0 0 0 0 6.8149 -23.2074 0.0000 C 0 0 0 0 0 0 0 0 0 6.3966 -23.9201 0.0000 C 0 0 0 0 0 0 0 0 0 6.8092 -24.6403 0.0000 C 0 0 0 0 0 0 0 0 0 7.6325 -24.6425 0.0000 C 0 0 0 0 0 0 0 0 0 6.4081 -22.4937 0.0000 C 0 0 0 0 0 0 0 0 0 6.0003 -21.7759 0.0000 N 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 17 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 13 1 0 0 0 17 18 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 4 5 1 0 0 0 9 10 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 17 1 0 0 0 2 3 1 0 0 0 21 22 1 0 0 0 10 11 1 0 0 0 22 23 1 0 0 0 5 6 2 0 0 0 23 24 2 0 0 0 1 12 1 0 0 0 24 25 1 0 0 0 6 1 1 0 0 0 25 26 2 0 0 0 12 13 1 0 0 0 26 27 1 0 0 0 1 2 2 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 29 30 3 0 0 0 25 29 1 0 0 0 M END > 7.69897000433602 > 7.35654732351381 $$$$ 05080814032D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 16.9799 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 16.9176 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 16.4636 -2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 17.7148 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 17.7520 -2.9681 0.0000 N 0 0 3 0 0 0 0 0 0 18.4853 -3.3475 0.0000 N 0 0 0 0 0 0 0 0 0 19.1821 -2.9012 0.0000 C 0 0 0 0 0 0 0 0 0 19.1407 -2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 18.4070 -1.6959 0.0000 C 0 0 0 0 0 0 0 0 0 16.6263 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 18.3663 -0.8718 0.0000 N 0 0 0 0 0 0 0 0 0 19.0595 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 19.7943 -0.8057 0.0000 C 0 0 0 0 0 0 0 0 0 19.7078 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 19.0180 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 20.4486 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 20.4840 -0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 21.2763 -0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 21.7306 0.1089 0.0000 N 0 0 0 0 0 0 0 0 0 21.2190 0.7527 0.0000 N 0 0 3 0 0 0 0 0 0 21.4399 1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 22.2387 1.7538 0.0000 C 0 0 0 0 0 0 0 0 0 22.8151 1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 23.6133 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 23.8348 2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 23.2520 2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 22.4560 2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 24.1910 0.7807 0.0000 F 0 0 0 0 0 0 0 0 0 15.8122 -1.0171 0.0000 O 0 0 0 0 0 0 0 0 0 15.2894 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 14.4752 -1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 13.9523 -2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 13.1382 -2.0262 0.0000 N 0 0 0 0 0 0 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 14 15 2 0 0 0 32 33 1 0 0 0 M END > 7.19382002601611 > 7.22184874961636 $$$$ SciTegic06011109532D 37 40 0 0 0 0 999 V2000 2.1109 -8.7438 0.0000 C 0 0 2.1116 -9.5722 0.0000 C 0 0 2.8288 -9.9819 0.0000 N 0 0 3.5457 -9.5684 0.0000 C 0 0 3.5410 -8.7369 0.0000 N 0 0 2.8232 -8.3268 0.0000 C 0 0 2.8188 -7.5003 0.0000 N 0 0 3.5330 -7.0853 0.0000 C 0 0 4.2469 -7.4961 0.0000 C 0 0 4.9607 -7.0818 0.0000 C 0 0 4.9568 -6.2544 0.0000 C 0 0 4.2332 -5.8430 0.0000 C 0 0 3.5224 -6.2638 0.0000 C 0 0 5.6790 -7.4895 0.0000 Cl 0 0 5.6703 -5.8343 0.0000 O 0 0 6.3895 -6.2449 0.0000 C 0 0 7.0990 -5.8249 0.0000 C 0 0 7.8161 -6.2381 0.0000 C 0 0 8.5292 -5.8187 0.0000 C 0 0 8.5243 -4.9913 0.0000 C 0 0 7.8001 -4.5850 0.0000 C 0 0 7.0899 -5.0026 0.0000 C 0 0 9.2481 -6.2297 0.0000 F 0 0 1.4005 -9.9854 0.0000 C 0 0 1.3972 -8.3351 0.0000 C 0 0 0.6812 -7.9209 0.0000 C 0 0 -0.0307 -7.5091 0.0000 C 0 0 -0.7433 -7.9198 0.0000 C 0 0 -1.4551 -7.5080 0.0000 C 0 0 -2.1677 -7.9186 0.0000 N 0 0 -2.8797 -7.5091 0.0000 C 0 0 -3.5902 -7.9162 0.0000 C 0 0 -3.5952 -8.7390 0.0000 N 0 0 -2.8834 -9.1529 0.0000 C 0 0 -2.1668 -8.7442 0.0000 C 0 0 -4.3092 -9.1469 0.0000 C 0 0 -5.0155 -8.7324 0.0000 C 0 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 3 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 1 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 1 0 30 31 1 0 6 7 1 0 11 15 1 0 3 4 2 0 15 16 1 0 7 8 1 0 30 35 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 16 17 1 0 33 36 1 0 36 37 1 0 M END > 8.04575749056067 > 7.44369749923271 $$$$ CDK 9/16/09,9:55 42 47 0 0 0 0 0 0 0 0999 V2000 13.8614 -10.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1237 -10.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6384 -9.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8543 -9.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9472 -10.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1750 -9.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4272 -9.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3497 -10.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7749 -10.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6016 -10.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0894 -11.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0894 -9.7103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.8699 -9.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8706 -10.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5849 -11.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2908 -10.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2943 -9.9650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5829 -9.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2971 -8.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0126 -8.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7304 -8.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7285 -7.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0124 -7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2953 -7.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4473 -8.7342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22.4415 -7.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1575 -7.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8704 -7.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5859 -7.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3021 -7.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2971 -6.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5765 -5.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8685 -6.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0129 -7.4887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7559 -9.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8374 -8.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1701 -8.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4211 -8.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3435 -9.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0149 -9.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6483 -11.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5844 -8.7376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 34 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 2 5 1 6 0 0 0 4 6 1 6 0 0 0 1 41 1 0 0 0 0 41 2 1 0 0 0 0 18 42 1 0 0 0 0 42 19 1 0 0 0 0 M END > 7.30102999566398 > 7.20065945054642 $$$$ 05080814032D 1 1.00000 0.00000 0 38 43 0 0 0 999 V2000 13.9224 -28.9822 0.0000 N 0 0 0 0 0 0 0 0 0 14.6394 -28.5686 0.0000 C 0 0 0 0 0 0 0 0 0 14.6365 -27.7375 0.0000 N 0 0 0 0 0 0 0 0 0 13.9206 -27.3280 0.0000 C 0 0 0 0 0 0 0 0 0 13.2071 -28.5691 0.0000 N 0 0 3 0 0 0 0 0 0 13.2083 -27.7441 0.0000 C 0 0 0 0 0 0 0 0 0 12.4241 -27.4880 0.0000 C 0 0 0 0 0 0 0 0 0 11.9381 -28.1547 0.0000 C 0 0 0 0 0 0 0 0 0 12.4221 -28.8228 0.0000 C 0 0 0 0 0 0 0 0 0 13.9168 -26.5024 0.0000 N 0 0 0 0 0 0 0 0 0 14.6299 -26.0864 0.0000 C 0 0 0 0 0 0 0 0 0 15.3445 -26.5007 0.0000 C 0 0 0 0 0 0 0 0 0 15.3319 -24.8495 0.0000 C 0 0 0 0 0 0 0 0 0 14.6223 -25.2673 0.0000 C 0 0 0 0 0 0 0 0 0 16.0538 -25.2588 0.0000 C 0 0 0 0 0 0 0 0 0 16.0566 -26.0811 0.0000 C 0 0 0 0 0 0 0 0 0 16.8395 -26.3327 0.0000 C 0 0 0 0 0 0 0 0 0 17.3207 -25.6657 0.0000 N 0 0 0 0 0 0 0 0 0 16.8350 -25.0021 0.0000 N 0 0 3 0 0 0 0 0 0 17.0875 -24.2160 0.0000 C 0 0 0 0 0 0 0 0 0 17.8945 -24.0416 0.0000 C 0 0 0 0 0 0 0 0 0 18.4439 -24.6550 0.0000 C 0 0 0 0 0 0 0 0 0 19.2502 -24.4811 0.0000 C 0 0 0 0 0 0 0 0 0 19.5033 -23.6943 0.0000 C 0 0 0 0 0 0 0 0 0 18.9440 -23.0813 0.0000 C 0 0 0 0 0 0 0 0 0 18.1397 -23.2584 0.0000 C 0 0 0 0 0 0 0 0 0 19.8044 -25.0931 0.0000 F 0 0 0 0 0 0 0 0 0 12.1702 -26.7024 0.0000 C 0 0 0 0 0 0 0 0 0 11.3629 -26.5295 0.0000 N 0 0 3 0 0 0 0 0 0 11.1116 -25.7441 0.0000 C 0 0 0 0 0 0 0 0 0 10.3082 -25.5701 0.0000 C 0 0 0 0 0 0 0 0 0 9.7514 -26.1801 0.0000 C 0 0 3 0 0 0 0 0 0 10.0038 -26.9673 0.0000 C 0 0 0 0 0 0 0 0 0 10.8129 -27.1443 0.0000 C 0 0 0 0 0 0 0 0 0 8.9448 -26.0042 0.0000 N 0 0 0 0 0 0 0 0 0 8.3891 -26.6149 0.0000 C 0 0 0 0 0 0 0 0 0 7.5825 -26.4389 0.0000 C 0 0 0 0 0 0 0 0 0 8.6401 -27.4013 0.0000 O 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 6 7 2 0 0 0 35 36 1 0 0 0 7 8 1 0 0 0 36 37 1 0 0 0 8 9 2 0 0 0 36 38 2 0 0 0 M END > 6.42021640338319 > 6.74472749489669 $$$$ 11280715202D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 4.6792 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.3875 -7.2917 0.0000 C 0 0 0 0 0 0 0 0 0 4.6792 -8.5375 0.0000 C 0 0 0 0 0 0 0 0 0 6.1042 -7.7042 0.0000 C 0 0 0 0 0 0 0 0 0 3.9625 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.3917 -8.9500 0.0000 N 0 0 0 0 0 0 0 0 0 3.9625 -8.9542 0.0000 C 0 0 0 0 0 0 0 0 0 5.3792 -6.4667 0.0000 N 0 0 0 0 0 0 0 0 0 6.8167 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 7.5292 -6.8667 0.0000 N 0 0 0 0 0 0 0 0 0 3.2500 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 -8.5417 0.0000 C 0 0 0 0 0 0 0 0 0 6.7917 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 6.0875 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 6.1042 -8.5292 0.0000 C 0 0 0 0 0 0 0 0 0 6.0917 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.5167 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 7.5167 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 6.7875 -3.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 6.8042 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 -7.3042 0.0000 O 0 0 0 0 0 0 0 0 0 2.5292 -8.9542 0.0000 O 0 0 0 0 0 0 0 0 0 8.2292 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 -7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 -8.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 6 2 0 0 0 16 8 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 13 1 0 0 0 20 16 2 0 0 0 21 11 1 0 0 0 22 12 1 0 0 0 23 17 1 0 0 0 24 21 1 0 0 0 25 22 1 0 0 0 7 12 1 0 0 0 15 4 1 0 0 0 17 13 1 0 0 0 M END > 5.83 > 5.82973828460504 $$$$ 02060813472D 1 1.00000 0.00000 0 36 41 0 1 0 999 V2000 12.3257 -24.7342 0.0000 C 0 0 0 0 0 0 0 0 0 12.3257 -23.4002 0.0000 C 0 0 0 0 0 0 0 0 0 11.8387 -24.0672 0.0000 C 0 0 0 0 0 0 0 0 0 12.0696 -22.6144 0.0000 C 0 0 0 0 0 0 0 0 0 13.1073 -23.6563 0.0000 C 0 0 0 0 0 0 0 0 0 13.1073 -24.4781 0.0000 N 0 0 3 0 0 0 0 0 0 13.8244 -24.8930 0.0000 N 0 0 0 0 0 0 0 0 0 14.5375 -24.4781 0.0000 C 0 0 0 0 0 0 0 0 0 14.5375 -23.6563 0.0000 N 0 0 0 0 0 0 0 0 0 13.8244 -23.2413 0.0000 C 0 0 0 0 0 0 0 0 0 13.8244 -22.4195 0.0000 N 0 0 0 0 0 0 0 0 0 14.5375 -22.0044 0.0000 C 0 0 0 0 0 0 0 0 0 15.2505 -22.4195 0.0000 C 0 0 0 0 0 0 0 0 0 15.2505 -20.7677 0.0000 C 0 0 0 0 0 0 0 0 0 14.5374 -21.1827 0.0000 C 0 0 0 0 0 0 0 0 0 15.9636 -21.1827 0.0000 C 0 0 0 0 0 0 0 0 0 15.9636 -22.0044 0.0000 C 0 0 0 0 0 0 0 0 0 16.7493 -22.2605 0.0000 C 0 0 0 0 0 0 0 0 0 17.2321 -21.5936 0.0000 N 0 0 0 0 0 0 0 0 0 16.7493 -20.9266 0.0000 N 0 0 3 0 0 0 0 0 0 17.0012 -20.1409 0.0000 C 0 0 0 0 0 0 0 0 0 17.8160 -20.0125 0.0000 C 0 0 0 0 0 0 0 0 0 18.3380 -20.6523 0.0000 C 0 0 0 0 0 0 0 0 0 19.1528 -20.5239 0.0000 C 0 0 0 0 0 0 0 0 0 19.4454 -19.7558 0.0000 C 0 0 0 0 0 0 0 0 0 18.9275 -19.1160 0.0000 C 0 0 0 0 0 0 0 0 0 18.1127 -19.2444 0.0000 C 0 0 0 0 0 0 0 0 0 19.6708 -21.1637 0.0000 F 0 0 0 0 0 0 0 0 0 11.2625 -22.4427 0.0000 N 0 0 3 0 0 0 0 0 0 10.7575 -23.0968 0.0000 C 0 0 0 0 0 0 0 0 0 9.9307 -23.1108 0.0000 C 0 0 1 0 0 0 0 0 0 11.0640 -21.6447 0.0000 C 0 0 0 0 0 0 0 0 0 9.4038 -22.4775 0.0000 C 0 0 0 0 0 0 0 0 0 10.3134 -21.2988 0.0000 C 0 0 0 0 0 0 0 0 0 9.5763 -21.6719 0.0000 N 0 0 0 0 0 0 0 0 0 9.5882 -23.8577 0.0000 O 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 30 31 1 0 0 0 5 2 2 0 0 0 29 32 1 0 0 0 2 3 1 0 0 0 31 33 1 0 0 0 3 1 2 0 0 0 32 34 1 0 0 0 2 4 1 0 0 0 33 35 1 0 0 0 34 35 1 0 0 0 5 6 1 0 0 0 31 36 1 6 0 0 M END > 6.69897000433602 > 7.11918640771921 $$$$ 11280715132D 1 1.00000 0.00000 0 29 31 0 0 0 999 V2000 1.0500 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 -1.3375 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0708 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5875 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 1.0417 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5500 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0.0125 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -2.2417 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0250 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 1.5750 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5083 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6333 -0.7375 0.0000 N 0 0 3 0 0 0 0 0 0 2.0875 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5500 -1.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0.0125 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1125 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1583 -0.4375 0.0000 C 0 0 3 0 0 0 0 0 0 -0.5083 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 -0.4292 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0667 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6333 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.5917 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1583 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6750 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 1 0 0 0 5 4 3 0 0 0 6 1 1 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 14 6 1 0 0 0 15 20 1 0 0 0 16 14 2 0 0 0 17 7 2 0 0 0 18 8 2 0 0 0 19 16 1 0 0 0 20 5 1 0 0 0 21 15 1 0 0 0 22 13 2 0 0 0 23 19 1 0 0 0 24 25 2 0 0 0 25 14 1 0 0 0 26 15 1 0 0 0 27 24 1 0 0 0 28 21 1 0 0 0 29 21 1 0 0 0 10 8 1 0 0 0 22 18 1 0 0 0 27 19 2 0 0 0 M END > 7.07058107428571 > 6.94692155651658 $$$$ 11280715422D 1 1.00000 0.00000 0 42 46 0 0 0 999 V2000 -0.1125 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1125 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1750 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7625 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4083 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 -1.6792 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7625 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0583 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 1.8167 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4083 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6958 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4542 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2708 -0.5667 0.0000 N 0 0 3 0 0 0 0 0 0 1.1792 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 2.4542 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3458 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9875 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6958 -1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 1.8000 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 0.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.1625 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6333 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0583 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 4.4167 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0583 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4417 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0625 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6958 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.2667 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 29 1 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 25 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 14 2 0 0 0 25 27 2 0 0 0 26 15 1 0 0 0 27 19 1 0 0 0 28 23 1 0 0 0 29 22 1 0 0 0 30 12 1 0 0 0 31 28 1 0 0 0 32 17 1 0 0 0 33 17 1 0 0 0 34 30 1 0 0 0 35 31 2 0 0 0 36 31 1 0 0 0 37 32 1 0 0 0 38 33 1 0 0 0 39 34 1 0 0 0 40 35 1 0 0 0 41 36 2 0 0 0 42 41 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 20 15 2 0 0 0 38 37 1 0 0 0 42 40 2 0 0 0 M END > 7.10790539730952 > 7.22914798835786 $$$$ CDK 6/4/10,11:42 28 30 0 0 0 0 0 0 0 0999 V2000 4.5777 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -5.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -6.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0078 -5.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 -4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -4.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -3.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 -4.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 -4.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1468 -4.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4370 -5.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 -6.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1545 -6.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8697 -7.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5836 -6.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5778 -6.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8620 -5.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8628 -4.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1437 -3.5633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5758 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0002 -4.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9975 -3.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2765 -3.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5670 -3.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3001 -7.2669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 -4.4001 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 -6.8777 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 3 28 1 0 0 0 0 M END > 5.75448733218585 > 5.17198493577602 $$$$ CDK 9/16/09,9:58 40 44 0 0 0 0 0 0 0 0999 V2000 3.0953 -23.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -24.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -24.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 -22.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -23.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 -23.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -24.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 -24.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -23.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 -22.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 -22.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9590 -23.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7833 -23.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 -22.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7753 -21.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9524 -21.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -24.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 -25.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -26.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -26.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -25.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -25.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -26.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -26.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -26.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 -25.7616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 -25.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -25.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 -25.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -25.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -25.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2167 -25.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -25.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -25.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 -25.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -25.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9333 -24.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 -24.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6311 -25.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1831 -20.8979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 5 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 4 1 1 0 0 0 0 22 21 2 0 0 0 0 21 18 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 2 3 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 27 17 1 0 0 0 0 12 13 1 0 0 0 0 18 28 1 0 0 0 0 3 7 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 1 0 0 0 0 1 2 2 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 6 4 2 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 33 34 1 0 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 5 6 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 2 17 1 0 0 0 0 32 37 1 0 0 0 0 7 8 1 0 0 0 0 32 38 2 0 0 0 0 8 9 2 0 0 0 0 32 39 2 0 0 0 0 18 19 2 0 0 0 0 15 40 1 0 0 0 0 M END > 7.62 > 7.72124639904717 $$$$ 11280715482D 1 1.00000 0.00000 0 38 42 0 0 0 999 V2000 5.0042 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 4.2917 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 -2.0250 0.0000 N 0 0 0 0 0 0 0 0 0 5.7167 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 5.7167 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 4.2917 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.5750 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 2.8625 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 6.4292 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 2.8625 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 6.4292 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 5.7167 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 6.4417 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 7.1625 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 7.1417 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 7.1417 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 3.5750 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.1500 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7167 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4458 -4.1042 0.0000 N 0 0 3 0 0 0 0 0 0 -2.8875 -3.2875 0.0000 O 0 0 0 0 0 0 0 0 0 5.0000 -0.3667 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.8667 -0.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7125 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 7.8667 -2.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0.7125 -2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7208 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0083 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1583 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4458 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1583 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8833 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 7.8625 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 23 2 0 0 0 9 7 1 0 0 0 10 4 2 0 0 0 11 9 1 0 0 0 12 13 2 0 0 0 13 4 1 0 0 0 14 5 1 0 0 0 15 14 3 0 0 0 16 12 1 0 0 0 17 10 1 0 0 0 18 6 2 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 9 2 0 0 0 22 11 2 0 0 0 23 5 1 0 0 0 24 31 1 0 0 0 25 35 1 0 0 0 26 13 1 0 0 0 27 16 1 0 0 0 28 19 1 0 0 0 29 17 1 0 0 0 30 20 1 0 0 0 31 32 1 0 0 0 32 28 1 0 0 0 33 24 1 0 0 0 34 24 1 0 0 0 35 34 1 0 0 0 36 33 1 0 0 0 37 29 1 0 0 0 38 30 1 0 0 0 6 8 1 0 0 0 11 18 1 0 0 0 17 16 2 0 0 0 22 19 1 0 0 0 36 25 1 0 0 0 M END > 5.56863623584101 > 5.60205999132796 $$$$ CDK 9/16/09,9:50 34 37 0 0 0 0 0 0 0 0999 V2000 -2.9598 -7.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 -8.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 -9.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 -8.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -7.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -7.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -7.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 -6.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -9.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -6.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -6.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -5.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 -5.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 -5.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 -6.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 -6.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1009 -6.7117 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 -5.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 -4.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8303 -3.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8364 -2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5566 -2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2679 -3.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2658 -3.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5484 -4.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -7.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -7.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -7.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -7.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 -7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -6.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 -6.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -6.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 6 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 7 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 1 2 2 0 0 0 0 27 28 1 0 0 0 0 13 14 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 6.82390874094432 > 5.8153085691824 $$$$ CDK 6/4/10,11:42 16 17 0 0 0 0 0 0 0 0999 V2000 -3.7639 -5.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 -6.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 -6.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -6.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 -5.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 -5.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -6.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -6.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 -6.8652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -6.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -6.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 -5.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -5.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -4.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -5.2168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 M END > 5.3269790928711 > 5.15926676538819 $$$$ CDK 6/4/10,11:42 23 24 0 0 0 0 0 0 0 0999 V2000 9.2278 -14.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8418 -15.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2809 -16.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1100 -16.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -15.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0481 -14.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3179 -15.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6980 -14.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5222 -14.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2539 -14.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9634 -15.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7868 -15.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1677 -14.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7191 -13.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8972 -14.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9918 -14.6447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4369 -15.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2610 -15.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6401 -14.5686 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.3710 -13.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1951 -13.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5743 -13.1412 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0174 -15.6645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 16 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 2 23 1 0 0 0 0 M END > 5.82681373158773 > 5.47755576649368 $$$$ SciTegic03161210572D 38 42 0 0 0 0 999 V2000 14.6046 -9.1381 0.0000 C 0 0 15.0144 -9.8568 0.0000 C 0 0 15.8399 -9.8603 0.0000 C 0 0 16.2566 -9.1457 0.0000 C 0 0 15.8417 -8.4262 0.0000 C 0 0 15.0176 -8.4263 0.0000 C 0 0 16.2494 -10.5765 0.0000 Cl 0 0 17.0815 -9.1477 0.0000 O 0 0 17.4958 -8.4343 0.0000 C 0 0 18.3208 -8.4363 0.0000 C 0 0 13.7796 -9.1350 0.0000 N 0 0 13.3644 -9.8479 0.0000 C 0 0 12.5404 -9.8401 0.0000 C 0 0 12.1253 -10.5521 0.0000 C 0 0 12.5352 -11.2691 0.0000 N 0 0 13.3645 -11.2696 0.0000 C 0 0 13.7758 -10.5569 0.0000 N 0 0 18.7282 -9.1515 0.0000 C 0 0 19.5525 -9.1538 0.0000 C 0 0 19.9675 -8.4398 0.0000 C 0 0 19.5524 -7.7220 0.0000 C 0 0 18.7295 -7.7232 0.0000 C 0 0 11.3003 -10.5486 0.0000 C 0 0 12.1328 -9.1228 0.0000 C 0 0 11.7231 -8.4061 0.0000 C 0 0 19.9629 -9.8695 0.0000 F 0 0 11.3136 -7.6899 0.0000 C 0 0 11.7319 -6.9802 0.0000 C 0 0 11.3231 -6.2645 0.0000 C 0 0 10.4972 -6.2605 0.0000 C 0 0 10.0818 -6.9783 0.0000 C 0 0 10.4930 -7.6911 0.0000 C 0 0 10.0868 -5.5449 0.0000 C 0 0 9.2618 -5.5425 0.0000 N 0 0 8.7804 -4.8773 0.0000 C 0 0 7.9950 -5.1299 0.0000 C 0 0 7.9926 -5.9550 0.0000 C 0 0 8.7765 -6.2121 0.0000 C 0 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 1 2 2 0 27 28 2 0 13 14 1 0 28 29 1 0 3 7 1 0 29 30 2 0 14 15 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 15 16 1 0 30 33 1 0 4 8 1 0 33 34 1 0 34 35 1 0 16 17 2 0 17 12 1 0 10 18 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 34 1 0 M END > 8.04575749056067 > 7.38721614328026 $$$$ SciTegic03291108532D 3 0 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cd 0 2 1.0018 0.0000 0.0000 Cl 0 5 0.0000 -1.6500 0.0000 Cl 0 5 M CHG 3 1 2 2 -1 3 -1 M END > 6.31336373073771 > 5.87484417041947 $$$$ SciTegic03161210572D 32 35 0 0 0 0 999 V2000 -0.6162 -0.5964 0.0000 C 0 0 -0.2064 -1.3151 0.0000 C 0 0 0.6191 -1.3186 0.0000 C 0 0 1.0357 -0.6041 0.0000 C 0 0 0.6209 0.1154 0.0000 C 0 0 -0.2033 0.1153 0.0000 C 0 0 1.0285 -2.0348 0.0000 Cl 0 0 1.8607 -0.6061 0.0000 O 0 0 2.2750 0.1074 0.0000 C 0 0 3.1000 0.1054 0.0000 C 0 0 -1.4412 -0.5933 0.0000 N 0 0 -1.8564 -1.3062 0.0000 C 0 0 -2.6804 -1.2984 0.0000 C 0 0 -3.0955 -2.0105 0.0000 C 0 0 -2.6856 -2.7275 0.0000 N 0 0 -1.8564 -2.7279 0.0000 C 0 0 -1.4450 -2.0153 0.0000 N 0 0 3.5074 -0.6098 0.0000 C 0 0 4.3316 -0.6122 0.0000 C 0 0 4.7467 0.1018 0.0000 C 0 0 4.3315 0.8197 0.0000 C 0 0 3.5086 0.8185 0.0000 C 0 0 -3.9205 -2.0070 0.0000 C 0 0 -3.0880 -0.5811 0.0000 C 0 0 -3.4978 0.1356 0.0000 C 0 0 4.7421 -1.3279 0.0000 F 0 0 -3.9072 0.8518 0.0000 C 0 0 -3.4890 1.5615 0.0000 C 0 0 -3.8977 2.2772 0.0000 C 0 0 -4.7236 2.2811 0.0000 C 0 0 -5.1390 1.5634 0.0000 C 0 0 -4.7278 0.8506 0.0000 C 0 0 15 16 1 0 4 8 1 0 16 17 2 0 17 12 1 0 10 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 1 2 2 0 27 28 2 0 13 14 1 0 28 29 1 0 3 7 1 0 29 30 2 0 14 15 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 M END > 6.18708664335714 > 6.1249387366083 $$$$ 11280715042D 1 1.00000 0.00000 0 26 27 0 0 0 999 V2000 -1.4375 2.3000 0.0000 N 0 3 0 0 0 0 0 0 0 -0.7208 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4375 3.1250 0.0000 O 0 5 0 0 0 0 0 0 0 -0.7208 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 2.8500 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 5.7042 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1500 1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 2.1292 -0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 6.4250 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 5.7042 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 2.8500 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0083 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 6.4250 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0083 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 3.5667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 4.2792 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 5.7042 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 7.1375 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 7.1417 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7125 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 6.4250 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 8 1 0 0 0 6 19 1 0 0 0 7 1 2 0 0 0 8 13 1 0 0 0 9 6 1 0 0 0 10 6 2 0 0 0 11 5 2 0 0 0 12 4 1 0 0 0 13 17 1 0 0 0 14 9 1 0 0 0 15 12 2 0 0 0 16 12 1 0 0 0 17 16 2 0 0 0 18 15 1 0 0 0 19 21 1 0 0 0 20 5 1 0 0 0 21 20 1 0 0 0 22 14 2 0 0 0 23 14 1 0 0 0 24 23 2 0 0 0 25 22 1 0 0 0 26 24 1 0 0 0 18 13 2 0 0 0 25 26 2 0 0 0 M CHG 2 1 1 3 -1 M END > 6.3767507096021 > 6.3767507096021 $$$$ 05080814032D 1 1.00000 0.00000 0 37 42 0 1 0 999 V2000 10.7959 -3.2080 0.0000 C 0 0 0 0 0 0 0 0 0 10.7336 -1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 10.2796 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 11.5306 -2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 11.5678 -2.9174 0.0000 N 0 0 3 0 0 0 0 0 0 12.3012 -3.2968 0.0000 N 0 0 0 0 0 0 0 0 0 12.9978 -2.8506 0.0000 C 0 0 0 0 0 0 0 0 0 12.9565 -2.0210 0.0000 N 0 0 0 0 0 0 0 0 0 12.2227 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 10.4423 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 12.1820 -0.8214 0.0000 N 0 0 0 0 0 0 0 0 0 9.6282 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 9.1053 -1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 8.2912 -1.4711 0.0000 C 0 0 1 0 0 0 0 0 0 8.0031 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 7.1929 -0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 6.6665 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 6.9564 -1.9760 0.0000 N 0 0 0 0 0 0 0 0 0 7.7725 -2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 12.8754 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 13.6063 -0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 13.5199 0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 12.8302 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 14.2588 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 14.3032 -0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 15.0976 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 15.5443 0.1759 0.0000 N 0 0 0 0 0 0 0 0 0 15.0259 0.8139 0.0000 N 0 0 3 0 0 0 0 0 0 15.2382 1.6111 0.0000 C 0 0 2 0 0 0 0 0 0 16.0347 1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 16.6145 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 17.4104 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 17.6233 2.2533 0.0000 C 0 0 0 0 0 0 0 0 0 17.0341 2.8369 0.0000 C 0 0 0 0 0 0 0 0 0 16.2405 2.6195 0.0000 C 0 0 0 0 0 0 0 0 0 14.6538 2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 17.9944 0.8726 0.0000 F 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 9 4 1 0 0 0 11 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 2 10 1 0 0 0 24 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 23 20 1 0 0 0 24 25 2 0 0 0 9 11 1 0 0 0 4 2 2 0 0 0 10 12 1 0 0 0 5 6 1 0 0 0 12 13 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 24 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 14 13 1 6 0 0 29 30 1 0 0 0 14 15 1 0 0 0 30 31 2 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 3 1 2 0 0 0 32 33 2 0 0 0 7 8 1 0 0 0 33 34 1 0 0 0 1 5 1 0 0 0 34 35 2 0 0 0 35 30 1 0 0 0 8 9 2 0 0 0 29 36 1 1 0 0 14 19 1 0 0 0 32 37 1 0 0 0 M END > 6.39794000867204 > 6.29242982390206 $$$$ CDK 6/4/10,11:42 27 29 0 0 0 0 0 0 0 0999 V2000 -4.5306 -9.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 -10.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 -10.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 -10.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -9.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 -9.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 -8.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -9.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -9.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -9.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -10.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -10.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -11.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -12.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -11.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -10.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -10.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -9.5731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 -8.3383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -9.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -9.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 -9.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -8.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -7.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 -8.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -12.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 -9.1751 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 M END > 7.09691001300806 > 6.45593195564972 $$$$ SciTegic01161211252D 45 51 0 0 0 0 999 V2000 6.4424 -2.7871 0.0000 N 0 0 5.7150 -2.3970 0.0000 C 0 0 5.0137 -2.8319 0.0000 O 0 0 5.6892 -1.5722 0.0000 C 0 0 6.3906 -1.1373 0.0000 C 0 0 7.1166 -1.5283 0.0000 C 0 0 7.8174 -1.0942 0.0000 C 0 0 7.7920 -0.2684 0.0000 C 0 0 7.0596 0.1213 0.0000 C 0 0 6.3617 -0.3151 0.0000 C 0 0 5.6970 -3.9658 0.0000 C 0 0 5.6709 -4.7930 0.0000 C 0 0 6.3733 -5.2273 0.0000 C 0 0 7.1021 -4.8356 0.0000 C 0 0 7.1243 -4.0050 0.0000 C 0 0 6.4212 -3.5744 0.0000 C 0 0 7.8054 -5.2659 0.0000 C 0 0 7.8240 -6.0918 0.0000 C 0 0 8.5840 -4.9930 0.0000 N 0 0 9.0846 -5.6491 0.0000 C 0 0 8.6174 -6.3273 0.0000 N 0 0 9.1180 -6.9813 0.0000 C 0 0 9.8947 -6.7073 0.0000 C 0 0 9.8740 -5.8839 0.0000 S 0 0 7.1184 -6.5168 0.0000 C 0 0 6.3961 -6.1152 0.0000 C 0 0 5.6892 -6.5396 0.0000 C 0 0 7.1342 -7.3386 0.0000 N 0 0 6.4303 -7.7655 0.0000 C 0 0 5.6995 -7.3665 0.0000 N 0 0 6.4493 -8.5902 0.0000 N 0 0 5.7420 -9.0158 0.0000 C 0 0 5.0248 -8.6134 0.0000 C 0 0 4.3180 -9.0381 0.0000 C 0 0 5.7632 -9.8367 0.0000 C 0 0 5.0619 -10.2647 0.0000 C 0 0 4.3367 -9.8631 0.0000 C 0 0 3.6326 -10.2953 0.0000 N 0 0 2.9098 -9.8950 0.0000 C 0 0 2.2057 -10.3185 0.0000 C 0 0 2.2182 -11.1441 0.0000 N 0 0 2.9409 -11.5443 0.0000 C 0 0 3.6513 -11.1190 0.0000 C 0 0 1.5103 -11.5684 0.0000 C 0 0 0.7888 -11.1677 0.0000 C 0 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 1 2 1 0 20 21 1 0 14 15 1 0 12 13 1 0 29 31 1 0 15 16 2 0 31 32 1 0 16 11 1 0 32 33 2 0 17 18 2 0 33 34 1 0 34 37 2 0 21 22 1 0 36 35 2 0 35 32 1 0 22 23 2 0 23 24 1 0 24 20 1 0 11 12 2 0 13 14 2 0 25 26 2 0 36 37 1 0 26 27 1 0 27 30 2 0 38 39 1 0 18 21 1 0 29 28 2 0 28 25 1 0 18 25 1 0 29 30 1 0 20 19 2 0 38 43 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 37 38 1 0 19 17 1 0 41 44 1 0 14 17 1 0 44 45 1 0 16 1 1 0 M END > 6.45593195564972 > 6.76955107862173 $$$$ SciTegic07091215302D 32 34 0 0 0 0 999 V2000 4.5964 -17.5902 0.0000 O 0 0 5.3109 -17.1777 0.0000 N 0 0 6.0254 -17.5902 0.0000 C 0 0 6.7398 -17.1777 0.0000 C 0 0 7.4543 -17.5902 0.0000 C 0 0 8.1688 -17.1777 0.0000 C 0 0 8.8833 -17.5902 0.0000 C 0 0 9.5977 -17.1777 0.0000 C 0 0 10.3122 -17.5902 0.0000 C 0 0 11.0267 -17.1777 0.0000 O 0 0 11.7411 -17.5902 0.0000 C 0 0 6.0254 -18.4152 0.0000 O 0 0 11.7411 -18.4152 0.0000 C 0 0 12.4556 -18.8277 0.0000 C 0 0 13.1701 -18.4152 0.0000 C 0 0 13.1701 -17.5902 0.0000 C 0 0 12.4556 -17.1777 0.0000 C 0 0 13.8846 -18.8277 0.0000 N 0 0 14.5990 -18.4152 0.0000 C 0 0 14.5991 -17.5901 0.0000 N 0 0 13.8846 -17.1776 0.0000 C 0 0 13.8846 -16.3526 0.0000 N 0 0 14.5990 -15.9401 0.0000 C 0 0 2 0 0 0 14.5990 -15.1151 0.0000 C 0 0 15.3135 -16.3526 0.0000 C 0 0 15.3135 -17.1776 0.0000 C 0 0 16.0280 -17.5901 0.0000 C 0 0 16.7425 -17.1776 0.0000 C 0 0 16.7425 -16.3526 0.0000 C 0 0 16.0280 -15.9401 0.0000 C 0 0 11.0266 -18.8277 0.0000 O 0 0 11.0266 -19.6527 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 3 12 2 0 11 13 2 0 11 17 1 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 15 16 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 13 31 1 0 31 32 1 0 M END > 7.89279003035213 > 7.55595520408192 $$$$ CDK 6/4/10,11:42 18 19 0 0 0 0 0 0 0 0999 V2000 3.6815 -9.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -10.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -11.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 -10.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -9.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 -9.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 -11.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 -10.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2554 -11.0432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9692 -10.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7482 -10.8897 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2363 -10.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7546 -9.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9690 -9.8061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0133 -8.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 -9.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -11.0465 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -8.5696 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 5 16 1 0 0 0 0 7 8 2 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > 5.83564714421556 > 5.34582345812204 $$$$ SciTegic01091215432D 21 22 0 0 0 0 999 V2000 -0.4934 -0.2019 0.0000 C 0 0 -1.2078 0.2106 0.0000 C 0 0 -0.4934 -1.0269 0.0000 O 0 0 0.2211 0.2106 0.0000 N 0 0 0.9356 -0.2019 0.0000 S 0 0 1.6526 0.2063 0.0000 C 0 0 1.6576 1.0312 0.0000 C 0 0 2.3746 1.4394 0.0000 C 0 0 3.0815 0.1975 0.0000 C 0 0 2.3645 -0.2106 0.0000 C 0 0 -1.9223 -0.2019 0.0000 C 0 0 -2.6368 0.2106 0.0000 C 0 0 -3.3513 -0.2019 0.0000 C 0 0 -3.3513 -1.0269 0.0000 C 0 0 -2.6368 -1.4394 0.0000 C 0 0 -1.9223 -1.0269 0.0000 C 0 0 -4.0657 -1.4394 0.0000 F 0 0 1.2209 -0.9759 0.0000 O 0 0 0.5900 -0.9510 0.0000 O 0 0 3.0865 1.0225 0.0000 C 0 0 3.8010 1.4350 0.0000 Cl 0 0 1 2 1 0 1 3 2 0 1 4 1 0 6 7 1 0 7 8 2 0 8 20 1 0 20 9 2 0 9 10 1 0 6 10 2 0 5 6 1 0 4 5 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 2 0 14 17 1 0 2 11 1 0 5 18 2 0 5 19 2 0 20 21 1 0 M END > 5.22694530663574 > 5.12147820449879 $$$$ 05080814032D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 -2.7753 -27.3622 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8377 -26.0264 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2916 -26.7170 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0406 -26.2449 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0034 -27.0716 0.0000 N 0 0 3 0 0 0 0 0 0 -1.2701 -27.4510 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5734 -27.0047 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6147 -26.1751 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3485 -25.7995 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1289 -25.2545 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3892 -24.9755 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6959 -24.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0.0388 -24.9093 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0476 -23.2616 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7373 -23.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0.6930 -23.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0.7284 -24.4601 0.0000 C 0 0 0 0 0 0 0 0 0 1.5207 -24.6802 0.0000 C 0 0 0 0 0 0 0 0 0 1.9749 -23.9948 0.0000 N 0 0 0 0 0 0 0 0 0 1.4633 -23.3511 0.0000 N 0 0 3 0 0 0 0 0 0 1.6842 -22.5562 0.0000 C 0 0 0 0 0 0 0 0 0 2.4830 -22.3500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0594 -22.9396 0.0000 C 0 0 0 0 0 0 0 0 0 3.8576 -22.7340 0.0000 C 0 0 0 0 0 0 0 0 0 4.0791 -21.9384 0.0000 C 0 0 0 0 0 0 0 0 0 3.4962 -21.3484 0.0000 C 0 0 0 0 0 0 0 0 0 2.7003 -21.5572 0.0000 C 0 0 0 0 0 0 0 0 0 4.4353 -23.3230 0.0000 F 0 0 0 0 0 0 0 0 0 -3.9431 -25.1208 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4659 -25.7590 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2800 -25.6253 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8028 -26.2634 0.0000 O 0 0 0 0 0 0 0 0 0 -5.5713 -24.8535 0.0000 O 0 0 0 0 0 0 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 6 7 2 0 0 0 31 32 2 0 0 0 14 15 2 0 0 0 31 33 1 0 0 0 M END > 7.52287874528034 > 7.74472749489669 $$$$ CDK 9/16/09,9:45 28 30 0 0 0 0 0 0 0 0999 V2000 2.5474 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -3.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 -3.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -2.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 -3.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -3.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 -2.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 -2.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -1.2274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 -2.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -3.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -2.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -1.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -1.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -1.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5365 -1.2181 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 7 8 2 0 0 0 0 15 16 1 0 0 0 0 5 4 2 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 8 9 1 0 0 0 0 1 18 1 0 0 0 0 4 1 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 19 20 2 0 0 0 0 10 11 1 0 0 0 0 19 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 3 0 0 0 0 22 23 1 0 0 0 0 5 6 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 3 6 2 0 0 0 0 25 26 1 0 0 0 0 12 13 2 0 0 0 0 26 27 1 0 0 0 0 6 7 1 0 0 0 0 14 28 1 0 0 0 0 M END > 7.22914798835786 > 8.04575749056067 $$$$ SciTegic01161211253D 26 28 0 0 0 0 999 V2000 -1.6983 -0.8678 0.0000 C 0 0 -1.3019 -1.5937 0.0000 C 0 0 -0.4715 -1.6104 0.0000 C 0 0 -0.0457 -0.9048 0.0000 C 0 0 -1.2688 -0.1629 0.0000 C 0 0 -0.4437 -0.1860 0.0000 C 0 0 -0.0129 0.5159 0.0000 C 0 0 -0.4061 1.2414 0.0000 C 0 0 -1.2345 1.2606 0.0000 C 0 0 -1.6615 0.5580 0.0000 C 0 0 0.8118 0.4937 0.0000 C 0 0 1.2433 1.1969 0.0000 C 0 0 2.0680 1.1747 0.0000 C 0 0 2.4612 0.4494 0.0000 O 0 0 2.4996 1.8778 0.0000 O 0 0 3.3243 1.8557 0.0000 C 0 0 3.7174 1.1304 0.0000 C 0 0 4.5421 1.1082 0.0000 N 0 0 5.0091 0.4285 0.0000 C 0 0 5.8003 0.6623 0.0000 C 0 0 5.8224 1.4870 0.0000 N 0 0 5.0449 1.7629 0.0000 C 0 0 4.7333 -0.3491 0.0000 N 0 3 3.9252 -0.5040 0.0000 O 0 5 5.2720 -0.9816 0.0000 O 0 0 4.8111 2.5541 0.0000 C 0 0 5 6 1 0 12 13 1 0 2 3 1 0 13 14 2 0 6 7 2 0 13 15 1 0 15 16 1 0 7 8 1 0 16 17 1 0 3 4 2 0 17 18 1 0 21 22 2 0 8 9 2 0 19 20 2 0 4 6 1 0 9 10 1 0 10 5 2 0 18 19 1 0 20 21 1 0 22 18 1 0 1 2 2 0 19 23 1 0 7 11 1 0 5 1 1 0 23 24 1 0 23 25 2 0 11 12 2 0 22 26 1 0 M CHG 2 23 1 24 -1 M END > 5.41116827440579 > 5.29843201494407 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.5833 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.0667 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7250 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2375 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2375 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.0667 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5375 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 1.3792 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1958 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 1.3625 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.7292 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5000 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1958 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 1.3542 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 0.6458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7042 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7958 -0.6542 0.0000 N 0 0 3 0 0 0 0 0 0 4.5542 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5458 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 4.0000 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 -5.1458 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 5.4167 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4417 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7958 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5458 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1958 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 26 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 22 1 0 0 0 28 34 1 0 0 0 29 32 2 0 0 0 30 29 1 0 0 0 31 12 1 0 0 0 32 27 1 0 0 0 33 30 1 0 0 0 34 21 1 0 0 0 35 37 2 0 0 0 36 35 1 0 0 0 37 32 1 0 0 0 38 28 1 0 0 0 39 28 1 0 0 0 40 31 1 0 0 0 41 40 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 36 30 2 0 0 0 M END > 7.46852108295774 > 7.48148606012211 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 -3.7806 -14.1666 0.0000 C 0 0 -3.7818 -14.9940 0.0000 C 0 0 -3.0669 -15.4069 0.0000 C 0 0 -2.3505 -14.9935 0.0000 C 0 0 -2.3534 -14.1630 0.0000 C 0 0 -3.0687 -13.7539 0.0000 C 0 0 -1.6389 -15.4075 0.0000 C 0 0 -1.6667 -16.2324 0.0000 N 0 0 -0.8909 -16.5132 0.0000 N 0 0 -0.3842 -15.8621 0.0000 C 0 0 -0.8468 -15.1791 0.0000 C 0 0 0.4394 -15.8878 0.0000 C 0 0 0.8274 -16.6171 0.0000 C 0 0 1.6512 -16.6446 0.0000 C 0 0 2.0879 -15.9437 0.0000 C 0 0 1.6948 -15.2134 0.0000 C 0 0 0.8723 -15.1895 0.0000 C 0 0 -0.6669 -17.3073 0.0000 C 0 0 -1.1736 -17.9583 0.0000 N 0 0 -0.7110 -18.6415 0.0000 C 0 0 0.0817 -18.4126 0.0000 C 0 0 0.1089 -17.5881 0.0000 S 0 0 -0.9918 -19.4172 0.0000 O 0 0 -4.4952 -13.7543 0.0000 O 0 0 -5.2095 -14.1670 0.0000 C 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 24 25 1 0 M END > 5.6252516539899 > 5.38510278396687 $$$$ 11280715422D 1 1.00000 0.00000 0 43 46 0 0 0 999 V2000 -0.0083 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0.6625 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0083 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 1.3375 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -1.6417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6833 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 0.6958 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0375 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 2.0042 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.6875 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7083 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6750 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3417 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6750 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3833 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0583 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 2.1208 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7083 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 1.9917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 0.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3250 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 3.9917 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4083 -0.4792 0.0000 N 0 0 3 0 0 0 0 0 0 -2.0375 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 4.7292 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7333 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0750 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4083 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0750 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0375 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0750 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 4.8792 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4083 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7083 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 6.0375 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 5.6125 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 6.2000 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 26 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 22 1 0 0 0 28 31 1 0 0 0 29 12 1 0 0 0 30 27 1 0 0 0 31 21 1 0 0 0 32 36 1 0 0 0 33 28 1 0 0 0 34 28 1 0 0 0 35 29 1 0 0 0 36 33 1 0 0 0 37 30 2 0 0 0 38 30 1 0 0 0 39 32 1 0 0 0 40 35 1 0 0 0 41 37 1 0 0 0 42 38 2 0 0 0 43 42 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 43 41 2 0 0 0 M END > 7.16749108729376 > 6.73754891026957 $$$$ 11280715422D 1 1.00000 0.00000 0 45 49 0 0 0 999 V2000 0.2000 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0.2000 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4708 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1375 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4708 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 0.5375 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8000 -0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 2.1917 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1375 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 0.1625 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4583 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7833 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1208 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1583 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4458 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -1.2792 0.0000 N 0 0 3 0 0 0 0 0 0 3.5667 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4583 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 2.1750 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 3.5125 0.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5167 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 4.8667 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7708 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9583 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6458 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 5.4375 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 5.0167 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4625 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6625 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9583 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 6.1625 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 6.3167 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 14 1 0 0 0 18 21 2 0 0 0 19 23 2 0 0 0 20 7 2 0 0 0 21 9 1 0 0 0 22 27 1 0 0 0 23 15 1 0 0 0 24 19 1 0 0 0 25 22 1 0 0 0 26 14 2 0 0 0 27 29 2 0 0 0 28 16 1 0 0 0 29 21 1 0 0 0 30 25 1 0 0 0 31 12 1 0 0 0 32 30 1 0 0 0 33 19 1 0 0 0 34 24 1 0 0 0 35 24 1 0 0 0 36 23 1 0 0 0 37 31 1 0 0 0 38 32 2 0 0 0 39 32 1 0 0 0 40 37 1 0 0 0 41 42 1 0 0 0 42 36 2 0 0 0 43 38 1 0 0 0 44 39 2 0 0 0 45 44 1 0 0 0 12 8 1 0 0 0 20 4 1 0 0 0 22 16 2 0 0 0 41 33 2 0 0 0 45 43 2 0 0 0 M END > 5.80437705641306 > 5.85667287000795 $$$$ 11280715422D 1 1.00000 0.00000 0 40 43 0 0 0 999 V2000 -0.4458 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.2250 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1208 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4750 -0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 1.5750 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1458 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 1.9583 0.0000 N 0 0 0 0 0 0 0 0 0 2.2375 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8208 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4958 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 1.5542 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2.9125 0.5458 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.5542 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -0.6417 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4750 -1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 4.2875 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1708 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5167 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4750 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 5.1750 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 17 7 2 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 20 9 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 14 2 0 0 0 24 27 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 20 1 0 0 0 28 31 1 0 0 0 29 12 1 0 0 0 30 26 1 0 0 0 31 22 1 0 0 0 32 28 1 0 0 0 33 28 1 0 0 0 34 29 1 0 0 0 35 30 2 0 0 0 36 30 1 0 0 0 37 34 1 0 0 0 38 35 1 0 0 0 39 36 2 0 0 0 40 39 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 40 38 2 0 0 0 M END > 7.34678748622466 > 6.98716277529483 $$$$ 05080814032D 1 1.00000 0.00000 0 27 31 0 0 0 999 V2000 -5.5070 -10.0466 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5694 -8.7107 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0234 -9.4013 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7723 -8.9293 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7351 -9.7560 0.0000 N 0 0 3 0 0 0 0 0 0 -4.0018 -10.1354 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3051 -9.6892 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3465 -8.8594 0.0000 N 0 0 0 0 0 0 0 0 0 -4.0802 -8.4839 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8607 -7.9388 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1209 -7.6599 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4277 -7.2126 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6930 -7.5937 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7793 -5.9458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4691 -6.3946 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0387 -6.3229 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0032 -7.1444 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2109 -7.3646 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7567 -6.6791 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2683 -6.0354 0.0000 N 0 0 3 0 0 0 0 0 0 -1.0474 -5.2405 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2486 -5.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0.3278 -5.6240 0.0000 N 0 0 0 0 0 0 0 0 0 1.1260 -5.4183 0.0000 C 0 0 0 0 0 0 0 0 0 1.3475 -4.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0.7646 -4.0328 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0314 -4.2415 0.0000 C 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 2 3 1 0 0 0 16 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 M END > 6.69897000433602 > 6.50863830616573 $$$$ 11280714592D 1 1.00000 0.00000 0 29 32 0 0 0 999 V2000 2.7542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7542 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0.1625 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7500 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 3.2667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 -3.6792 0.0000 O 0 0 0 0 0 0 0 0 0 4.8375 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 3.2792 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8750 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 5.8667 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 6.3917 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.8667 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 6.3917 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 9 1 0 0 0 6 2 2 0 0 0 7 2 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 3 1 0 0 0 11 7 2 0 0 0 12 5 1 0 0 0 13 5 2 0 0 0 14 18 1 0 0 0 15 4 1 0 0 0 16 6 1 0 0 0 17 12 2 0 0 0 18 23 2 0 0 0 19 11 1 0 0 0 20 14 1 0 0 0 21 15 1 0 0 0 22 15 2 0 0 0 23 22 1 0 0 0 24 21 2 0 0 0 25 20 2 0 0 0 26 20 1 0 0 0 27 26 2 0 0 0 28 25 1 0 0 0 29 27 1 0 0 0 8 6 1 0 0 0 24 18 1 0 0 0 19 16 2 0 0 0 29 28 2 0 0 0 M END > 8.31875876262441 > 8.06550154875643 $$$$ SciTegic 2D 43 47 0 0 0 0 999 V2000 3.4880 -4.7776 0.0000 C 0 0 3.9005 -4.0631 0.0000 S 0 0 4.6149 -4.4756 0.0000 O 0 0 3.1860 -3.6506 0.0000 O 0 0 4.3130 -3.3487 0.0000 C 0 0 5.1380 -3.3487 0.0000 C 0 0 5.5505 -2.6342 0.0000 N 0 0 6.3755 -2.6342 0.0000 C 0 0 6.7880 -3.3487 0.0000 C 0 0 7.2005 -4.0631 0.0000 N 0 0 5.1380 -1.9197 0.0000 C 0 0 4.3130 -1.9197 0.0000 C 0 0 3.8280 -2.5871 0.0000 C 0 0 3.0434 -2.3322 0.0000 C 0 0 3.0434 -1.5072 0.0000 C 0 0 3.8280 -1.2523 0.0000 O 0 0 2.3760 -1.0223 0.0000 C 0 0 1.6223 -1.3578 0.0000 C 0 0 0.9549 -0.8729 0.0000 C 0 0 1.0411 -0.0524 0.0000 C 0 0 0.3737 0.4325 0.0000 N 0 0 0.4599 1.2530 0.0000 C 0 0 1.2136 1.5885 0.0000 N 0 0 1.8810 1.1036 0.0000 C 0 0 2.6347 1.4392 0.0000 N 0 0 3.3021 0.9542 0.0000 C 0 0 3.2159 0.1338 0.0000 C 0 0 3.8833 -0.3512 0.0000 C 0 0 4.6370 -0.0156 0.0000 C 0 0 5.3044 -0.5005 0.0000 O 0 0 6.0581 -0.1650 0.0000 C 0 0 6.7256 -0.6499 0.0000 C 0 0 7.4792 -0.3143 0.0000 C 0 0 8.1467 -0.7993 0.0000 C 0 0 8.0604 -1.6197 0.0000 C 0 0 7.3068 -1.9553 0.0000 C 0 0 7.2205 -2.7758 0.0000 F 0 0 6.6393 -1.4704 0.0000 C 0 0 4.7232 0.8049 0.0000 C 0 0 5.4769 1.1404 0.0000 Cl 0 0 4.0558 1.2898 0.0000 C 0 0 1.7948 0.2831 0.0000 C 0 0 2.4622 -0.2018 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 3 0 7 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 36 38 2 0 32 38 1 0 29 39 1 0 39 40 1 0 39 41 2 0 26 41 1 0 24 42 1 0 20 42 1 0 42 43 2 0 17 43 1 0 M END > 7.56863623584101 > 7.65757731917779 $$$$ Mrv0541 04051115152D 33 36 0 0 0 0 999 V2000 -0.0454 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -2.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 4.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -5.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -4.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 -3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 1.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 5.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 5.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 0.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -0.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -0.9397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -3.1455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -3.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -5.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 -4.6528 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 1.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 0.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 2.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 6.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 27 2 0 0 0 0 16 4 1 0 0 0 0 31 4 1 0 0 0 0 32 4 1 0 0 0 0 5 6 2 0 0 0 0 25 5 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 23 7 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 29 2 0 0 0 0 10 11 2 0 0 0 0 11 28 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 28 2 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 30 1 0 0 0 0 32 15 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 19 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 7.69897000433602 > 6.14874165128093 $$$$ CDK 9/16/09,9:55 39 43 0 0 0 0 0 0 0 0999 V2000 13.9423 -11.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2082 -10.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7180 -10.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9353 -10.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0312 -10.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2597 -10.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5070 -10.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4301 -11.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8567 -10.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6843 -10.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1704 -11.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1704 -10.2666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.9536 -10.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9541 -11.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6646 -11.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3755 -11.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3776 -10.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6661 -10.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3764 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0904 -9.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8056 -8.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8045 -8.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0875 -7.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3726 -8.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5232 -9.2888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22.5197 -7.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2339 -8.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9490 -7.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6630 -8.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3773 -7.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3744 -6.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6519 -6.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9424 -6.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0912 -8.0440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.9086 -9.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2403 -8.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7301 -11.6203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6627 -9.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8353 -9.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 6 0 0 0 4 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 34 1 0 0 0 0 35 36 1 0 0 0 0 18 38 1 0 0 0 0 38 19 1 0 0 0 0 1 37 1 0 0 0 0 37 2 1 0 0 0 0 7 39 1 0 0 0 0 39 35 1 0 0 0 0 M END > 7.30102999566398 > 7.49485002168009 $$$$ SciTegic08171211332D 39 44 0 0 0 0 999 V2000 4.7338 -19.1225 0.0000 F 0 0 5.5541 -19.2061 0.0000 C 0 0 5.8919 -19.9582 0.0000 C 0 0 6.7122 -20.0418 0.0000 C 0 0 7.0500 -20.7940 0.0000 N 0 0 7.8703 -20.8776 0.0000 C 0 0 8.2081 -21.6298 0.0000 N 0 0 9.0284 -21.7134 0.0000 C 0 0 9.5110 -21.0447 0.0000 N 0 0 9.1732 -20.2925 0.0000 C 0 0 9.6557 -19.6239 0.0000 C 0 0 9.3180 -18.8717 0.0000 C 0 0 8.4976 -18.7881 0.0000 C 0 0 8.0151 -19.4568 0.0000 C 0 0 8.3529 -20.2089 0.0000 C 0 0 8.1598 -18.0359 0.0000 C 0 0 8.5699 -17.3204 0.0000 C 0 0 8.0162 -16.7095 0.0000 C 0 0 7.2640 -17.0472 0.0000 C 0 0 6.5485 -16.6373 0.0000 C 0 0 6.5459 -15.8127 0.0000 N 0 0 7.2587 -15.3981 0.0000 C 0 0 7.2561 -14.5736 0.0000 C 0 0 6.5406 -14.1635 0.0000 S 0 3 6.5380 -13.3390 0.0000 O 0 5 5.8279 -14.5781 0.0000 C 0 0 5.8305 -15.4027 0.0000 C 0 0 7.3527 -17.8670 0.0000 O 0 0 7.1948 -19.3732 0.0000 C 0 0 6.8570 -18.6210 0.0000 C 0 0 6.0367 -18.5374 0.0000 C 0 0 5.6989 -17.7852 0.0000 O 0 0 4.8786 -17.7016 0.0000 C 0 0 4.5408 -16.9493 0.0000 C 0 0 5.0233 -16.2808 0.0000 C 0 0 4.6855 -15.5285 0.0000 C 0 0 3.8652 -15.4450 0.0000 C 0 0 3.3827 -16.1136 0.0000 C 0 0 3.7205 -16.8658 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 6 15 2 0 10 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 21 27 1 0 19 28 1 0 16 28 1 0 4 29 2 0 29 30 1 0 30 31 2 0 2 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 34 39 1 0 M CHG 2 24 1 25 -1 M END > 7.79588001734407 > 7.45593195564972 $$$$ 11280715042D 1 1.00000 0.00000 0 45 51 0 0 0 999 V2000 2.8417 -21.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -21.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -22.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 -22.4125 0.0000 N 0 0 0 0 0 0 0 0 0 3.3250 -21.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.3417 -20.9167 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 -20.1167 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 -20.2917 0.0000 C 0 0 0 0 0 0 0 0 0 5.2042 -20.3917 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 -20.7292 0.0000 N 0 0 0 0 0 0 0 0 0 1.1750 -16.7042 0.0000 N 0 0 3 0 0 0 0 0 0 5.1167 -19.5750 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -19.4042 0.0000 C 0 0 0 0 0 0 0 0 0 1.0750 -17.5292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3417 -22.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0.6292 -21.3375 0.0000 N 0 0 0 0 0 0 0 0 0 1.9875 -16.5542 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 -17.8750 0.0000 C 0 0 0 0 0 0 0 0 0 5.9167 -20.8000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 -19.9917 0.0000 N 0 0 0 0 0 0 0 0 0 2.3792 -17.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 -22.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5750 -16.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0.4000 -18.0042 0.0000 C 0 0 0 0 0 0 0 0 0 8.0667 -22.0292 0.0000 N 0 0 3 0 0 0 0 0 0 3.8125 -21.9875 0.0000 O 0 0 0 0 0 0 0 0 0 1.2250 -19.1750 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 -18.7000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9167 -21.6250 0.0000 O 0 0 0 0 0 0 0 0 0 6.6292 -20.3875 0.0000 N 0 0 0 0 0 0 0 0 0 9.4917 -22.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0.4750 -18.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2208 -16.3792 0.0000 C 0 0 0 0 0 0 0 0 0 7.3500 -20.7917 0.0000 C 0 0 0 0 0 0 0 0 0 7.3500 -21.6167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 -18.8167 0.0000 C 0 0 0 0 0 0 0 0 0 8.0625 -22.8542 0.0000 C 0 0 0 0 0 0 0 0 0 8.7750 -21.6167 0.0000 C 0 0 0 0 0 0 0 0 0 9.4917 -22.0292 0.0000 C 0 0 0 0 0 0 0 0 0 8.7750 -23.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8208 -15.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4083 -17.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1958 -17.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 -16.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7958 -16.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 8 1 0 0 0 8 1 2 0 0 0 9 10 1 0 0 0 10 7 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 7 2 0 0 0 14 24 1 0 0 0 15 3 2 0 0 0 16 6 1 0 0 0 17 21 2 0 0 0 18 28 1 0 0 0 19 9 1 0 0 0 20 6 1 0 0 0 21 18 1 0 0 0 22 16 2 0 0 0 23 11 1 0 0 0 24 32 2 0 0 0 25 35 1 0 0 0 26 5 2 0 0 0 27 20 1 0 0 0 28 27 2 0 0 0 29 19 2 0 0 0 30 19 1 0 0 0 31 39 1 0 0 0 32 27 1 0 0 0 33 23 1 0 0 0 34 30 1 0 0 0 35 34 1 0 0 0 36 13 1 0 0 0 37 25 1 0 0 0 38 25 1 0 0 0 39 38 1 0 0 0 40 37 1 0 0 0 41 33 2 0 0 0 42 33 1 0 0 0 43 42 2 0 0 0 44 41 1 0 0 0 45 43 1 0 0 0 4 3 1 0 0 0 12 9 2 0 0 0 22 15 1 0 0 0 14 18 2 0 0 0 17 11 1 0 0 0 31 40 1 0 0 0 45 44 2 0 0 0 M END > 8.95860731484177 > 7.39794000867204 $$$$ 11280715192D 1 1.00000 0.00000 0 22 24 0 0 0 999 V2000 0.8667 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 -5.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0.1542 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 -3.5042 0.0000 N 0 0 0 0 0 0 0 0 0 3.0042 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 -3.9042 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5583 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5583 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2875 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2.9875 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2750 -5.9917 0.0000 O 0 0 0 0 0 0 0 0 0 2.9792 -1.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7125 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 11 1 0 0 0 18 12 1 0 0 0 19 16 1 0 0 0 20 21 1 0 0 0 21 14 2 0 0 0 22 20 2 0 0 0 7 12 1 0 0 0 13 4 1 0 0 0 22 16 1 0 0 0 M END > 6.46 > 6.45593195564972 $$$$ CDK 6/4/10,11:42 25 26 0 0 0 0 0 0 0 0999 V2000 -3.4359 -7.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -7.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -8.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -8.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -7.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 -7.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -7.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 -6.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -6.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -7.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -7.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 -6.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 -6.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -6.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -6.8483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -7.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 -6.7723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 -6.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -6.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -5.3449 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -7.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 -7.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0311 -8.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 16 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 2 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 23 25 1 0 0 0 0 M END > 6.1249387366083 > 5.6345120151091 $$$$ 05080814032D 1 1.00000 0.00000 0 34 39 0 0 0 999 V2000 0.3542 -7.7046 0.0000 N 0 0 0 0 0 0 0 0 0 1.0711 -7.2909 0.0000 C 0 0 0 0 0 0 0 0 0 1.0683 -6.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0.3524 -6.0503 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3612 -7.2914 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3600 -6.4664 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1442 -6.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6302 -6.8770 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1462 -7.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0.3486 -5.2246 0.0000 N 0 0 0 0 0 0 0 0 0 1.0617 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 1.7764 -5.2229 0.0000 C 0 0 0 0 0 0 0 0 0 1.7638 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 1.0540 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 2.4857 -3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 2.4885 -4.8033 0.0000 C 0 0 0 0 0 0 0 0 0 3.2715 -5.0549 0.0000 C 0 0 0 0 0 0 0 0 0 3.7527 -4.3879 0.0000 N 0 0 0 0 0 0 0 0 0 3.2670 -3.7242 0.0000 N 0 0 3 0 0 0 0 0 0 3.5194 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 4.3264 -2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 4.8758 -3.3772 0.0000 C 0 0 0 0 0 0 0 0 0 5.6822 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 5.9354 -2.4164 0.0000 N 0 0 0 0 0 0 0 0 0 5.3759 -1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 4.5717 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3981 -5.4247 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2054 -5.2517 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4568 -4.4663 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2602 -4.2923 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8170 -4.9024 0.0000 C 0 0 3 0 0 0 0 0 0 -3.5646 -5.6896 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7555 -5.8665 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6236 -4.7264 0.0000 N 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 7 27 1 0 0 0 5 1 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 15 13 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 31 34 1 0 0 0 M END > 6.27572413039921 > 6.72124639904717 $$$$ 11280714512D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 8.8667 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 9.5792 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 8.1542 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 10.2917 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.4417 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 9.5792 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 11.0042 -0.4667 0.0000 N 0 0 0 0 0 0 0 0 0 8.8667 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 10.2875 0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 8.1542 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.7250 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 12.4250 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 10.3000 -1.7125 0.0000 N 0 0 0 0 0 0 0 0 0 11.7125 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 11.0125 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 11.0000 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 12.4167 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 6.0125 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 6.7250 -1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 11.7000 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 5.2917 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 13.1417 0.7750 0.0000 Cl 0 0 0 0 0 0 0 0 0 10.9917 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 13.1292 2.4333 0.0000 F 0 0 0 0 0 0 0 0 0 7.4375 -1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 7.4375 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 4 2 0 0 0 8 10 1 0 0 0 9 4 1 0 0 0 10 3 2 0 0 0 11 5 1 0 0 0 12 14 1 0 0 0 13 6 1 0 0 0 14 16 2 0 0 0 15 13 2 0 0 0 16 9 1 0 0 0 17 20 1 0 0 0 18 11 1 0 0 0 19 11 2 0 0 0 20 23 2 0 0 0 21 18 2 0 0 0 22 12 1 0 0 0 23 16 1 0 0 0 24 17 1 0 0 0 25 10 1 0 0 0 26 25 1 0 0 0 8 6 2 0 0 0 15 7 1 0 0 0 12 17 2 0 0 0 M END > 9.02227639471115 > 6.90308998699194 $$$$ 05080814032D 1 1.00000 0.00000 0 35 39 0 1 0 999 V2000 11.0251 -10.4451 0.0000 C 0 0 0 0 0 0 0 0 0 10.9627 -9.1093 0.0000 C 0 0 0 0 0 0 0 0 0 10.5087 -9.7999 0.0000 C 0 0 0 0 0 0 0 0 0 11.7599 -9.3279 0.0000 C 0 0 0 0 0 0 0 0 0 11.7970 -10.1545 0.0000 N 0 0 3 0 0 0 0 0 0 12.5303 -10.5339 0.0000 N 0 0 0 0 0 0 0 0 0 13.2270 -10.0878 0.0000 C 0 0 0 0 0 0 0 0 0 13.1857 -9.2580 0.0000 N 0 0 0 0 0 0 0 0 0 12.4520 -8.8825 0.0000 C 0 0 0 0 0 0 0 0 0 10.6714 -8.3374 0.0000 C 0 0 0 0 0 0 0 0 0 12.4113 -8.0585 0.0000 N 0 0 0 0 0 0 0 0 0 9.8574 -8.2038 0.0000 O 0 0 0 0 0 0 0 0 0 9.3346 -8.8419 0.0000 C 0 0 0 0 0 0 0 0 0 8.5205 -8.7082 0.0000 C 0 0 1 0 0 0 0 0 0 8.2323 -7.9390 0.0000 O 0 0 0 0 0 0 0 0 0 7.4221 -7.8039 0.0000 C 0 0 0 0 0 0 0 0 0 6.8958 -8.4397 0.0000 C 0 0 0 0 0 0 0 0 0 7.1855 -9.2131 0.0000 N 0 0 0 0 0 0 0 0 0 8.0016 -9.3509 0.0000 C 0 0 0 0 0 0 0 0 0 13.1045 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 13.8354 -7.9904 0.0000 C 0 0 0 0 0 0 0 0 0 14.5283 -7.5439 0.0000 C 0 0 0 0 0 0 0 0 0 14.4880 -6.7190 0.0000 C 0 0 0 0 0 0 0 0 0 13.7491 -6.3426 0.0000 C 0 0 0 0 0 0 0 0 0 13.0593 -6.7914 0.0000 C 0 0 0 0 0 0 0 0 0 15.2620 -7.9210 0.0000 Cl 0 0 0 0 0 0 0 0 0 15.1806 -6.2709 0.0000 O 0 0 0 0 0 0 0 0 0 15.9151 -6.6466 0.0000 C 0 0 0 0 0 0 0 0 0 16.6078 -6.1985 0.0000 C 0 0 0 0 0 0 0 0 0 17.3395 -6.5784 0.0000 C 0 0 0 0 0 0 0 0 0 18.0317 -6.1309 0.0000 C 0 0 0 0 0 0 0 0 0 17.9902 -5.3062 0.0000 C 0 0 0 0 0 0 0 0 0 17.2508 -4.9307 0.0000 C 0 0 0 0 0 0 0 0 0 16.5617 -5.3804 0.0000 C 0 0 0 0 0 0 0 0 0 18.7660 -6.5071 0.0000 F 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 9 4 1 0 0 0 11 20 1 0 0 0 20 21 2 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 10 12 1 0 0 0 22 26 1 0 0 0 5 6 1 0 0 0 23 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 14 13 1 6 0 0 29 30 2 0 0 0 14 15 1 0 0 0 30 31 1 0 0 0 6 7 2 0 0 0 31 32 2 0 0 0 3 1 2 0 0 0 32 33 1 0 0 0 7 8 1 0 0 0 33 34 2 0 0 0 34 29 1 0 0 0 1 5 1 0 0 0 31 35 1 0 0 0 M END > 6.2518119729938 > 6.2518119729938 $$$$ 11280715422D 1 1.00000 0.00000 0 42 46 0 0 0 999 V2000 -0.1250 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1250 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4250 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 -1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 -5.2583 -1.3625 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7833 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0750 -0.1792 0.0000 N 0 0 0 0 0 0 0 0 0 1.8167 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4250 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4750 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7250 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4167 -1.0167 0.0000 N 0 0 0 0 0 0 0 0 0 1.8167 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9708 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2833 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4542 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9875 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3833 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0333 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7250 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 1.8042 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 0.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.1542 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0833 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6833 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0833 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 4.5875 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7250 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.7000 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 5.2917 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 5.8542 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 20 1 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 6 1 0 0 0 12 4 1 0 0 0 13 6 2 0 0 0 14 12 3 0 0 0 15 11 1 0 0 0 16 18 1 0 0 0 17 24 1 0 0 0 18 22 2 0 0 0 19 8 2 0 0 0 20 34 1 0 0 0 21 7 2 0 0 0 22 10 1 0 0 0 23 29 1 0 0 0 24 20 2 0 0 0 25 15 1 0 0 0 26 25 2 0 0 0 27 23 1 0 0 0 28 15 2 0 0 0 29 31 2 0 0 0 30 16 1 0 0 0 31 22 1 0 0 0 32 27 1 0 0 0 33 13 1 0 0 0 34 26 1 0 0 0 35 32 1 0 0 0 36 33 1 0 0 0 37 35 2 0 0 0 38 35 1 0 0 0 39 36 1 0 0 0 40 37 1 0 0 0 41 38 2 0 0 0 42 41 1 0 0 0 13 9 1 0 0 0 21 4 1 0 0 0 23 16 2 0 0 0 19 17 1 0 0 0 42 40 2 0 0 0 M END > 7.61978875828839 > 7.16115090926275 $$$$ 11280715192D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 5.6417 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 7.7792 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.2125 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.0542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4917 -6.9542 0.0000 O 0 0 0 0 0 0 0 0 0 7.7500 -1.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 8.4792 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 11 1 0 0 0 18 12 1 0 0 0 19 16 1 0 0 0 20 21 1 0 0 0 21 14 2 0 0 0 22 20 2 0 0 0 23 18 1 0 0 0 24 17 1 0 0 0 7 12 1 0 0 0 13 4 1 0 0 0 22 16 1 0 0 0 M END > 6.74472749489669 > 6.74472749489669 $$$$ 11280715042D 1 1.00000 0.00000 0 28 29 0 0 0 999 V2000 -0.3375 2.0583 0.0000 N 0 3 0 0 0 0 0 0 0 0.3792 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3375 2.8833 0.0000 O 0 5 0 0 0 0 0 0 0 0.3792 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 6.8042 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 3.9500 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0500 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 7.5250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 3.2375 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 8.2375 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.5250 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 6.8042 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 3.9500 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 1.0917 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 8.2417 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.0917 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 8.9542 -3.2875 0.0000 O 0 0 0 0 0 0 0 0 0 4.6667 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 6.0917 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 5.3792 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 6.8125 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 6.8042 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.5250 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 9.6667 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 23 1 0 0 0 6 9 1 0 0 0 7 1 2 0 0 0 8 5 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 8 1 0 0 0 12 5 2 0 0 0 13 6 2 0 0 0 14 4 1 0 0 0 15 19 1 0 0 0 16 10 2 0 0 0 17 14 2 0 0 0 18 14 1 0 0 0 19 18 2 0 0 0 20 17 1 0 0 0 21 16 1 0 0 0 22 6 1 0 0 0 23 24 1 0 0 0 24 22 1 0 0 0 25 26 1 0 0 0 26 11 2 0 0 0 27 25 2 0 0 0 28 21 1 0 0 0 20 15 2 0 0 0 16 27 1 0 0 0 M CHG 2 1 1 3 -1 M END > 5.02227639471115 > 5.02227639471115 $$$$ CDK 9/16/09,9:58 31 33 0 0 0 0 0 0 0 0999 V2000 1.1569 -17.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -18.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -18.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -17.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -17.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -18.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -18.6838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -18.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -17.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -17.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 -16.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -17.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 -17.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -17.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -17.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 -17.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 -17.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 -17.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 -17.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2711 -17.1584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9889 -16.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 -16.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6823 -17.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 -15.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 -16.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -15.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -14.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -14.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -14.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 -13.6730 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 -14.4393 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 10 11 1 0 0 0 0 11 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 2 0 0 0 0 1 12 1 0 0 0 0 25 26 1 0 0 0 0 5 6 1 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 3 6 2 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 13 14 1 0 0 0 0 28 30 1 0 0 0 0 6 7 1 0 0 0 0 27 31 1 0 0 0 0 M END > 7.7 > 6.67778070526608 $$$$ 11280715132D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 0.4875 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 -2.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0.4792 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1083 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5500 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1958 -2.3000 0.0000 N 0 0 3 0 0 0 0 0 0 0.4917 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5958 -2.0042 0.0000 N 0 0 0 0 0 0 0 0 0 1.0042 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0708 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1583 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 1.5250 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1125 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2375 -2.8917 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5500 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0375 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0708 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6750 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 -1.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.7083 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1958 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9917 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7208 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2333 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 2.0375 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 10 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 22 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 3 1 0 0 0 12 7 1 0 0 0 13 4 1 0 0 0 14 5 1 0 0 0 15 14 2 0 0 0 16 13 2 0 0 0 17 5 2 0 0 0 18 28 1 0 0 0 19 6 2 0 0 0 20 16 1 0 0 0 21 12 2 0 0 0 22 15 1 0 0 0 23 20 1 0 0 0 24 8 1 0 0 0 25 8 1 0 0 0 26 27 2 0 0 0 27 13 1 0 0 0 28 25 1 0 0 0 29 24 1 0 0 0 30 26 1 0 0 0 9 6 1 0 0 0 21 19 1 0 0 0 30 20 2 0 0 0 18 29 1 0 0 0 M END > 7.13076828026902 > 5.55658053821718 $$$$ 11280715542D 1 1.00000 0.00000 0 41 45 0 0 0 999 V2000 -0.4909 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8721 -2.4574 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6978 -2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0715 -1.6993 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8973 -1.6627 0.0000 S 0 0 3 0 0 0 0 0 0 -2.9363 -2.4857 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8611 -0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7249 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 2.3586 -3.8770 0.0000 C 0 0 0 0 0 0 0 0 0 2.3575 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 3.0757 -5.1214 0.0000 C 0 0 0 0 0 0 0 0 0 3.0742 -3.4680 0.0000 C 0 0 0 0 0 0 0 0 0 3.7887 -3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 3.7894 -4.7008 0.0000 C 0 0 0 0 0 0 0 0 0 4.5040 -5.1158 0.0000 N 0 0 0 0 0 0 0 0 0 5.2187 -4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 5.2143 -3.8678 0.0000 N 0 0 0 0 0 0 0 0 0 4.4991 -3.4638 0.0000 C 0 0 0 0 0 0 0 0 0 4.4952 -2.6386 0.0000 N 0 0 0 0 0 0 0 0 0 5.2075 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 5.9211 -2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 6.6330 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 6.6295 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 5.9085 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 5.1994 -1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 7.3413 -0.9693 0.0000 O 0 0 0 0 0 0 0 0 0 8.0619 -1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 8.7738 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 9.4883 -1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 10.1997 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 10.1953 -0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 9.4737 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 8.7651 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 1.6441 -3.4685 0.0000 C 0 0 0 0 0 0 0 0 0 1.5553 -2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0.7506 -2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0.3381 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0.8892 -3.8019 0.0000 O 0 0 0 0 0 0 0 0 0 7.3491 -2.6220 0.0000 O 0 0 0 0 0 0 0 0 0 7.3526 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 10.9133 -1.3594 0.0000 F 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 10 11 2 0 0 0 20 21 2 0 0 0 11 14 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 2 0 0 0 13 12 1 0 0 0 23 24 1 0 0 0 12 9 2 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 1 2 1 0 0 0 23 26 1 0 0 0 5 7 2 0 0 0 26 27 1 0 0 0 13 14 1 0 0 0 27 28 1 0 0 0 3 4 1 0 0 0 28 29 2 0 0 0 14 15 2 0 0 0 29 30 1 0 0 0 5 8 1 0 0 0 30 31 2 0 0 0 15 16 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 16 17 2 0 0 0 9 34 1 0 0 0 34 35 2 0 0 0 4 5 1 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 9 10 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 34 1 0 0 0 37 1 1 0 0 0 18 19 1 0 0 0 22 39 1 0 0 0 2 3 1 0 0 0 39 40 1 0 0 0 30 41 1 0 0 0 M END > 7 > 7.04575749056067 $$$$ 08180812482D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 13.2502 -11.2689 0.0000 N 0 0 0 0 0 0 0 0 0 13.9695 -10.8554 0.0000 C 0 0 0 0 0 0 0 0 0 13.9663 -10.0243 0.0000 N 0 0 0 0 0 0 0 0 0 13.2481 -9.6156 0.0000 C 0 0 0 0 0 0 0 0 0 12.5372 -10.8559 0.0000 C 0 0 0 0 0 0 0 0 0 12.5385 -10.0267 0.0000 C 0 0 0 0 0 0 0 0 0 11.7507 -9.7686 0.0000 C 0 0 0 0 0 0 0 0 0 11.2618 -10.4393 0.0000 N 0 0 0 0 0 0 0 0 0 11.7481 -11.1108 0.0000 N 0 0 0 0 0 0 0 0 0 11.3543 -9.0450 0.0000 O 0 0 0 0 0 0 0 0 0 10.5296 -9.0265 0.0000 C 0 0 0 0 0 0 0 0 0 10.1331 -8.3030 0.0000 C 0 0 0 0 0 0 0 0 0 13.2449 -8.7906 0.0000 N 0 0 0 0 0 0 0 0 0 13.9578 -8.3752 0.0000 C 0 0 0 0 0 0 0 0 0 14.6716 -8.7885 0.0000 C 0 0 0 0 0 0 0 0 0 15.3840 -8.3739 0.0000 C 0 0 0 0 0 0 0 0 0 15.3812 -7.5480 0.0000 C 0 0 0 0 0 0 0 0 0 14.6601 -7.1385 0.0000 C 0 0 0 0 0 0 0 0 0 13.9507 -7.5554 0.0000 C 0 0 0 0 0 0 0 0 0 16.0935 -7.1318 0.0000 O 0 0 0 0 0 0 0 0 0 16.8101 -7.5405 0.0000 C 0 0 0 0 0 0 0 0 0 17.5225 -7.1244 0.0000 C 0 0 0 0 0 0 0 0 0 18.2371 -7.5355 0.0000 N 0 0 0 0 0 0 0 0 0 18.9489 -7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 18.9450 -6.2941 0.0000 C 0 0 0 0 0 0 0 0 0 18.2234 -5.8856 0.0000 C 0 0 0 0 0 0 0 0 0 17.5145 -6.3033 0.0000 C 0 0 0 0 0 0 0 0 0 14.6540 -6.3135 0.0000 Cl 0 0 0 0 0 0 0 0 0 9.3083 -8.2846 0.0000 C 0 0 0 0 0 0 0 0 0 8.9119 -7.5611 0.0000 N 0 0 3 0 0 0 0 0 0 9.3386 -6.8574 0.0000 C 0 0 0 0 0 0 0 0 0 8.9457 -6.1361 0.0000 C 0 0 0 0 0 0 0 0 0 8.1207 -6.1134 0.0000 C 0 0 3 0 0 0 0 0 0 7.6900 -6.8183 0.0000 C 0 0 0 0 0 0 0 0 0 8.0845 -7.5458 0.0000 C 0 0 0 0 0 0 0 0 0 7.7270 -5.3884 0.0000 O 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 9 5 1 0 0 0 17 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 1 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 1 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 4 13 1 0 0 0 18 28 1 0 0 0 2 3 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 14 15 2 0 0 0 3 4 2 0 0 0 15 16 1 0 0 0 6 7 1 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 16 17 2 0 0 0 33 36 1 0 0 0 M END > 8.04575749056067 > 8.22184874961636 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 -0.7848 -24.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -25.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -25.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 -23.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 -24.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -25.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -25.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -25.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 -24.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -23.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -25.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -25.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -23.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 -22.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 -22.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 -22.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 -22.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -22.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 -21.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -21.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 -21.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1909 -21.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 -21.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 -20.4745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -20.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -21.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -21.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 -20.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 -19.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -19.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -25.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -25.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -25.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 -25.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -25.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 -26.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 -26.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 -26.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5074 -26.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -21.3164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 22 23 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 23 26 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 19 22 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 3 6 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 6 7 1 0 0 0 0 12 31 1 0 0 0 0 10 15 1 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 36 39 1 0 0 0 0 18 19 2 0 0 0 0 21 40 1 0 0 0 0 M END > 6.09420411963213 > 5.61978875828839 $$$$ SciTegic 2D 35 38 0 0 0 0 999 V2000 -3.5724 6.1875 0.0000 C 0 0 -3.5724 5.3625 0.0000 C 0 0 -2.8579 4.9500 0.0000 O 0 0 -4.2868 4.9500 0.0000 N 0 0 -4.2868 4.1250 0.0000 C 0 0 -3.5724 3.7125 0.0000 C 0 0 -3.5724 2.8875 0.0000 C 0 0 -4.2868 2.4750 0.0000 C 0 0 -5.0013 2.8875 0.0000 C 0 0 -5.0013 3.7125 0.0000 N 0 0 -5.7158 2.4750 0.0000 C 0 0 -6.4302 2.0625 0.0000 C 0 0 -7.1447 1.6500 0.0000 C 0 0 -7.8592 2.0625 0.0000 C 0 0 -8.5737 1.6500 0.0000 N 0 0 -8.5737 0.8250 0.0000 C 0 0 -7.8592 0.4125 0.0000 N 0 0 -7.1447 0.8250 0.0000 C 0 0 -6.4302 0.4125 0.0000 N 0 0 -6.4302 -0.4125 0.0000 C 0 0 -5.7158 -0.8250 0.0000 C 0 0 -5.7158 -1.6500 0.0000 C 0 0 -6.4302 -2.0625 0.0000 C 0 0 -6.4302 -2.8875 0.0000 O 0 0 -5.7158 -3.3000 0.0000 C 0 0 -5.0013 -2.8875 0.0000 C 0 0 -5.0013 -2.0625 0.0000 C 0 0 -4.2868 -1.6500 0.0000 C 0 0 -3.5724 -2.0625 0.0000 C 0 0 -3.5724 -2.8875 0.0000 C 0 0 -2.8579 -3.3000 0.0000 F 0 0 -4.2868 -3.3000 0.0000 C 0 0 -7.1447 -1.6500 0.0000 C 0 0 -7.8592 -2.0625 0.0000 Cl 0 0 -7.1447 -0.8250 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 3 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 26 32 1 0 23 33 1 0 33 34 1 0 33 35 2 0 20 35 1 0 M END > 7.04095860767891 > 7.22914798835786 $$$$ SciTegic01091215432D 23 24 0 0 0 0 999 V2000 -0.2107 0.1610 0.0000 C 0 0 -0.9251 -0.2515 0.0000 C 0 0 -0.2107 0.9860 0.0000 O 0 0 0.5038 -0.2515 0.0000 N 0 0 1.2183 0.1610 0.0000 S 0 0 1.9328 -0.2515 0.0000 C 0 0 2.6472 0.1610 0.0000 C 0 0 3.3617 -0.2515 0.0000 C 0 0 2.6472 -1.4890 0.0000 C 0 0 1.9328 -1.0765 0.0000 C 0 0 -1.7258 0.9815 0.0000 C 0 0 -2.5328 1.1530 0.0000 N 0 0 -2.9453 0.4386 0.0000 C 0 0 -2.3933 -0.1745 0.0000 C 0 0 -1.6396 0.1610 0.0000 N 0 0 -2.5648 -0.9815 0.0000 N 0 3 -1.9517 -1.5335 0.0000 O 0 0 -3.3617 -1.1950 0.0000 O 0 5 -1.1127 1.5335 0.0000 C 0 0 0.8058 0.8755 0.0000 O 0 0 1.4318 0.9579 0.0000 O 0 0 3.3617 -1.0765 0.0000 C 0 0 4.0762 -1.4890 0.0000 C 0 0 1 2 1 0 1 3 2 0 1 4 1 0 6 7 1 0 7 8 2 0 8 22 1 0 22 9 2 0 9 10 1 0 6 10 2 0 5 6 1 0 4 5 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 16 17 2 0 16 18 1 0 14 16 1 0 11 19 1 0 2 15 1 0 5 20 2 0 5 21 2 0 22 23 1 0 M CHG 2 16 1 18 -1 M END > 5.46470587995723 > 5.32239304727951 $$$$ SciTegic01161211222D 27 28 0 0 0 0 999 V2000 2.9542 0.6583 0.0000 C 0 0 0.5167 -1.8792 0.0000 C 0 0 1.4917 -0.1917 0.0000 C 0 0 2.4625 0.9375 0.0000 C 0 0 3.4417 0.9375 0.0000 C 0 0 0.0292 -1.6000 0.0000 C 0 0 2.9542 0.0875 0.0000 C 0 0 1.0125 0.0875 0.0000 C 0 0 1.0125 0.6500 0.0000 C 0 0 1.9667 0.6583 0.0000 C 0 0 2.9542 -0.4792 0.0000 N 0 0 1.0042 -1.0417 0.0000 S 0 0 1.9667 0.0875 0.0000 C 0 0 1.0042 -1.6042 0.0000 C 0 0 1.4917 0.9375 0.0000 C 0 0 1.4917 -0.7542 0.0000 C 0 0 0.0292 -1.0375 0.0000 O 0 0 -0.4583 -1.8792 0.0000 O 0 0 3.4500 1.5083 0.0000 O 0 0 3.9375 0.6500 0.0000 N 0 0 0.5292 -0.2042 0.0000 O 0 0 0.5292 0.9375 0.0000 O 0 0 0.5167 -2.4417 0.0000 C 0 0 1.4917 -1.8792 0.0000 C 0 0 0.0500 0.6583 0.0000 C 0 0 1.0042 -2.7250 0.0000 C 0 0 1.4917 -2.4417 0.0000 C 0 0 2 14 2 0 3 13 2 0 4 1 2 0 5 1 1 0 6 2 1 0 7 1 1 0 8 9 2 0 9 15 1 0 10 4 1 0 11 7 3 0 12 16 1 0 13 10 1 0 14 12 1 0 15 10 2 0 16 3 1 0 17 6 1 0 18 6 2 0 19 5 2 0 20 5 1 0 21 8 1 0 22 9 1 0 23 2 1 0 24 14 1 0 25 22 1 0 26 27 1 0 27 24 2 0 8 3 1 0 23 26 2 0 M END > 6.34678748622466 > 6.35 $$$$ 11280715502D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 -1.9389 -6.8416 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9401 -7.6690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2253 -8.0819 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2271 -6.4289 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5117 -6.8380 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5109 -7.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0.2044 -8.0758 0.0000 N 0 0 0 0 0 0 0 0 0 0.9194 -7.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0.9146 -6.8311 0.0000 N 0 0 0 0 0 0 0 0 0 0.1987 -6.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0.1944 -5.5989 0.0000 N 0 0 0 0 0 0 0 0 0 0.9066 -5.1826 0.0000 C 0 0 0 0 0 0 0 0 0 1.6223 -5.5968 0.0000 C 0 0 0 0 0 0 0 0 0 2.3341 -5.1812 0.0000 C 0 0 0 0 0 0 0 0 0 2.3301 -4.3553 0.0000 C 0 0 0 0 0 0 0 0 0 1.6085 -3.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0.8996 -4.3647 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6535 -6.4293 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3679 -6.8420 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0824 -6.4296 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3677 -7.6670 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8000 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 1.6012 -3.1218 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.0419 -3.9381 0.0000 F 0 0 0 0 0 0 0 0 0 -5.5150 -5.6051 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5162 -4.7801 0.0000 O 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 1 2 1 0 0 0 15 16 1 0 0 0 7 8 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 4 1 0 0 0 1 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 4 1 2 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 19 21 2 0 0 0 10 5 2 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 2 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 M END > 8.85387196432176 > 8.67778070526608 $$$$ SciTegic02291217272D 37 40 0 0 0 0 999 V2000 17.4152 -9.6541 0.0000 N 0 0 17.4141 -10.4815 0.0000 C 0 0 18.1289 -10.8944 0.0000 N 0 0 18.8453 -10.4810 0.0000 C 0 0 18.8425 -9.6505 0.0000 C 0 0 18.1271 -9.2414 0.0000 C 0 0 18.1246 -8.4164 0.0000 N 0 0 19.5605 -10.8924 0.0000 O 0 0 20.2743 -10.4788 0.0000 C 0 0 20.9860 -10.8906 0.0000 C 0 0 21.6994 -10.4777 0.0000 C 0 0 21.6985 -9.6518 0.0000 C 0 0 20.9784 -9.2406 0.0000 C 0 0 20.2680 -9.6559 0.0000 C 0 0 17.4089 -8.0060 0.0000 C 0 0 17.4098 -7.1817 0.0000 C 0 0 16.6950 -6.7715 0.0000 C 0 0 15.9807 -7.1861 0.0000 C 0 0 15.9859 -8.0154 0.0000 C 0 0 16.7013 -8.4220 0.0000 C 0 0 15.2741 -8.4325 0.0000 Cl 0 0 15.2645 -6.7767 0.0000 O 0 0 15.2609 -5.9517 0.0000 C 0 0 15.9736 -5.5362 0.0000 C 0 0 16.6913 -5.9480 0.0000 C 0 0 17.4035 -5.5331 0.0000 C 0 0 17.4004 -4.7072 0.0000 C 0 0 16.6791 -4.2980 0.0000 C 0 0 15.9698 -4.7153 0.0000 C 0 0 18.1195 -5.9429 0.0000 F 0 0 20.9742 -8.4156 0.0000 N 0 0 21.6865 -7.9994 0.0000 C 0 0 22.4031 -8.4083 0.0000 C 0 0 23.1155 -7.9922 0.0000 O 0 0 22.4073 -9.2333 0.0000 O 0 0 23.8320 -8.4010 0.0000 C 0 0 24.5444 -7.9849 0.0000 C 0 0 17 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 15 16 2 0 33 34 1 0 4 8 1 0 33 35 2 0 16 17 1 0 34 36 1 0 36 37 1 0 M END > 6.43179827593301 > 6.65955588515988 $$$$ SciTegic 2D 45 50 0 0 0 0 999 V2000 -2.8579 -7.4250 0.0000 F 0 0 -2.8579 -6.6000 0.0000 C 0 0 -3.5724 -6.1875 0.0000 C 0 0 -3.5724 -5.3625 0.0000 C 0 0 -2.8579 -4.9500 0.0000 C 0 0 -2.1434 -5.3625 0.0000 C 0 0 -1.4289 -4.9500 0.0000 C 0 0 -1.4289 -4.1250 0.0000 O 0 0 -0.7145 -3.7125 0.0000 C 0 0 -0.7145 -2.8875 0.0000 C 0 0 0.0000 -2.4750 0.0000 C 0 0 0.7145 -2.8875 0.0000 C 0 0 1.4289 -2.4750 0.0000 N 0 0 1.4289 -1.6500 0.0000 C 0 0 0.7145 -1.2375 0.0000 N 0 0 0.7145 -0.4125 0.0000 C 0 0 1.4289 0.0000 0.0000 N 0 0 2.1434 -0.4125 0.0000 C 0 0 2.8579 0.0000 0.0000 C 0 0 3.5724 -0.4125 0.0000 C 0 0 3.5724 -1.2375 0.0000 C 0 0 2.8579 -1.6500 0.0000 C 0 0 2.1434 -1.2375 0.0000 C 0 0 4.2868 -1.6500 0.0000 C 0 0 5.0405 -1.3144 0.0000 C 0 0 5.5925 -1.9275 0.0000 C 0 0 5.1800 -2.6420 0.0000 C 0 0 5.5156 -3.3957 0.0000 C 0 0 6.3361 -3.4819 0.0000 O 0 0 6.6716 -4.2356 0.0000 C 0 0 7.4921 -4.3218 0.0000 C 0 0 7.8277 -5.0755 0.0000 S 0 0 7.0740 -5.4111 0.0000 O 0 0 8.5813 -4.7399 0.0000 O 0 0 8.1632 -5.8292 0.0000 C 0 0 8.9837 -5.9154 0.0000 C 0 0 9.3193 -6.6691 0.0000 C 0 0 8.8343 -7.3365 0.0000 C 0 0 8.0139 -7.2503 0.0000 C 0 0 7.6783 -6.4966 0.0000 C 0 0 4.3731 -2.4705 0.0000 O 0 0 0.7145 -3.7125 0.0000 C 0 0 0.0000 -4.1250 0.0000 C 0 0 0.0000 -4.9500 0.0000 Cl 0 0 -2.1434 -6.1875 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 14 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 35 40 1 0 27 41 1 0 24 41 1 0 12 42 1 0 42 43 2 0 9 43 1 0 43 44 1 0 6 45 2 0 2 45 1 0 M END > 7.60205999132796 > 7.55284196865778 $$$$ CDK 9/16/09,9:55 41 46 0 0 0 0 0 0 0 0999 V2000 -3.4727 -27.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 -27.2701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 -26.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -25.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 -26.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -26.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1556 -25.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -26.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 -25.5900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -26.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -26.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 -26.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -27.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -25.9176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -26.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 -26.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -27.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -26.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -26.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 -25.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -24.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -24.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -24.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 -24.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -23.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -23.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -23.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -24.9378 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 -23.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 -23.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 -23.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2380 -23.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9510 -23.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9492 -22.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 -22.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -22.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6664 -23.6941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5924 -24.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 -24.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8572 -25.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3641 -25.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 6 11 3 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 12 13 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 24 28 1 0 0 0 0 13 16 1 0 0 0 0 25 29 1 0 0 0 0 15 14 1 0 0 0 0 29 30 1 0 0 0 0 14 12 1 0 0 0 0 30 31 1 0 0 0 0 5 7 1 6 0 0 0 31 32 2 0 0 0 0 2 3 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 33 34 2 0 0 0 0 7 8 1 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 3 4 1 0 0 0 0 33 37 1 0 0 0 0 9 38 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 9 1 0 0 0 0 M END > 7.00436480540245 > 7.49485002168009 $$$$ SciTegic03161210572D 39 42 0 0 0 0 999 V2000 2.8588 -7.1714 0.0000 C 0 0 3.2686 -7.8901 0.0000 C 0 0 4.0941 -7.8936 0.0000 C 0 0 4.5107 -7.1791 0.0000 C 0 0 4.0959 -6.4596 0.0000 C 0 0 3.2717 -6.4597 0.0000 C 0 0 4.5035 -8.6098 0.0000 Cl 0 0 5.3357 -7.1811 0.0000 O 0 0 5.7500 -6.4676 0.0000 C 0 0 6.5750 -6.4696 0.0000 C 0 0 2.0338 -7.1683 0.0000 N 0 0 1.6186 -7.8812 0.0000 C 0 0 0.7946 -7.8734 0.0000 C 0 0 0.3795 -8.5855 0.0000 C 0 0 0.8207 -9.3337 0.0000 N 0 0 1.6186 -9.3029 0.0000 C 0 0 1.9675 -8.5903 0.0000 N 0 0 6.9824 -7.1848 0.0000 C 0 0 7.8066 -7.1872 0.0000 C 0 0 8.2217 -6.4732 0.0000 C 0 0 7.8065 -5.7553 0.0000 C 0 0 6.9836 -5.7565 0.0000 C 0 0 -0.4455 -8.5820 0.0000 C 0 0 0.3870 -7.1561 0.0000 C 0 0 -0.0228 -6.4394 0.0000 C 0 0 8.2171 -7.9029 0.0000 F 0 0 -0.4320 -5.7231 0.0000 C 0 0 -1.2570 -5.7194 0.0000 O 0 0 -1.6727 -6.4320 0.0000 C 0 0 -2.4960 -6.4232 0.0000 C 0 0 -2.9116 -7.1350 0.0000 C 0 0 -2.5023 -7.8523 0.0000 C 0 0 -1.6730 -7.8534 0.0000 C 0 0 -1.2611 -7.1410 0.0000 C 0 0 -2.9170 -8.5655 0.0000 C 0 0 -3.7420 -8.5629 0.0000 N 0 0 -4.1523 -7.8471 0.0000 C 0 0 -4.9772 -7.8445 0.0000 C 0 0 -3.7375 -7.1339 0.0000 C 0 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 1 2 2 0 27 28 1 0 13 14 1 0 28 29 1 0 3 7 1 0 29 30 2 0 14 15 2 0 30 31 1 0 3 4 2 0 31 32 2 0 15 16 1 0 32 33 1 0 4 8 1 0 33 34 2 0 34 29 1 0 16 17 2 0 32 35 1 0 17 12 1 0 35 36 1 0 36 37 1 0 10 18 2 0 37 38 1 0 8 9 1 0 37 39 1 0 M END > 7.06550154875643 > 6.88605664769316 $$$$ SciTegic05161214222D 24 27 0 0 0 0 999 V2000 -4.2473 -6.8791 0.0000 C 0 0 -4.2484 -7.7065 0.0000 C 0 0 -3.5336 -8.1194 0.0000 C 0 0 -2.8172 -7.7060 0.0000 C 0 0 -2.8200 -6.8755 0.0000 C 0 0 -3.5354 -6.4664 0.0000 C 0 0 -2.1056 -8.1200 0.0000 C 0 0 -2.1334 -8.9449 0.0000 N 0 0 -1.3576 -9.2257 0.0000 N 0 0 -0.8508 -8.5746 0.0000 C 0 0 -1.3135 -7.8916 0.0000 C 0 0 -0.0273 -8.6003 0.0000 C 0 0 0.3607 -9.3296 0.0000 C 0 0 1.1845 -9.3571 0.0000 C 0 0 1.6212 -8.6562 0.0000 C 0 0 1.2282 -7.9259 0.0000 C 0 0 0.4056 -7.9020 0.0000 C 0 0 -1.1335 -10.0198 0.0000 C 0 0 -1.6402 -10.6708 0.0000 N 0 0 -1.1777 -11.3540 0.0000 C 0 0 -0.3850 -11.1251 0.0000 C 0 0 -0.3578 -10.3006 0.0000 S 0 0 -1.4584 -12.1297 0.0000 O 0 0 2.4458 -8.6823 0.0000 Br 0 0 5 6 2 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 15 24 1 0 M END > 5.86966623150499 > 5.51570016065321 $$$$ 11280715222D 1 1.00000 0.00000 0 23 24 0 0 0 999 V2000 0.8917 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2500 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1958 -2.9667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9708 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0.1292 -2.9625 0.0000 S 0 0 0 0 0 0 0 0 0 -0.5333 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 -1.6542 0.0000 S 0 0 0 0 0 0 0 0 0 -1.2500 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2500 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 2.3167 0.8375 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6833 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6750 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9458 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1208 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6750 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 3 13 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 10 4 1 0 0 0 11 6 3 0 0 0 12 2 1 0 0 0 13 10 1 0 0 0 14 16 1 0 0 0 15 10 2 0 0 0 16 3 1 0 0 0 17 5 2 0 0 0 18 5 1 0 0 0 19 8 1 0 0 0 20 9 1 0 0 0 21 7 1 0 0 0 22 12 1 0 0 0 23 20 1 0 0 0 8 3 1 0 0 0 21 22 1 0 0 0 M END > 5.69897000433602 > 5.69897000433602 $$$$ SciTegic01161211263D 44 51 0 0 0 0 999 V2000 8.5861 -15.6750 0.0000 N 0 0 8.5849 -16.5023 0.0000 C 0 0 9.2997 -16.9152 0.0000 N 0 0 9.2979 -15.2622 0.0000 C 0 0 10.0133 -15.6713 0.0000 C 0 0 10.0182 -16.5024 0.0000 C 0 0 10.8101 -16.7546 0.0000 N 0 0 11.2946 -16.0793 0.0000 N 0 0 10.8022 -15.4100 0.0000 C 0 0 9.2955 -14.4372 0.0000 N 0 0 11.0503 -14.6283 0.0000 C 0 0 11.8577 -14.4531 0.0000 C 0 0 10.7426 -13.2369 0.0000 C 0 0 10.4960 -14.0219 0.0000 C 0 0 11.0673 -17.5354 0.0000 C 0 0 2 0 0 0 10.5168 -18.1511 0.0000 C 0 0 10.7733 -18.9314 0.0000 C 0 0 11.5807 -19.1025 0.0000 C 0 0 2 0 0 0 12.1313 -18.4868 0.0000 C 0 0 11.8744 -17.7000 0.0000 C 0 0 11.8365 -19.8811 0.0000 N 0 0 11.2836 -20.4947 0.0000 C 0 0 11.5371 -21.2760 0.0000 C 0 0 12.3439 -21.4501 0.0000 N 0 0 12.8968 -20.8365 0.0000 C 0 0 12.6429 -20.0488 0.0000 C 0 0 11.5522 -13.0571 0.0000 C 0 0 12.1027 -13.6669 0.0000 C 0 0 12.8528 -13.3317 0.0000 N 0 0 12.7659 -12.5147 0.0000 C 0 0 11.9620 -12.3451 0.0000 N 0 0 13.3782 -11.9618 0.0000 C 0 0 14.1632 -12.2156 0.0000 C 0 0 14.3320 -13.0211 0.0000 C 0 0 15.1162 -13.2750 0.0000 C 0 0 15.7294 -12.7219 0.0000 C 0 0 15.5533 -11.9115 0.0000 C 0 0 14.7694 -11.6614 0.0000 C 0 0 14.5926 -10.8555 0.0000 O 0 0 15.2021 -10.2995 0.0000 C 0 0 12.5975 -22.2352 0.0000 C 0 0 12.0444 -22.8473 0.0000 C 0 0 11.2626 -23.1015 0.0000 C 0 0 11.8748 -23.6546 0.0000 C 0 0 15 7 1 6 21 22 1 0 4 1 1 0 4 10 1 0 5 6 1 0 11 12 2 0 12 28 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 18 21 1 1 27 28 2 0 2 3 1 0 27 13 1 0 3 6 2 0 13 14 2 0 14 11 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 27 1 0 9 11 1 0 30 32 1 0 15 16 1 0 32 33 1 0 1 2 2 0 33 34 2 0 5 4 2 0 34 35 1 0 6 7 1 0 35 36 2 0 7 8 1 0 36 37 1 0 8 9 2 0 37 38 2 0 38 33 1 0 9 5 1 0 38 39 1 0 15 20 1 0 39 40 1 0 16 17 1 0 24 41 1 0 17 18 1 0 41 42 1 0 43 42 1 0 44 43 1 0 42 44 1 0 18 19 1 0 19 20 1 0 M END > 7.04095860767891 > 7.88605664769316 $$$$ SciTegic06011109532D 35 38 0 0 0 0 999 V2000 7.6284 -2.3257 0.0000 C 0 0 7.6291 -3.1538 0.0000 C 0 0 8.3461 -3.5634 0.0000 N 0 0 9.0628 -3.1500 0.0000 C 0 0 9.0580 -2.3188 0.0000 N 0 0 8.3405 -1.9088 0.0000 C 0 0 8.3361 -1.0826 0.0000 N 0 0 9.0500 -0.6678 0.0000 C 0 0 9.7638 -1.0784 0.0000 C 0 0 10.4773 -0.6643 0.0000 C 0 0 10.4734 0.1628 0.0000 C 0 0 9.7500 0.5741 0.0000 C 0 0 9.0395 0.1535 0.0000 C 0 0 11.1954 -1.0719 0.0000 Cl 0 0 11.1867 0.5828 0.0000 O 0 0 11.9056 0.1723 0.0000 C 0 0 12.6148 0.5922 0.0000 C 0 0 13.3317 0.1792 0.0000 C 0 0 14.0446 0.5984 0.0000 C 0 0 14.0396 1.4255 0.0000 C 0 0 13.3158 1.8317 0.0000 C 0 0 12.6057 1.4143 0.0000 C 0 0 14.7632 0.1875 0.0000 F 0 0 6.9183 -3.5669 0.0000 C 0 0 6.9150 -1.9171 0.0000 C 0 0 6.2044 -2.3307 0.0000 N 0 0 5.4910 -1.9220 0.0000 O 0 0 4.7804 -2.3356 0.0000 C 0 0 4.0670 -1.9270 0.0000 C 0 0 3.3565 -2.3405 0.0000 N 0 0 2.6467 -1.9299 0.0000 C 0 0 1.9382 -2.3398 0.0000 C 0 0 1.9368 -3.1624 0.0000 O 0 0 2.6502 -3.5731 0.0000 C 0 0 3.3648 -3.1615 0.0000 C 0 0 16 17 1 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 1 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 1 0 30 31 1 0 6 7 1 0 11 15 1 0 3 4 2 0 15 16 1 0 7 8 1 0 30 35 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 M END > 7.16749108729376 > 6.13076828026902 $$$$ CDK 9/16/09,9:56 33 37 0 0 0 0 0 0 0 0999 V2000 -5.3942 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 -1.9424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 -1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -0.6022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -2.0924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -0.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 0.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 2.8910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 2.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -0.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 -0.7363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 M END > 6.96257350205938 > 7.26760624017703 $$$$ SciTegic06181209252D 22 24 0 0 0 0 999 V2000 -1.8187 -3.1875 0.0000 Br 0 0 2.4682 0.1125 0.0000 O 0 0 2.4682 1.7625 0.0000 O 0 0 -0.3897 1.7625 0.0000 N 0 0 -1.1042 0.5250 0.0000 N 0 0 -0.3897 -0.7125 0.0000 N 0 0 0.3248 0.5250 0.0000 C 0 0 0.3248 1.3500 0.0000 C 0 0 -0.3897 0.1125 0.0000 C 0 0 1.7537 0.5250 0.0000 C 0 0 1.7537 1.3500 0.0000 C 0 0 1.0392 0.1125 0.0000 C 0 0 1.0392 1.7625 0.0000 C 0 0 -1.1042 1.3500 0.0000 C 0 0 -1.1042 -1.1250 0.0000 C 0 0 -1.1042 -1.9500 0.0000 C 0 0 -1.8187 -0.7125 0.0000 C 0 0 -1.8187 -2.3625 0.0000 C 0 0 -2.5331 -1.1250 0.0000 C 0 0 -2.5331 -1.9500 0.0000 C 0 0 2.4682 -0.7125 0.0000 C 0 0 2.4682 2.5875 0.0000 C 0 0 1 18 1 0 2 10 1 0 2 21 1 0 3 11 1 0 3 22 1 0 4 8 1 0 4 14 2 0 5 9 2 0 5 14 1 0 6 9 1 0 6 15 1 0 7 8 2 0 7 9 1 0 7 12 1 0 8 13 1 0 10 11 1 0 10 12 2 0 11 13 2 0 15 16 2 0 15 17 1 0 16 18 1 0 17 19 2 0 18 20 2 0 19 20 1 0 M END > 11.2218487496164 > 7.15490195998574 $$$$ 11280715422D 1 1.00000 0.00000 0 37 40 0 0 0 999 V2000 -0.0708 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0.6417 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 3.4667 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 4.2917 2.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0.6417 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7833 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 2.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0.6292 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2208 -0.4792 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 2.7667 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 3.6208 0.0000 S 0 0 0 0 0 0 0 0 0 2.7667 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9333 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 1.3417 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6375 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3500 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 3.8792 4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9333 -1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 2.0417 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 0.3583 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3417 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7833 -0.9000 0.0000 N 0 0 3 0 0 0 0 0 0 -2.2208 -2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0625 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4917 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7833 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2208 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 11 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 3 2 0 0 0 9 4 1 0 0 0 10 4 2 0 0 0 11 17 1 0 0 0 12 2 1 0 0 0 13 7 1 0 0 0 14 5 1 0 0 0 15 7 2 0 0 0 16 14 3 0 0 0 17 29 1 0 0 0 18 3 1 0 0 0 19 21 1 0 0 0 20 13 1 0 0 0 21 23 2 0 0 0 22 9 2 0 0 0 23 12 1 0 0 0 24 8 1 0 0 0 25 20 1 0 0 0 26 25 2 0 0 0 27 18 1 0 0 0 28 20 2 0 0 0 29 31 2 0 0 0 30 19 1 0 0 0 31 23 1 0 0 0 32 34 1 0 0 0 33 15 1 0 0 0 34 26 1 0 0 0 35 32 1 0 0 0 36 32 1 0 0 0 37 33 1 0 0 0 15 10 1 0 0 0 22 5 1 0 0 0 17 19 2 0 0 0 27 24 2 0 0 0 M END > 7.3767507096021 > 7.08092190762393 $$$$ 11280715422D 1 1.00000 0.00000 0 46 51 0 0 0 999 V2000 0.3542 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0.9917 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9083 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -1.6917 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2708 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9917 0.5083 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5458 -0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 2.2542 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9083 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2.9000 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1708 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4333 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7375 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2.8875 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8333 -1.2292 0.0000 N 0 0 0 0 0 0 0 0 0 -4.0625 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1708 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 2.2417 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3208 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 0.5208 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.6167 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1250 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5458 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 4.8167 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5458 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5000 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9708 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2208 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9958 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5458 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0792 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1750 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 6.0417 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 6.1917 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 14 1 0 0 0 18 21 2 0 0 0 19 24 2 0 0 0 20 7 2 0 0 0 21 9 1 0 0 0 22 27 1 0 0 0 23 19 1 0 0 0 24 15 1 0 0 0 25 22 1 0 0 0 26 14 2 0 0 0 27 30 2 0 0 0 28 19 1 0 0 0 29 16 1 0 0 0 30 21 1 0 0 0 31 25 1 0 0 0 32 12 1 0 0 0 33 31 1 0 0 0 34 36 2 0 0 0 35 23 2 0 0 0 36 24 1 0 0 0 37 34 1 0 0 0 38 28 1 0 0 0 39 32 1 0 0 0 40 33 2 0 0 0 41 33 1 0 0 0 42 38 2 0 0 0 43 39 1 0 0 0 44 40 1 0 0 0 45 41 2 0 0 0 46 45 1 0 0 0 12 8 1 0 0 0 20 4 1 0 0 0 22 16 2 0 0 0 37 28 2 0 0 0 42 35 1 0 0 0 46 44 2 0 0 0 M END > 6.00436480540245 > 5.94538694544311 $$$$ CDK 9/16/09,10:0 57 64 0 0 0 0 0 0 0 0999 V2000 -5.6852 -14.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -15.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 -15.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 -15.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -14.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 -13.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -16.2742 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -13.7882 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 -15.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 -15.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 -15.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 -16.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -16.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -16.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -15.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 -15.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -15.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 -15.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -14.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -14.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -14.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -14.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -14.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -13.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -13.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -16.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -16.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -17.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -17.7680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -17.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -16.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -17.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -14.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -18.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -18.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -19.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 -19.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -19.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -18.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -20.6695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 -21.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 -22.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 -22.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -21.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -20.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -17.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -18.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 -23.0870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 -23.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -24.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -24.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -24.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 -23.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -25.5048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 -26.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -25.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 -25.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 27 28 1 0 0 0 0 13 14 2 0 0 0 0 28 29 2 0 0 0 0 3 7 1 0 0 0 0 29 30 1 0 0 0 0 14 15 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 18 26 1 0 0 0 0 3 4 2 0 0 0 0 30 32 1 0 0 0 0 15 16 2 0 0 0 0 10 33 2 0 0 0 0 16 11 1 0 0 0 0 32 34 1 0 0 0 0 5 8 1 0 0 0 0 34 35 2 0 0 0 0 15 17 1 0 0 0 0 35 36 1 0 0 0 0 17 18 2 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 4 9 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 40 41 1 0 0 0 0 18 21 1 0 0 0 0 20 19 2 0 0 0 0 19 17 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 37 40 1 0 0 0 0 2 3 1 0 0 0 0 39 46 1 0 0 0 0 21 22 1 0 0 0 0 46 47 1 0 0 0 0 10 11 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 24 25 2 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 25 20 1 0 0 0 0 51 54 1 0 0 0 0 6 1 1 0 0 0 0 54 55 1 0 0 0 0 12 13 1 0 0 0 0 54 56 2 0 0 0 0 26 27 2 0 0 0 0 54 57 2 0 0 0 0 M END > 7.24412514432751 > 7.14266750356873 $$$$ SciTegic01161211232D 26 27 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 C 0 0 4.9319 -2.0991 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 N 0 0 2.6003 -3.7467 0.0000 C 0 0 2.6056 -5.2467 0.0000 C 0 0 3.9072 -5.9922 0.0000 C 0 0 5.2037 -5.2377 0.0000 C 0 0 5.1985 -3.7377 0.0000 C 0 0 6.4941 -2.9802 0.0000 S 0 0 6.4882 -1.7802 0.0000 C 0 0 3.8969 -2.9922 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 8.9941 -1.4947 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 3 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 2 0 20 13 1 0 11 21 2 0 21 5 1 0 21 22 1 0 22 23 2 0 23 3 1 0 23 24 1 0 24 25 1 0 M END > 6.11918640771921 > 6.11918640771921 $$$$ SciTegic04151115542D 36 40 0 0 0 0 999 V2000 11.5652 -20.1791 0.0000 C 0 0 11.5641 -21.0065 0.0000 C 0 0 12.2789 -21.4194 0.0000 C 0 0 12.2771 -19.7664 0.0000 C 0 0 12.9925 -20.1755 0.0000 C 0 0 12.9932 -21.0023 0.0000 C 0 0 13.7085 -21.4133 0.0000 N 0 0 14.4236 -20.9985 0.0000 C 0 0 14.4188 -20.1686 0.0000 N 0 0 13.7029 -19.7613 0.0000 C 0 0 13.6985 -18.9364 0.0000 N 0 0 14.4108 -18.5201 0.0000 C 0 0 15.1228 -18.9322 0.0000 C 0 0 15.8346 -18.5166 0.0000 C 0 0 15.8307 -17.6907 0.0000 C 0 0 15.1090 -17.2822 0.0000 C 0 0 14.4002 -17.7002 0.0000 C 0 0 16.5511 -18.9256 0.0000 Cl 0 0 16.5424 -17.2735 0.0000 O 0 0 17.2596 -17.6812 0.0000 C 0 0 17.9713 -17.2640 0.0000 C 0 0 18.6865 -17.6744 0.0000 C 0 0 19.3978 -17.2579 0.0000 C 0 0 19.3927 -16.4320 0.0000 C 0 0 18.6705 -16.0244 0.0000 C 0 0 17.9622 -16.4433 0.0000 C 0 0 20.1147 -17.6660 0.0000 F 0 0 10.9001 -19.6904 0.0000 C 0 0 10.9012 -18.8654 0.0000 C 0 0 10.1169 -18.6095 0.0000 C 0 0 9.6311 -19.2763 0.0000 C 0 0 10.1152 -19.9444 0.0000 S 0 0 8.8061 -19.2753 0.0000 C 0 0 8.3945 -18.5603 0.0000 O 0 0 8.3927 -19.9892 0.0000 N 0 0 7.5677 -19.9881 0.0000 O 0 0 17 12 1 0 5 4 2 0 14 18 1 0 8 9 1 0 15 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 31 32 1 0 12 13 2 0 3 6 2 0 29 30 1 0 13 14 1 0 6 7 1 0 14 15 2 0 28 29 2 0 30 31 2 0 32 28 1 0 1 28 1 0 1 2 2 0 31 33 1 0 15 16 1 0 33 34 2 0 7 8 2 0 33 35 1 0 16 17 2 0 35 36 1 0 M END > 8.65757731917779 > 8.45593195564972 $$$$ SciTegic01161211253D 30 32 0 0 0 0 999 V2000 10.7900 -3.2138 0.0000 C 0 0 9.9629 -3.2338 0.0000 C 0 0 9.5685 -3.9590 0.0000 C 0 0 10.0001 -4.6646 0.0000 C 0 0 10.8303 -4.6404 0.0000 C 0 0 11.2209 -3.9148 0.0000 C 0 0 12.0456 -3.8912 0.0000 C 0 0 12.4375 -3.1652 0.0000 C 0 0 13.2621 -3.1416 0.0000 C 0 0 13.6540 -2.4156 0.0000 O 0 0 13.6949 -3.8440 0.0000 O 0 0 14.4787 -2.3920 0.0000 C 0 0 14.9114 -3.0944 0.0000 C 0 0 15.7361 -3.0707 0.0000 N 0 0 16.2404 -3.7209 0.0000 C 0 0 17.0174 -3.4436 0.0000 C 0 0 16.9938 -2.6189 0.0000 N 0 0 16.2022 -2.3865 0.0000 C 0 0 15.9243 -1.6097 0.0000 C 0 0 16.0091 -4.5128 0.0000 N 0 3 15.2084 -4.7091 0.0000 O 0 5 16.5801 -5.1097 0.0000 O 0 0 8.7438 -3.9799 0.0000 O 0 0 8.3132 -3.2762 0.0000 C 0 0 7.4885 -3.2971 0.0000 C 0 0 7.0613 -2.5916 0.0000 C 0 0 6.2374 -2.6121 0.0000 C 0 0 5.8423 -3.3374 0.0000 C 0 0 6.2773 -4.0434 0.0000 C 0 0 7.0999 -4.0194 0.0000 C 0 0 6 7 1 0 15 16 2 0 3 4 2 0 7 8 2 0 14 15 1 0 16 17 1 0 18 14 1 0 8 9 1 0 18 19 1 0 4 5 1 0 15 20 1 0 9 10 1 0 2 3 1 0 20 21 1 0 20 22 2 0 9 11 2 0 3 23 1 0 5 6 2 0 23 24 1 0 10 12 1 0 24 25 1 0 6 1 1 0 25 26 2 0 12 13 1 0 26 27 1 0 1 2 2 0 27 28 2 0 13 14 1 0 28 29 1 0 17 18 2 0 29 30 2 0 30 25 1 0 M CHG 2 20 1 21 -1 M END > 5.89619627904404 > 5.46092390120722 $$$$ 11280715132D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 1.2417 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7292 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -0.8042 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4333 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8958 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4708 -0.3042 0.0000 N 0 0 3 0 0 0 0 0 0 -1.3708 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0.7292 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.2042 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2417 -1.7000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8583 -0.5167 0.0000 N 0 0 0 0 0 0 0 0 0 1.7667 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3208 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3458 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4458 -0.9042 0.0000 C 0 0 3 0 0 0 0 0 0 -2.9583 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.2042 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7917 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3208 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3167 0.1208 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.0458 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3708 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9958 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 2.2542 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9458 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0083 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4958 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 5 3 0 0 0 5 8 1 0 0 0 6 1 1 0 0 0 7 19 1 0 0 0 8 12 1 0 0 0 9 2 1 0 0 0 10 2 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 3 1 0 0 0 14 10 1 0 0 0 15 6 1 0 0 0 16 15 2 0 0 0 17 8 2 0 0 0 18 7 1 0 0 0 19 4 1 0 0 0 20 9 2 0 0 0 21 16 1 0 0 0 22 14 2 0 0 0 23 21 1 0 0 0 24 7 1 0 0 0 25 24 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 28 15 1 0 0 0 29 18 1 0 0 0 30 18 1 0 0 0 31 27 1 0 0 0 32 26 1 0 0 0 11 9 1 0 0 0 22 20 1 0 0 0 31 21 2 0 0 0 30 25 1 0 0 0 M END > 7.18708664335714 > 6.93181413825384 $$$$ 11280715542D 1 1.00000 0.00000 0 48 53 0 0 0 999 V2000 1.0523 -6.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0.6735 -6.1068 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1520 -6.0718 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5269 -5.3454 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3524 -5.3104 0.0000 S 0 0 3 0 0 0 0 0 0 -1.3899 -6.1328 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3177 -4.4811 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1797 -5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 3.9018 -7.5261 0.0000 C 0 0 0 0 0 0 0 0 0 3.9008 -8.3533 0.0000 C 0 0 0 0 0 0 0 0 0 4.6151 -8.7661 0.0000 C 0 0 0 0 0 0 0 0 0 4.6134 -7.1134 0.0000 C 0 0 0 0 0 0 0 0 0 5.3282 -7.5228 0.0000 C 0 0 0 0 0 0 0 0 0 5.3288 -8.3492 0.0000 C 0 0 0 0 0 0 0 0 0 6.0436 -8.7602 0.0000 N 0 0 0 0 0 0 0 0 0 6.7585 -8.3458 0.0000 C 0 0 0 0 0 0 0 0 0 6.7539 -7.5161 0.0000 N 0 0 0 0 0 0 0 0 0 6.0384 -7.1089 0.0000 C 0 0 0 0 0 0 0 0 0 6.0342 -6.2840 0.0000 N 0 0 0 0 0 0 0 0 0 6.7466 -5.8678 0.0000 C 0 0 0 0 0 0 0 0 0 7.4603 -6.2767 0.0000 C 0 0 0 0 0 0 0 0 0 8.1721 -5.8612 0.0000 C 0 0 0 0 0 0 0 0 0 8.1684 -5.0354 0.0000 C 0 0 0 0 0 0 0 0 0 7.4468 -4.6267 0.0000 C 0 0 0 0 0 0 0 0 0 6.7380 -5.0445 0.0000 C 0 0 0 0 0 0 0 0 0 8.8803 -4.6183 0.0000 O 0 0 0 0 0 0 0 0 0 9.5974 -5.0263 0.0000 C 0 0 0 0 0 0 0 0 0 10.3091 -4.6092 0.0000 C 0 0 0 0 0 0 0 0 0 11.0240 -5.0197 0.0000 C 0 0 0 0 0 0 0 0 0 11.7353 -4.6033 0.0000 C 0 0 0 0 0 0 0 0 0 11.7304 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 11.0083 -3.3697 0.0000 C 0 0 0 0 0 0 0 0 0 10.3000 -3.7885 0.0000 C 0 0 0 0 0 0 0 0 0 3.1872 -7.1139 0.0000 C 0 0 0 0 0 0 0 0 0 3.1005 -6.2936 0.0000 C 0 0 0 0 0 0 0 0 0 2.2933 -6.1224 0.0000 C 0 0 0 0 0 0 0 0 0 1.8811 -6.8370 0.0000 C 0 0 0 0 0 0 0 0 0 2.4334 -7.4498 0.0000 O 0 0 0 0 0 0 0 0 0 8.8885 -6.2705 0.0000 C 0 0 3 0 0 0 0 0 0 9.2995 -5.5551 0.0000 F 0 0 0 0 0 0 0 0 0 8.4802 -6.9873 0.0000 F 0 0 0 0 0 0 0 0 0 9.6049 -6.6797 0.0000 F 0 0 0 0 0 0 0 0 0 12.4522 -5.0116 0.0000 F 0 0 0 0 0 0 0 0 0 -2.5566 -4.5344 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3832 -4.4946 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8318 -5.1919 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4480 -5.9306 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6227 -5.9668 0.0000 C 0 0 0 0 0 0 0 0 0 23 24 2 0 0 0 12 9 2 0 0 0 24 25 1 0 0 0 25 20 2 0 0 0 1 2 1 0 0 0 23 26 1 0 0 0 5 7 2 0 0 0 26 27 1 0 0 0 13 14 1 0 0 0 27 28 1 0 0 0 3 4 1 0 0 0 28 29 2 0 0 0 14 15 2 0 0 0 29 30 1 0 0 0 5 8 1 0 0 0 30 31 2 0 0 0 15 16 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 16 17 2 0 0 0 9 34 1 0 0 0 34 35 2 0 0 0 4 5 1 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 9 10 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 34 1 0 0 0 37 1 1 0 0 0 18 19 1 0 0 0 22 39 1 0 0 0 2 3 1 0 0 0 39 40 1 0 0 0 19 20 1 0 0 0 39 41 1 0 0 0 10 11 2 0 0 0 39 42 1 0 0 0 20 21 1 0 0 0 30 43 1 0 0 0 11 14 1 0 0 0 8 44 2 0 0 0 21 22 2 0 0 0 44 45 1 0 0 0 5 6 2 0 0 0 45 46 2 0 0 0 22 23 1 0 0 0 46 47 1 0 0 0 13 12 1 0 0 0 47 48 2 0 0 0 48 8 1 0 0 0 M END > 7.72124639904717 > 7.52287874528034 $$$$ 08180812472D 1 1.00000 0.00000 0 28 32 0 0 0 999 V2000 11.7695 -9.7716 0.0000 N 0 0 0 0 0 0 0 0 0 12.4885 -9.3591 0.0000 C 0 0 0 0 0 0 0 0 0 12.4885 -8.5296 0.0000 N 0 0 0 0 0 0 0 0 0 11.7695 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 11.0550 -9.3591 0.0000 N 0 0 3 0 0 0 0 0 0 11.0550 -8.5250 0.0000 C 0 0 0 0 0 0 0 0 0 10.2617 -8.2672 0.0000 C 0 0 0 0 0 0 0 0 0 9.7713 -8.9420 0.0000 C 0 0 0 0 0 0 0 0 0 10.2617 -9.6169 0.0000 C 0 0 0 0 0 0 0 0 0 11.7703 -7.2875 0.0000 N 0 0 0 0 0 0 0 0 0 12.4852 -6.8758 0.0000 C 0 0 0 0 0 0 0 0 0 13.1981 -7.2917 0.0000 C 0 0 0 0 0 0 0 0 0 13.1947 -5.6417 0.0000 N 0 0 0 0 0 0 0 0 0 12.4832 -6.0552 0.0000 C 0 0 0 0 0 0 0 0 0 13.9138 -6.0547 0.0000 C 0 0 0 0 0 0 0 0 0 13.9090 -6.8784 0.0000 C 0 0 0 0 0 0 0 0 0 14.6908 -7.1377 0.0000 C 0 0 0 0 0 0 0 0 0 15.1790 -6.4741 0.0000 C 0 0 0 0 0 0 0 0 0 14.6988 -5.8049 0.0000 N 0 0 0 0 0 0 0 0 0 10.0068 -7.4825 0.0000 C 0 0 3 0 0 0 0 0 0 10.5589 -6.8694 0.0000 C 0 0 0 0 0 0 0 0 0 9.1999 -7.3109 0.0000 C 0 0 0 0 0 0 0 0 0 8.9463 -8.9420 0.0000 C 0 0 0 0 0 0 0 0 0 8.4575 -8.2770 0.0000 N 0 0 0 0 0 0 0 0 0 7.6728 -8.5319 0.0000 N 0 0 0 0 0 0 0 0 0 7.6728 -9.3569 0.0000 C 0 0 0 0 0 0 0 0 0 8.4575 -9.6118 0.0000 O 0 0 0 0 0 0 0 0 0 7.0055 -9.8419 0.0000 C 0 0 0 0 0 0 0 0 0 15 13 1 0 0 0 5 1 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 7 20 1 0 0 0 3 4 2 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 20 22 1 0 0 0 5 6 1 0 0 0 8 23 1 0 0 0 23 24 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 23 1 0 0 0 6 4 1 0 0 0 26 28 1 0 0 0 M END > 6.82390874094432 > 6.30102999566398 $$$$ SciTegic05231210502D 39 44 0 0 1 0 999 V2000 5.9065 -0.2510 0.0000 O 0 0 5.1528 0.0845 0.0000 C 0 0 5.0666 0.9050 0.0000 O 0 0 5.7340 1.3899 0.0000 C 0 0 1 0 0 0 5.7340 2.2149 0.0000 C 0 0 6.5187 2.4699 0.0000 N 0 0 7.0036 1.8024 0.0000 C 0 0 1 0 0 0 6.5187 1.1350 0.0000 C 0 0 7.8286 1.8024 0.0000 C 0 0 8.6536 1.8024 0.0000 C 0 0 9.4786 1.8024 0.0000 C 0 0 9.9635 2.4699 0.0000 C 0 0 10.7481 2.2149 0.0000 C 0 0 11.4626 2.6274 0.0000 N 0 0 12.1771 2.2149 0.0000 C 0 0 12.1771 1.3899 0.0000 N 0 0 11.4626 0.9774 0.0000 C 0 0 11.4626 0.1524 0.0000 N 0 0 12.1771 -0.2601 0.0000 C 0 0 12.8915 0.1524 0.0000 C 0 0 13.6060 -0.2601 0.0000 C 0 0 13.6060 -1.0851 0.0000 C 0 0 14.3205 -1.4976 0.0000 C 0 0 14.3205 -2.3226 0.0000 C 0 0 15.0350 -2.7351 0.0000 C 0 0 15.0350 -3.5601 0.0000 C 0 0 14.3205 -3.9726 0.0000 C 0 0 13.6060 -3.5601 0.0000 C 0 0 13.6060 -2.7351 0.0000 C 0 0 12.8915 -1.4976 0.0000 C 0 0 12.1771 -1.0851 0.0000 C 0 0 10.7481 1.3899 0.0000 C 0 0 9.9635 1.1350 0.0000 S 0 0 4.4854 -0.4004 0.0000 N 0 0 4.5716 -1.2209 0.0000 C 0 0 3.9042 -1.7058 0.0000 C 0 0 3.1505 -1.3702 0.0000 O 0 0 3.0643 -0.5497 0.0000 C 0 0 3.7317 -0.0648 0.0000 C 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 7 9 1 6 9 10 3 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 22 30 1 0 30 31 2 0 19 31 1 0 17 32 2 0 13 32 1 0 32 33 1 0 11 33 1 0 2 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 34 39 1 0 M END > 6.61978875828839 > 7.22184874961636 $$$$ CDK 9/16/09,9:56 39 43 0 0 0 0 0 0 0 0999 V2000 -4.7341 -8.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 -8.8231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -8.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 -7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 -7.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -8.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -8.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -8.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -8.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -7.4825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 -7.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -8.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -8.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -8.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -7.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -7.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -6.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -6.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -6.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 -6.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 -5.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -4.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -5.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -3.9893 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 -4.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 -5.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -5.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -6.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -7.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 -7.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -7.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -6.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -7.6166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4048 -7.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4134 -6.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1322 -6.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -6.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -5.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0015 -4.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 5 34 1 6 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 2 0 0 0 0 16 17 1 0 0 0 0 35 37 1 0 0 0 0 8 9 2 0 0 0 0 37 38 1 0 0 0 0 17 18 1 0 0 0 0 38 39 1 0 0 0 0 M END > 6.85078088734462 > 6.86966623150499 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 3.3777 2.2834 0.0000 C 0 0 3.3766 1.4560 0.0000 C 0 0 4.0914 1.0431 0.0000 C 0 0 4.8078 1.4565 0.0000 C 0 0 4.8050 2.2870 0.0000 C 0 0 4.0896 2.6961 0.0000 C 0 0 5.5194 1.0425 0.0000 C 0 0 5.4916 0.2176 0.0000 N 0 0 6.2674 -0.0632 0.0000 N 0 0 6.7742 0.5879 0.0000 C 0 0 6.3115 1.2709 0.0000 C 0 0 7.5977 0.5622 0.0000 C 0 0 7.9857 -0.1671 0.0000 C 0 0 8.8095 -0.1946 0.0000 C 0 0 9.2462 0.5063 0.0000 C 0 0 8.8532 1.2366 0.0000 C 0 0 8.0306 1.2605 0.0000 C 0 0 6.4915 -0.8573 0.0000 C 0 0 5.9848 -1.5083 0.0000 N 0 0 6.4473 -2.1915 0.0000 C 0 0 7.2400 -1.9626 0.0000 C 0 0 7.2672 -1.1381 0.0000 S 0 0 6.1666 -2.9672 0.0000 O 0 0 2.6632 2.6957 0.0000 C 0 0 10.0708 0.4802 0.0000 F 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.69680394257951 > 5.45222529461218 $$$$ SciTegic02291217272D 34 37 0 0 0 0 999 V2000 13.0124 -1.8252 0.0000 N 0 0 13.0112 -2.6526 0.0000 C 0 0 13.7261 -3.0655 0.0000 N 0 0 14.4426 -2.6522 0.0000 C 0 0 14.4397 -1.8215 0.0000 C 0 0 13.7243 -1.4123 0.0000 C 0 0 13.7219 -0.5873 0.0000 N 0 0 15.1578 -3.0635 0.0000 O 0 0 15.8717 -2.6499 0.0000 C 0 0 16.5835 -3.0617 0.0000 C 0 0 17.2969 -2.6488 0.0000 C 0 0 17.2961 -1.8228 0.0000 C 0 0 16.5758 -1.4115 0.0000 C 0 0 15.8654 -1.8269 0.0000 C 0 0 13.0061 -0.1768 0.0000 C 0 0 13.0070 0.6475 0.0000 C 0 0 12.2920 1.0578 0.0000 C 0 0 11.5778 0.6431 0.0000 C 0 0 11.5829 -0.1862 0.0000 C 0 0 12.2983 -0.5929 0.0000 C 0 0 10.8710 -0.6035 0.0000 Cl 0 0 10.8614 1.0525 0.0000 O 0 0 10.8579 1.8776 0.0000 C 0 0 11.5707 2.2932 0.0000 C 0 0 12.2883 1.8814 0.0000 C 0 0 13.0006 2.2963 0.0000 C 0 0 12.9975 3.1222 0.0000 C 0 0 12.2761 3.5316 0.0000 C 0 0 11.5668 3.1142 0.0000 C 0 0 13.7167 1.8865 0.0000 F 0 0 16.5716 -0.5865 0.0000 N 0 0 17.2841 -0.1703 0.0000 C 0 0 17.2799 0.6548 0.0000 O 0 0 18.0007 -0.5792 0.0000 C 0 0 4 8 1 0 16 17 1 0 17 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 2 0 15 16 2 0 32 34 1 0 M END > 6.96657624451305 > 6.86966623150499 $$$$ SciTegic04151115542D 25 28 0 0 0 0 999 V2000 10.2076 -9.5906 0.0000 N 0 0 10.9231 -9.1777 0.0000 C 0 0 10.9202 -8.3482 0.0000 N 0 0 10.2058 -7.9396 0.0000 C 0 0 9.4936 -9.1781 0.0000 N 0 0 9.4903 -8.3503 0.0000 C 0 0 8.7027 -8.0975 0.0000 C 0 0 8.2180 -8.7694 0.0000 C 0 0 8.7075 -9.4371 0.0000 C 0 0 10.2051 -7.1157 0.0000 N 0 0 10.9183 -6.7031 0.0000 C 0 0 8.2994 -7.3790 0.0000 C 0 0 7.4738 -7.3740 0.0000 N 0 0 7.0667 -6.6548 0.0000 C 0 0 6.2449 -6.6479 0.0000 C 0 0 5.8239 -7.3583 0.0000 C 0 0 6.2310 -8.0774 0.0000 C 0 0 7.0591 -8.0862 0.0000 C 0 0 4.9999 -7.3501 0.0000 N 0 0 11.6296 -7.1149 0.0000 C 0 0 12.3422 -6.7030 0.0000 C 0 0 12.3420 -5.8781 0.0000 C 0 0 11.6232 -5.4670 0.0000 C 0 0 10.9133 -5.8811 0.0000 C 0 0 11.6196 -4.6429 0.0000 Cl 0 0 7 12 1 0 5 1 1 0 12 13 1 0 13 14 1 0 2 3 1 0 3 4 2 0 6 7 2 0 7 8 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 9 2 0 16 19 1 0 9 5 1 0 11 20 2 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 11 1 0 1 2 2 0 23 25 1 0 M END > 8.04575749056067 > 8.39794000867204 $$$$ 11280715502D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 -1.2931 -24.9875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2943 -25.8148 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5794 -26.2277 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5812 -24.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0.1341 -24.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0.1349 -25.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0.8502 -26.2216 0.0000 N 0 0 0 0 0 0 0 0 0 1.5652 -25.8069 0.0000 C 0 0 0 0 0 0 0 0 0 1.5605 -24.9769 0.0000 N 0 0 0 0 0 0 0 0 0 0.8446 -24.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0.8402 -23.7447 0.0000 N 0 0 0 0 0 0 0 0 0 1.5525 -23.3284 0.0000 C 0 0 0 0 0 0 0 0 0 2.2681 -23.7426 0.0000 C 0 0 0 0 0 0 0 0 0 2.9799 -23.3270 0.0000 C 0 0 0 0 0 0 0 0 0 2.9760 -22.5011 0.0000 C 0 0 0 0 0 0 0 0 0 2.2543 -22.0926 0.0000 C 0 0 0 0 0 0 0 0 0 1.5455 -22.5106 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0077 -24.5751 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7220 -24.9878 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4366 -24.5755 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7218 -25.8128 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1542 -24.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2470 -21.2676 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6877 -22.0839 0.0000 F 0 0 0 0 0 0 0 0 0 -4.8692 -23.7510 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8703 -22.9260 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5854 -22.5145 0.0000 N 0 0 3 0 0 0 0 0 0 -5.5822 -21.6906 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2986 -21.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -7.0156 -21.6892 0.0000 O 0 0 0 0 0 0 0 0 0 -7.0147 -22.5151 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2969 -22.9311 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 12 13 1 0 0 0 3 6 2 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 M END > 8.82390874094432 > 9.30102999566398 $$$$ 11280715522D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -4.3473 2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3484 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6336 1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9172 2.0440 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9200 2.8745 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6354 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2020 1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0632 1.6316 0.0000 F 0 0 0 0 0 0 0 0 0 -1.4882 2.0462 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7731 1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7765 0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0622 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0.6526 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0.6486 1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0662 2.0506 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4916 0.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3683 0.4034 0.0000 N 0 0 0 0 0 0 0 0 0 1.3707 -0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0.6558 -0.8341 0.0000 N 0 0 0 0 0 0 0 0 0 0.6579 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 1.3741 -2.0696 0.0000 N 0 0 0 0 0 0 0 0 0 2.0842 -0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 2.0891 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 2.7961 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 3.5083 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 4.2208 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9375 0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 5.6495 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 5.6453 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 4.9232 1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 4.2142 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 6.3661 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 7.0784 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 7.7950 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 7.0742 1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 8.5073 0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 9.2239 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 9.9363 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 10.6528 0.0422 0.0000 O 0 0 0 0 0 0 0 0 0 9.9321 1.2761 0.0000 O 0 0 0 0 0 0 0 0 0 10.6570 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 19 20 2 0 0 0 9 10 1 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 18 2 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 1 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 2 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 15 10 1 0 0 0 28 32 1 0 0 0 3 4 2 0 0 0 32 33 1 0 0 0 11 16 1 0 0 0 33 34 1 0 0 0 2 8 1 0 0 0 33 35 2 0 0 0 13 17 1 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 17 18 1 0 0 0 37 38 1 0 0 0 7 9 1 0 0 0 38 39 1 0 0 0 18 19 1 0 0 0 38 40 2 0 0 0 4 5 1 0 0 0 39 41 1 0 0 0 M END > 7.50863830616573 > 7.53760200210104 $$$$ CDK 9/16/09,9:50 26 28 0 0 0 0 0 0 0 0999 V2000 8.3486 -1.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3474 -2.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -2.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7787 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7758 -1.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0604 -0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4866 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4834 -0.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -2.6007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0580 -0.1247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3423 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3432 1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6283 1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6346 -0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2074 -0.1409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 1.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 3.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 3.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2026 -1.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 5 7 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 6 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 7 26 1 0 0 0 0 M END > 7.38721614328026 > 6.11013827874181 $$$$ SciTegic01161211233D 40 45 0 0 0 0 999 V2000 3.7497 -6.1319 0.0000 N 0 0 4.4662 -5.7185 0.0000 C 0 0 4.4633 -4.8880 0.0000 N 0 0 3.7479 -4.4789 0.0000 C 0 0 3.0349 -5.7190 0.0000 C 0 0 3.0362 -4.8901 0.0000 C 0 0 2.2482 -4.6327 0.0000 S 0 0 1.7599 -5.3026 0.0000 C 0 0 2.2462 -5.9739 0.0000 C 0 0 3.7461 -3.6539 0.0000 N 0 0 0.9349 -5.3014 0.0000 C 0 0 0.1083 -5.2958 0.0000 C 0 0 -0.7166 -5.2902 0.0000 C 0 0 2 0 0 0 -1.1984 -4.6149 0.0000 C 0 0 -1.9847 -4.8646 0.0000 C 0 0 2 0 0 0 -1.9903 -5.6896 0.0000 C 0 0 -1.2074 -5.9497 0.0000 N 0 0 -2.6955 -4.4458 0.0000 O 0 0 -2.6886 -3.6208 0.0000 C 0 0 -3.3996 -3.2024 0.0000 N 0 0 -1.9707 -3.2143 0.0000 O 0 0 -3.3911 -2.3755 0.0000 C 0 0 -4.0980 -1.9572 0.0000 C 0 0 -4.8183 -2.3602 0.0000 O 0 0 -4.8272 -3.1861 0.0000 C 0 0 -4.1158 -3.6090 0.0000 C 0 0 4.4597 -3.2398 0.0000 C 0 0 5.1719 -3.6537 0.0000 C 0 0 5.8850 -3.2403 0.0000 C 0 0 5.8837 -2.4144 0.0000 C 0 0 5.1633 -2.0037 0.0000 C 0 0 4.4531 -2.4194 0.0000 C 0 0 6.6002 -3.6516 0.0000 Cl 0 0 6.5967 -1.9994 0.0000 O 0 0 7.3137 -2.4093 0.0000 C 0 0 7.3126 -3.2344 0.0000 N 0 0 8.0971 -3.4905 0.0000 O 0 0 8.5830 -2.8235 0.0000 C 0 0 8.0988 -2.1554 0.0000 C 0 0 9.4080 -2.8245 0.0000 C 0 0 18 19 1 0 9 5 1 0 20 19 1 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 13 14 1 0 28 29 1 0 2 3 1 0 29 30 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 6 7 1 0 29 33 1 0 14 15 1 0 30 34 1 0 34 35 1 0 35 36 2 0 15 16 1 0 16 17 1 0 17 13 1 0 7 8 1 0 15 18 1 6 36 37 1 0 37 38 1 0 38 39 2 0 39 35 1 0 8 9 2 0 38 40 1 0 M END > 6.39794000867204 > 6.43179827593301 $$$$ SciTegic01161211273D 40 46 0 0 0 0 999 V2000 3.6569 -17.7125 0.0000 N 0 0 3.6557 -18.5398 0.0000 C 0 0 4.3706 -18.9527 0.0000 N 0 0 4.3688 -17.2997 0.0000 C 0 0 5.0841 -17.7088 0.0000 C 0 0 5.0890 -18.5399 0.0000 C 0 0 5.8809 -18.7921 0.0000 N 0 0 6.3655 -18.1168 0.0000 N 0 0 5.8730 -17.4475 0.0000 C 0 0 4.3663 -16.4747 0.0000 N 0 0 6.1212 -16.6658 0.0000 C 0 0 6.9285 -16.4906 0.0000 C 0 0 5.8135 -15.2744 0.0000 C 0 0 5.5668 -16.0594 0.0000 C 0 0 6.1382 -19.5729 0.0000 C 0 0 2 0 0 0 5.5876 -20.1886 0.0000 C 0 0 5.8441 -20.9689 0.0000 C 0 0 6.6515 -21.1400 0.0000 C 0 0 2 0 0 0 7.2021 -20.5243 0.0000 C 0 0 6.9452 -19.7375 0.0000 C 0 0 6.9073 -21.9186 0.0000 N 0 0 6.3544 -22.5322 0.0000 C 0 0 6.6080 -23.3135 0.0000 C 0 0 7.4147 -23.4876 0.0000 N 0 0 7.9676 -22.8740 0.0000 C 0 0 7.7137 -22.0863 0.0000 C 0 0 6.6230 -15.0946 0.0000 C 0 0 7.1736 -15.7044 0.0000 C 0 0 7.9237 -15.3692 0.0000 N 0 0 7.8367 -14.5522 0.0000 C 0 0 7.0329 -14.3826 0.0000 N 0 0 8.4490 -13.9993 0.0000 C 0 0 9.2340 -14.2531 0.0000 C 0 0 9.4029 -15.0586 0.0000 C 0 0 10.1870 -15.3125 0.0000 C 0 0 10.8003 -14.7594 0.0000 C 0 0 10.6241 -13.9490 0.0000 C 0 0 9.8402 -13.6989 0.0000 C 0 0 9.6635 -12.8930 0.0000 O 0 0 10.2730 -12.3370 0.0000 C 0 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 7 1 6 21 22 1 0 4 1 1 0 4 10 1 0 5 6 1 0 11 12 2 0 12 28 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 18 21 1 1 27 28 2 0 2 3 1 0 27 13 1 0 3 6 2 0 13 14 2 0 14 11 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 27 1 0 9 11 1 0 30 32 1 0 15 16 1 0 32 33 1 0 1 2 2 0 33 34 2 0 5 4 2 0 34 35 1 0 6 7 1 0 35 36 2 0 7 8 1 0 36 37 1 0 8 9 2 0 37 38 2 0 38 33 1 0 9 5 1 0 38 39 1 0 15 20 1 0 39 40 1 0 M END > 6.47495519296316 > 7.35654732351381 $$$$ 11280715212D 1 1.00000 0.00000 0 34 36 0 0 0 999 V2000 2.8042 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 3.5667 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.3375 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 3.5667 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 2.0417 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 3.5667 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0.5125 -1.5042 0.0000 N 0 0 0 0 0 0 0 0 0 5.1042 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8667 -1.0625 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2500 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8542 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 4.3375 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 5.8542 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7833 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2500 -2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 5.0917 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 6.6250 -0.6167 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.3292 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3083 -1.9417 0.0000 N 0 0 3 0 0 0 0 0 0 6.6250 1.1500 0.0000 F 0 0 0 0 0 0 0 0 0 0.5167 -3.2667 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5458 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3083 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0833 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5125 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5458 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0833 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 23 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 14 2 0 0 0 23 25 2 0 0 0 24 15 1 0 0 0 25 18 1 0 0 0 26 29 1 0 0 0 27 19 1 0 0 0 28 12 1 0 0 0 29 21 1 0 0 0 30 26 1 0 0 0 31 26 1 0 0 0 32 28 1 0 0 0 33 30 1 0 0 0 34 31 1 0 0 0 8 12 1 0 0 0 4 17 1 0 0 0 19 15 2 0 0 0 M END > 5.72 > 5.10790539730952 $$$$ SciTegic04151115542D 26 29 0 0 0 0 999 V2000 1.6643 -16.7319 0.0000 N 0 0 2.3798 -16.3192 0.0000 C 0 0 2.3771 -15.4896 0.0000 N 0 0 1.6625 -15.0810 0.0000 C 0 0 0.9504 -16.3196 0.0000 N 0 0 0.9470 -15.4917 0.0000 C 0 0 0.1593 -15.2389 0.0000 C 0 0 -0.3253 -15.9109 0.0000 C 0 0 0.1641 -16.5785 0.0000 C 0 0 1.6618 -14.2570 0.0000 N 0 0 2.3752 -13.8444 0.0000 C 0 0 -0.2440 -14.5204 0.0000 C 0 0 -1.0695 -14.5153 0.0000 N 0 0 -1.4767 -13.7961 0.0000 C 0 0 -2.2985 -13.7891 0.0000 C 0 0 -2.7195 -14.4996 0.0000 C 0 0 -2.3123 -15.2188 0.0000 C 0 0 -1.4843 -15.2276 0.0000 C 0 0 -3.5434 -14.4914 0.0000 N 0 0 3.0863 -14.2562 0.0000 C 0 0 3.7991 -13.8443 0.0000 C 0 0 3.7988 -13.0195 0.0000 C 0 0 3.0799 -12.6083 0.0000 C 0 0 2.3701 -13.0224 0.0000 C 0 0 3.0763 -11.7843 0.0000 Cl 0 0 4.5128 -14.2561 0.0000 Cl 0 0 5 1 1 0 12 13 1 0 13 14 1 0 2 3 1 0 3 4 2 0 6 7 2 0 7 8 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 9 2 0 16 19 1 0 9 5 1 0 11 20 2 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 11 1 0 1 2 2 0 23 25 1 0 7 12 1 0 21 26 1 0 M END > 6.88605664769316 > 7.46852108295774 $$$$ 11280715512D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 7.6402 -10.9416 0.0000 C 0 0 0 0 0 0 0 0 0 7.6391 -11.7690 0.0000 C 0 0 0 0 0 0 0 0 0 8.3539 -12.1819 0.0000 C 0 0 0 0 0 0 0 0 0 9.0703 -11.7685 0.0000 C 0 0 0 0 0 0 0 0 0 9.0675 -10.9380 0.0000 C 0 0 0 0 0 0 0 0 0 8.3521 -10.5289 0.0000 C 0 0 0 0 0 0 0 0 0 9.7855 -12.1799 0.0000 C 0 0 0 0 0 0 0 0 0 6.9243 -12.1809 0.0000 F 0 0 0 0 0 0 0 0 0 10.4993 -11.7663 0.0000 O 0 0 0 0 0 0 0 0 0 11.2144 -12.1777 0.0000 C 0 0 0 0 0 0 0 0 0 11.2110 -13.0011 0.0000 C 0 0 0 0 0 0 0 0 0 11.9253 -13.4124 0.0000 C 0 0 0 0 0 0 0 0 0 12.6401 -12.9987 0.0000 C 0 0 0 0 0 0 0 0 0 12.6361 -12.1694 0.0000 C 0 0 0 0 0 0 0 0 0 11.9213 -11.7619 0.0000 C 0 0 0 0 0 0 0 0 0 10.4959 -13.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 13.3558 -13.4091 0.0000 N 0 0 0 0 0 0 0 0 0 13.3582 -14.2341 0.0000 C 0 0 0 0 0 0 0 0 0 12.6433 -14.6466 0.0000 N 0 0 0 0 0 0 0 0 0 12.6454 -15.4708 0.0000 C 0 0 0 0 0 0 0 0 0 13.3616 -15.8821 0.0000 N 0 0 0 0 0 0 0 0 0 14.0717 -14.6402 0.0000 C 0 0 0 0 0 0 0 0 0 14.0766 -15.4607 0.0000 C 0 0 0 0 0 0 0 0 0 14.7836 -14.2234 0.0000 C 0 0 0 0 0 0 0 0 0 15.4958 -13.8042 0.0000 C 0 0 0 0 0 0 0 0 0 16.2083 -13.3875 0.0000 C 0 0 0 0 0 0 0 0 0 16.9250 -13.7992 0.0000 C 0 0 0 0 0 0 0 0 0 17.6370 -13.3832 0.0000 C 0 0 0 0 0 0 0 0 0 17.6328 -12.5569 0.0000 C 0 0 0 0 0 0 0 0 0 16.9107 -12.1484 0.0000 C 0 0 0 0 0 0 0 0 0 16.2017 -12.5667 0.0000 C 0 0 0 0 0 0 0 0 0 16.9032 -11.3234 0.0000 N 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 2 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 15 10 1 0 0 0 30 32 1 0 0 0 M END > 7.3767507096021 > 7.35654732351381 $$$$ SciTegic06141115222D 43 48 0 0 0 0 999 V2000 4.4266 -5.4662 0.0000 C 0 0 4.4208 -4.6411 0.0000 N 0 0 6.6618 -7.3940 0.0000 C 0 0 6.2812 -8.1345 0.0000 C 0 0 6.7318 -8.8321 0.0000 C 0 0 7.4886 -7.3507 0.0000 C 0 0 7.9411 -8.0454 0.0000 C 0 0 7.5624 -8.7861 0.0000 C 0 0 8.0144 -9.4823 0.0000 N 0 0 8.8449 -9.4390 0.0000 C 0 0 9.2215 -8.6937 0.0000 N 0 0 8.7672 -8.0006 0.0000 C 0 0 9.1421 -7.2596 0.0000 N 0 0 9.9713 -7.2136 0.0000 C 0 0 10.4230 -7.9074 0.0000 C 0 0 11.2514 -7.8619 0.0000 C 0 0 11.6270 -7.1204 0.0000 C 0 0 11.1681 -6.4231 0.0000 C 0 0 10.3413 -6.4721 0.0000 C 0 0 12.4561 -7.0733 0.0000 O 0 0 12.9113 -7.7678 0.0000 C 0 0 13.7404 -7.7208 0.0000 C 0 0 14.1924 -8.4164 0.0000 C 0 0 15.0207 -8.3699 0.0000 C 0 0 15.3954 -7.6278 0.0000 C 0 0 14.9355 -6.9312 0.0000 C 0 0 14.1087 -6.9813 0.0000 C 0 0 6.2107 -6.6967 0.0000 C 0 0 6.5094 -5.9220 0.0000 C 0 0 5.8650 -5.3984 0.0000 C 0 0 5.1677 -5.8494 0.0000 C 0 0 5.3814 -6.6519 0.0000 O 0 0 15.4756 -9.0646 0.0000 F 0 0 5.1352 -4.2192 0.0000 C 0 0 5.1315 -3.3976 0.0000 C 0 0 4.4158 -2.9861 0.0000 S 0 3 3.7021 -3.4024 0.0000 C 0 0 3.7043 -4.2303 0.0000 C 0 0 4.4131 -2.1556 0.0000 O 0 5 11.7054 -8.5572 0.0000 C 0 0 12.1544 -9.2523 0.0000 F 0 0 12.4018 -8.1049 0.0000 F 0 0 11.0105 -9.0120 0.0000 F 0 0 20 21 1 0 10 11 2 0 21 22 1 0 7 6 1 0 22 23 2 0 11 12 1 0 23 24 1 0 12 7 2 0 24 25 2 0 6 3 2 0 25 26 1 0 12 13 1 0 26 27 2 0 27 22 1 0 3 4 1 0 3 28 1 0 28 29 2 0 13 14 1 0 14 15 2 0 7 8 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 28 1 0 31 1 1 0 15 16 1 0 24 33 1 0 2 34 1 0 4 5 2 0 16 17 2 0 8 9 2 0 17 18 1 0 5 8 1 0 2 38 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 18 19 2 0 36 39 1 0 19 14 1 0 16 40 1 0 9 10 1 0 40 41 1 0 17 20 1 0 40 42 1 0 1 2 1 0 40 43 1 0 M CHG 2 36 1 39 -1 M END > 7.05060999335509 > 6.85078088734462 $$$$ 02060813472D 1 1.00000 0.00000 0 35 40 0 0 0 999 V2000 13.2097 -29.1832 0.0000 C 0 0 0 0 0 0 0 0 0 13.2097 -27.8493 0.0000 C 0 0 0 0 0 0 0 0 0 12.7227 -28.5162 0.0000 C 0 0 0 0 0 0 0 0 0 12.9536 -27.0636 0.0000 C 0 0 0 0 0 0 0 0 0 13.9913 -28.1054 0.0000 C 0 0 0 0 0 0 0 0 0 13.9913 -28.9271 0.0000 N 0 0 3 0 0 0 0 0 0 14.7084 -29.3422 0.0000 N 0 0 0 0 0 0 0 0 0 15.4215 -28.9271 0.0000 C 0 0 0 0 0 0 0 0 0 15.4215 -28.1054 0.0000 N 0 0 0 0 0 0 0 0 0 14.7084 -27.6904 0.0000 C 0 0 0 0 0 0 0 0 0 14.7084 -26.8686 0.0000 N 0 0 0 0 0 0 0 0 0 15.4215 -26.4536 0.0000 C 0 0 0 0 0 0 0 0 0 16.1345 -26.8686 0.0000 C 0 0 0 0 0 0 0 0 0 16.1345 -25.2168 0.0000 C 0 0 0 0 0 0 0 0 0 15.4214 -25.6318 0.0000 C 0 0 0 0 0 0 0 0 0 16.8476 -25.6318 0.0000 C 0 0 0 0 0 0 0 0 0 16.8476 -26.4536 0.0000 C 0 0 0 0 0 0 0 0 0 17.6333 -26.7097 0.0000 C 0 0 0 0 0 0 0 0 0 18.1161 -26.0427 0.0000 N 0 0 0 0 0 0 0 0 0 17.6333 -25.3757 0.0000 N 0 0 3 0 0 0 0 0 0 17.8852 -24.5900 0.0000 C 0 0 0 0 0 0 0 0 0 18.7000 -24.4616 0.0000 C 0 0 0 0 0 0 0 0 0 19.2220 -25.1014 0.0000 C 0 0 0 0 0 0 0 0 0 20.0368 -24.9730 0.0000 C 0 0 0 0 0 0 0 0 0 20.3295 -24.2049 0.0000 C 0 0 0 0 0 0 0 0 0 19.8115 -23.5652 0.0000 C 0 0 0 0 0 0 0 0 0 18.9967 -23.6935 0.0000 C 0 0 0 0 0 0 0 0 0 20.5548 -25.6127 0.0000 F 0 0 0 0 0 0 0 0 0 12.1466 -26.8919 0.0000 N 0 0 3 0 0 0 0 0 0 11.8928 -26.1083 0.0000 C 0 0 0 0 0 0 0 0 0 11.0896 -25.9354 0.0000 C 0 0 0 0 0 0 0 0 0 10.5340 -26.5458 0.0000 N 0 0 3 0 0 0 0 0 0 10.7872 -27.3321 0.0000 C 0 0 0 0 0 0 0 0 0 11.5960 -27.5079 0.0000 C 0 0 0 0 0 0 0 0 0 9.7310 -26.3718 0.0000 C 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 5 2 2 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 2 4 1 0 0 0 32 35 1 0 0 0 M END > 6.76955107862173 > 6.92081875395237 $$$$ SciTegic06011109532D 37 40 0 0 0 0 999 V2000 1.5855 -8.4859 0.0000 C 0 0 1.5863 -9.3154 0.0000 C 0 0 2.3045 -9.7257 0.0000 N 0 0 3.0225 -9.3116 0.0000 C 0 0 3.0178 -8.4789 0.0000 N 0 0 2.2364 -8.0683 0.0000 C 0 0 2.2945 -7.2404 0.0000 N 0 0 3.0098 -6.8249 0.0000 C 0 0 3.7247 -7.2364 0.0000 C 0 0 4.4394 -6.8215 0.0000 C 0 0 4.4355 -5.9928 0.0000 C 0 0 3.7110 -5.5809 0.0000 C 0 0 2.9993 -6.0023 0.0000 C 0 0 5.1588 -7.2298 0.0000 Cl 0 0 5.1502 -5.5721 0.0000 O 0 0 5.8702 -5.9833 0.0000 C 0 0 6.5808 -5.5627 0.0000 C 0 0 7.2989 -5.9766 0.0000 C 0 0 8.0130 -5.5566 0.0000 C 0 0 8.0080 -4.7280 0.0000 C 0 0 7.2829 -4.3211 0.0000 C 0 0 6.5717 -4.7393 0.0000 C 0 0 8.7330 -5.9682 0.0000 F 0 0 0.8743 -9.7292 0.0000 C 0 0 0.8709 -8.0766 0.0000 C 0 0 0.1591 -8.4908 0.0000 C 0 0 -0.5556 -8.0814 0.0000 C 0 0 0.1619 -9.3143 0.0000 F 0 0 -0.5585 -7.2578 0.0000 O 0 0 -1.2674 -8.4958 0.0000 N 0 0 -1.9821 -8.0864 0.0000 C 0 0 -2.6939 -8.5006 0.0000 C 0 0 -3.4085 -8.0913 0.0000 N 0 0 -3.4989 -7.2708 0.0000 C 0 0 -4.3050 -7.1022 0.0000 C 0 0 -4.7144 -7.8170 0.0000 C 0 0 -4.1611 -8.4269 0.0000 C 0 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 13 8 1 0 26 28 1 0 1 2 2 0 27 29 2 0 10 14 1 0 27 30 1 0 6 7 1 0 30 31 1 0 11 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 33 34 1 0 15 16 1 0 7 8 1 0 16 17 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 33 1 0 M END > 8.52287874528034 > 7.72124639904717 $$$$ SciTegic01161211262D 41 47 0 0 0 0 999 V2000 10.6621 2.8225 0.0000 C 0 0 10.6610 1.9945 0.0000 N 0 0 12.0905 2.8262 0.0000 C 0 0 11.3746 3.2356 0.0000 N 0 0 12.0934 1.9950 0.0000 C 0 0 11.3793 1.5849 0.0000 C 0 0 11.5486 0.7790 0.0000 N 0 0 12.3675 0.6910 0.0000 N 0 0 12.7040 1.4425 0.0000 C 0 0 12.8040 3.2417 0.0000 N 0 0 13.5268 1.4371 0.0000 C 0 0 13.9346 0.7179 0.0000 C 0 0 14.7647 2.1454 0.0000 C 0 0 13.9412 2.1473 0.0000 C 0 0 15.1775 1.4253 0.0000 C 0 0 14.7585 0.7147 0.0000 C 0 0 16.0617 0.4251 0.0000 C 0 0 15.9829 1.2464 0.0000 N 0 0 16.7730 0.0059 0.0000 C 0 0 16.7655 -0.8197 0.0000 C 0 0 16.0466 -1.2214 0.0000 C 0 0 16.0388 -2.0463 0.0000 C 0 0 16.7506 -2.4664 0.0000 C 0 0 17.4717 -2.0557 0.0000 C 0 0 17.4760 -1.2323 0.0000 C 0 0 10.8428 0.3507 0.0000 C 0 0 10.1190 0.7500 0.0000 C 0 0 9.4153 0.3252 0.0000 C 0 0 9.4291 -0.5007 0.0000 C 0 0 1 0 0 0 10.1529 -0.9000 0.0000 C 0 0 10.8628 -0.4735 0.0000 C 0 0 8.7218 -0.9291 0.0000 C 0 0 7.9996 -0.5271 0.0000 C 0 0 7.2942 -0.9492 0.0000 C 0 0 7.3049 -1.7752 0.0000 N 0 0 8.0272 -2.1772 0.0000 C 0 0 8.7388 -1.7533 0.0000 C 0 0 15.3365 -0.8002 0.0000 O 0 0 15.3462 0.0253 0.0000 N 0 0 14.6167 -1.2046 0.0000 C 0 0 6.5959 -2.1982 0.0000 C 0 0 8 9 2 0 17 19 1 0 9 5 1 0 19 20 1 0 4 1 1 0 20 21 2 0 3 10 1 0 21 22 1 0 5 6 2 0 22 23 2 0 2 6 1 0 23 24 1 0 11 12 2 0 24 25 2 0 25 20 1 0 26 27 1 0 12 16 1 0 15 13 1 0 5 3 1 0 13 14 2 0 14 11 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 32 33 1 0 9 11 1 0 15 16 2 0 1 2 2 0 3 4 2 0 6 7 1 0 7 8 1 0 32 37 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 29 32 1 1 7 26 1 6 16 39 1 0 21 38 1 0 39 17 1 0 17 18 2 0 38 40 1 0 18 15 1 0 35 41 1 0 M END > 7.23657200643706 > 7.26760624017703 $$$$ SciTegic04151115542D 26 29 0 0 0 0 999 V2000 1.5563 -24.1868 0.0000 N 0 0 2.2719 -23.7740 0.0000 C 0 0 2.2690 -22.9444 0.0000 N 0 0 1.5545 -22.5358 0.0000 C 0 0 0.8423 -23.7744 0.0000 N 0 0 0.8390 -22.9465 0.0000 C 0 0 0.0511 -22.6937 0.0000 C 0 0 -0.4336 -23.3657 0.0000 C 0 0 0.0559 -24.0334 0.0000 C 0 0 1.5538 -21.7118 0.0000 N 0 0 2.2671 -21.2991 0.0000 C 0 0 2.9783 -21.7110 0.0000 C 0 0 2.9719 -20.0629 0.0000 C 0 0 2.2621 -20.4771 0.0000 C 0 0 3.6909 -20.4741 0.0000 C 0 0 3.6945 -21.2948 0.0000 C 0 0 -0.3522 -21.9751 0.0000 C 0 0 -1.1778 -21.9701 0.0000 N 0 0 -1.5849 -21.2507 0.0000 C 0 0 -2.4069 -21.2438 0.0000 C 0 0 -2.8279 -21.9544 0.0000 C 0 0 -2.4208 -22.6736 0.0000 C 0 0 -1.5925 -22.6824 0.0000 C 0 0 -3.6519 -21.9462 0.0000 N 0 0 4.4096 -21.7044 0.0000 C 0 0 5.1190 -22.1158 0.0000 C 0 0 12 16 1 0 5 1 1 0 15 13 1 0 2 3 1 0 13 14 2 0 14 11 1 0 15 16 2 0 3 4 2 0 6 7 2 0 7 17 1 0 7 8 1 0 17 18 1 0 18 19 1 0 8 9 2 0 9 5 1 0 4 6 1 0 4 10 1 0 5 6 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 10 11 1 0 21 24 1 0 1 2 2 0 16 25 1 0 11 12 2 0 25 26 3 0 M END > 8 > 8.15490195998574 $$$$ CDK 6/4/10,11:42 17 18 0 0 0 0 0 0 0 0999 V2000 -4.4306 -9.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4318 -10.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 -10.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 -10.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 -9.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 -9.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 -10.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -10.4413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -10.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -10.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 -10.6991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 -10.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -9.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -9.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 -8.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 -9.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 -10.8559 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 5 16 1 0 0 0 0 7 8 2 0 0 0 0 2 17 1 0 0 0 0 M END > 7.04575749056067 > 6.3767507096021 $$$$ SciTegic01161211233D 39 44 0 0 0 0 999 V2000 3.9242 -27.4367 0.0000 N 0 0 4.6406 -27.0235 0.0000 C 0 0 4.6377 -26.1930 0.0000 N 0 0 3.9224 -25.7840 0.0000 C 0 0 3.2095 -27.0239 0.0000 C 0 0 3.2108 -26.1951 0.0000 C 0 0 2.4229 -25.9378 0.0000 S 0 0 1.9347 -26.6076 0.0000 C 0 0 2.4209 -27.2788 0.0000 C 0 0 3.9206 -24.9591 0.0000 N 0 0 1.1098 -26.6064 0.0000 C 0 0 0.2833 -26.6008 0.0000 C 0 0 -0.5415 -26.5952 0.0000 C 0 0 2 0 0 0 -1.0233 -25.9200 0.0000 C 0 0 -1.8095 -26.1696 0.0000 C 0 0 2 0 0 0 -1.8151 -26.9945 0.0000 C 0 0 -1.0323 -27.2547 0.0000 N 0 0 -2.5202 -25.7509 0.0000 O 0 0 -2.5133 -24.9261 0.0000 C 0 0 -3.2242 -24.5076 0.0000 N 0 0 -1.7955 -24.5196 0.0000 O 0 0 -3.2157 -23.6809 0.0000 C 0 0 -3.9225 -23.2626 0.0000 C 0 0 -4.6427 -23.6655 0.0000 O 0 0 -4.6516 -24.4913 0.0000 C 0 0 -3.9403 -24.9143 0.0000 C 0 0 4.6341 -24.5450 0.0000 C 0 0 5.3462 -24.9589 0.0000 C 0 0 6.0592 -24.5455 0.0000 C 0 0 6.0579 -23.7198 0.0000 C 0 0 5.3376 -23.3091 0.0000 C 0 0 4.6275 -23.7247 0.0000 C 0 0 6.7708 -23.3048 0.0000 S 0 0 7.4878 -23.7146 0.0000 C 0 0 7.4874 -24.5406 0.0000 C 0 0 8.2035 -24.9503 0.0000 C 0 0 8.9178 -24.5342 0.0000 C 0 0 8.9116 -23.7042 0.0000 C 0 0 8.1949 -23.2982 0.0000 N 0 0 8 9 2 0 18 19 1 0 9 5 1 0 20 19 1 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 13 14 1 0 28 29 1 0 2 3 1 0 29 30 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 6 7 1 0 30 33 1 0 33 34 1 0 14 15 1 0 15 16 1 0 34 35 2 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 2 0 7 8 1 0 37 38 1 0 15 18 1 6 38 39 2 0 39 34 1 0 M END > 5.78251605578609 > 6.65757731917779 $$$$ 08180812492D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 14.0976 -17.7996 0.0000 N 0 0 0 0 0 0 0 0 0 14.8169 -17.3861 0.0000 C 0 0 0 0 0 0 0 0 0 14.8138 -16.5551 0.0000 N 0 0 0 0 0 0 0 0 0 14.0957 -16.1463 0.0000 C 0 0 0 0 0 0 0 0 0 13.3846 -17.3867 0.0000 C 0 0 0 0 0 0 0 0 0 13.3861 -16.5575 0.0000 C 0 0 0 0 0 0 0 0 0 12.5983 -16.2993 0.0000 C 0 0 0 0 0 0 0 0 0 12.1095 -16.9700 0.0000 N 0 0 0 0 0 0 0 0 0 12.5957 -17.6415 0.0000 N 0 0 0 0 0 0 0 0 0 12.2018 -15.5758 0.0000 O 0 0 0 0 0 0 0 0 0 11.3771 -15.5573 0.0000 C 0 0 0 0 0 0 0 0 0 10.9807 -14.8339 0.0000 C 0 0 0 0 0 0 0 0 0 10.1559 -14.8154 0.0000 N 0 0 3 0 0 0 0 0 0 9.7557 -14.0901 0.0000 C 0 0 0 0 0 0 0 0 0 8.9346 -14.0697 0.0000 C 0 0 0 0 0 0 0 0 0 8.5024 -14.7728 0.0000 C 0 0 3 0 0 0 0 0 0 8.8975 -15.4981 0.0000 C 0 0 0 0 0 0 0 0 0 9.7248 -15.5202 0.0000 C 0 0 0 0 0 0 0 0 0 7.6778 -14.7511 0.0000 O 0 0 0 0 0 0 0 0 0 14.0925 -15.3214 0.0000 N 0 0 0 0 0 0 0 0 0 14.8053 -14.9060 0.0000 C 0 0 0 0 0 0 0 0 0 15.5190 -15.3193 0.0000 C 0 0 0 0 0 0 0 0 0 16.2314 -14.9047 0.0000 C 0 0 0 0 0 0 0 0 0 16.2286 -14.0788 0.0000 C 0 0 0 0 0 0 0 0 0 15.5076 -13.6693 0.0000 C 0 0 0 0 0 0 0 0 0 14.7981 -14.0862 0.0000 C 0 0 0 0 0 0 0 0 0 16.9410 -13.6626 0.0000 O 0 0 0 0 0 0 0 0 0 17.6575 -14.0714 0.0000 C 0 0 0 0 0 0 0 0 0 15.5014 -12.8443 0.0000 C 0 0 0 0 0 0 0 0 0 17.6563 -14.8966 0.0000 C 0 0 0 0 0 0 0 0 0 18.3720 -15.3053 0.0000 C 0 0 0 0 0 0 0 0 0 19.0853 -14.8891 0.0000 C 0 0 0 0 0 0 0 0 0 19.0783 -14.0598 0.0000 N 0 0 0 0 0 0 0 0 0 18.3620 -13.6548 0.0000 C 0 0 0 0 0 0 0 0 0 19.8024 -15.2968 0.0000 C 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 9 5 1 0 0 0 4 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 1 1 0 0 0 24 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 25 29 1 0 0 0 2 3 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 3 4 2 0 0 0 31 32 2 0 0 0 6 7 1 0 0 0 32 33 1 0 0 0 7 8 2 0 0 0 33 34 2 0 0 0 34 28 1 0 0 0 13 18 1 0 0 0 32 35 1 0 0 0 M END > 6.66554624884907 > 7.95860731484177 $$$$ SciTegic02291217272D 42 46 0 0 0 0 999 V2000 9.1986 -9.7833 0.0000 N 0 0 9.1974 -10.6107 0.0000 C 0 0 9.9122 -11.0235 0.0000 N 0 0 10.6287 -10.6102 0.0000 C 0 0 10.6258 -9.7797 0.0000 C 0 0 9.9104 -9.3705 0.0000 C 0 0 9.9080 -8.5455 0.0000 N 0 0 11.3438 -11.0216 0.0000 O 0 0 12.0576 -10.6079 0.0000 C 0 0 12.7694 -11.0198 0.0000 C 0 0 13.4827 -10.6068 0.0000 C 0 0 13.4819 -9.7809 0.0000 C 0 0 12.7617 -9.3697 0.0000 C 0 0 12.0513 -9.7850 0.0000 C 0 0 9.1923 -8.1352 0.0000 C 0 0 9.1932 -7.3109 0.0000 C 0 0 8.4783 -6.9006 0.0000 C 0 0 7.7641 -7.3153 0.0000 C 0 0 7.7692 -8.1446 0.0000 C 0 0 8.4846 -8.5511 0.0000 C 0 0 7.0574 -8.5617 0.0000 Cl 0 0 7.0478 -6.9059 0.0000 O 0 0 7.0443 -6.0809 0.0000 C 0 0 7.7570 -5.6653 0.0000 C 0 0 8.4746 -6.0772 0.0000 C 0 0 9.1868 -5.6623 0.0000 C 0 0 9.1837 -4.8364 0.0000 C 0 0 8.4624 -4.4272 0.0000 C 0 0 7.7532 -4.8444 0.0000 C 0 0 9.9028 -6.0720 0.0000 F 0 0 12.7575 -8.5447 0.0000 N 0 0 13.4699 -8.1286 0.0000 C 0 0 14.1864 -8.5375 0.0000 C 0 0 13.4657 -7.3036 0.0000 O 0 0 14.8988 -8.1213 0.0000 C 0 0 15.6154 -8.5302 0.0000 C 0 0 15.6181 -9.3552 0.0000 C 0 0 16.3338 -9.7640 0.0000 C 0 0 17.0472 -9.3478 0.0000 C 0 0 17.0403 -8.5186 0.0000 C 0 0 16.3240 -8.1135 0.0000 C 0 0 17.7643 -9.7557 0.0000 F 0 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 15 16 2 0 32 34 2 0 4 8 1 0 33 35 2 0 16 17 1 0 35 36 1 0 36 37 2 0 17 18 2 0 37 38 1 0 8 9 1 0 38 39 2 0 18 19 1 0 39 40 1 0 4 5 1 0 40 41 2 0 41 36 1 0 19 20 2 0 39 42 1 0 M END > 6.08565684288056 > 5.88840147511961 $$$$ CDK 6/4/10,11:42 27 29 0 0 0 0 0 0 0 0999 V2000 -4.1848 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 2.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 1.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 1.0436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 2.2784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 2.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 2.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -1.4252 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 1.4415 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 M END > 6.17392519729917 > 5.85078088734462 $$$$ 11280714452D 1 1.00000 0.00000 0 30 32 0 0 0 999 V2000 2.5542 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 6.1417 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 4.0000 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 4.7042 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 5.4125 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 6.1417 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 4.7000 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 6.8667 -1.5875 0.0000 C 0 0 3 0 0 0 0 0 0 6.8542 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 5.4292 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 6.8625 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 7.5875 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 3.2625 -2.0292 0.0000 O 0 0 0 0 0 0 0 0 0 7.5917 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 8.3000 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3917 -0.7792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.4042 -2.8625 0.0000 I 0 0 0 0 0 0 0 0 0 1.8417 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 9.0292 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 -5.3500 0.0000 I 0 0 0 0 0 0 0 0 0 9.0167 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 8.3042 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 9.7625 -3.2292 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.4375 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 8 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 5 1 0 0 0 7 9 1 0 0 0 8 13 2 0 0 0 9 6 2 0 0 0 10 4 2 0 0 0 11 3 1 0 0 0 12 14 3 0 0 0 13 6 1 0 0 0 14 11 1 0 0 0 15 18 2 0 0 0 16 1 2 0 0 0 17 11 1 0 0 0 18 16 1 0 0 0 19 2 2 0 0 0 20 17 1 0 0 0 21 17 2 0 0 0 22 7 1 0 0 0 23 10 1 0 0 0 24 4 1 0 0 0 25 27 2 0 0 0 26 18 1 0 0 0 27 21 1 0 0 0 28 20 2 0 0 0 29 25 1 0 0 0 30 13 1 0 0 0 10 15 1 0 0 0 3 7 2 0 0 0 25 28 1 0 0 0 M END > 6.24872089601666 > 5.6076548446388 $$$$ 11280715032D 1 1.00000 0.00000 0 28 29 0 0 0 999 V2000 -1.3458 3.4958 0.0000 N 0 3 0 0 0 0 0 0 0 -0.6333 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3458 4.3167 0.0000 O 0 5 0 0 0 0 0 0 0 -0.6333 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 5.8000 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0583 3.0833 0.0000 O 0 0 0 0 0 0 0 0 0 6.5167 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 2.2292 0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 5.8000 1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 2.9417 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0.0792 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 5.8000 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 1.5125 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 7.2292 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 7.2292 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 5.8042 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 -2.6792 0.0000 O 0 0 0 0 0 0 0 0 0 5.0875 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 4.3667 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 7.2292 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 9 1 0 0 0 6 25 1 0 0 0 7 1 2 0 0 0 8 6 1 0 0 0 9 13 1 0 0 0 10 6 2 0 0 0 11 5 2 0 0 0 12 4 1 0 0 0 13 18 2 0 0 0 14 8 1 0 0 0 15 22 1 0 0 0 16 12 1 0 0 0 17 12 2 0 0 0 18 17 1 0 0 0 19 14 2 0 0 0 20 16 2 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 19 1 0 0 0 24 15 1 0 0 0 25 27 1 0 0 0 26 5 1 0 0 0 27 26 1 0 0 0 28 24 1 0 0 0 13 20 1 0 0 0 23 15 2 0 0 0 M CHG 2 1 1 3 -1 M END > 6 > 6 $$$$ SciTegic 2D 31 35 0 0 0 0 999 V2000 7.5658 7.0125 0.0000 F 0 0 7.5658 6.1875 0.0000 C 0 0 8.2802 5.7750 0.0000 C 0 0 8.2802 4.9500 0.0000 C 0 0 7.5658 4.5375 0.0000 C 0 0 6.8513 4.9500 0.0000 C 0 0 6.1368 4.5375 0.0000 C 0 0 6.1368 3.7125 0.0000 O 0 0 5.4223 3.3000 0.0000 C 0 0 5.4223 2.4750 0.0000 C 0 0 4.7079 2.0625 0.0000 C 0 0 3.9934 2.4750 0.0000 C 0 0 3.2789 2.0625 0.0000 N 0 0 3.2789 1.2375 0.0000 C 0 0 3.9934 0.8250 0.0000 N 0 0 3.9934 0.0000 0.0000 C 0 0 3.2789 -0.4125 0.0000 N 0 0 2.5645 0.0000 0.0000 C 0 0 1.7798 -0.2549 0.0000 S 0 0 1.2949 0.4125 0.0000 C 0 0 1.7798 1.0799 0.0000 C 0 0 2.5645 0.8250 0.0000 C 0 0 0.4699 0.4125 0.0000 C 0 0 -0.0150 -0.2549 0.0000 C 0 0 -0.7996 0.0000 0.0000 C 0 0 -0.7996 0.8250 0.0000 C 0 0 -0.0150 1.0799 0.0000 O 0 0 3.9934 3.3000 0.0000 C 0 0 4.7079 3.7125 0.0000 C 0 0 4.7079 4.5375 0.0000 Cl 0 0 6.8513 5.7750 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 14 22 2 0 18 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 12 28 1 0 28 29 2 0 9 29 1 0 29 30 1 0 6 31 2 0 2 31 1 0 M END > 7.82390874094432 > 7.85387196432176 $$$$ 05080814032D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 -0.1586 -24.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0.5578 -24.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0.5550 -23.4755 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1604 -23.0664 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8734 -24.3065 0.0000 N 0 0 3 0 0 0 0 0 0 -0.8722 -23.4822 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6558 -23.2262 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1414 -23.8924 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6578 -24.5600 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1642 -22.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0.5484 -21.8256 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -22.2396 0.0000 C 0 0 0 0 0 0 0 0 0 1.2499 -20.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0.5407 -21.0071 0.0000 C 0 0 0 0 0 0 0 0 0 1.9712 -20.9987 0.0000 C 0 0 0 0 0 0 0 0 0 1.9740 -21.8204 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9095 -22.4412 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7162 -22.2685 0.0000 N 0 0 3 0 0 0 0 0 0 -2.9674 -21.4836 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7701 -21.3097 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3265 -21.9194 0.0000 C 0 0 3 0 0 0 0 0 0 -4.0743 -22.7059 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2658 -22.8828 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1325 -21.7435 0.0000 N 0 0 0 0 0 0 0 0 0 2.6910 -22.2285 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.6834 -20.5822 0.0000 O 0 0 0 0 0 0 0 0 0 2.6788 -19.7572 0.0000 C 0 0 0 0 0 0 0 0 0 3.3909 -19.3407 0.0000 C 0 0 0 0 0 0 0 0 0 4.1049 -19.7499 0.0000 N 0 3 0 0 0 0 0 0 0 4.8165 -19.3341 0.0000 C 0 0 0 0 0 0 0 0 0 4.8123 -18.5082 0.0000 C 0 0 0 0 0 0 0 0 0 4.0905 -18.0999 0.0000 C 0 0 0 0 0 0 0 0 0 3.3818 -18.5181 0.0000 C 0 0 0 0 0 0 0 0 0 4.1083 -20.5749 0.0000 O 0 5 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 1 2 2 0 0 0 16 25 1 0 0 0 11 12 2 0 0 0 15 26 1 0 0 0 12 16 1 0 0 0 26 27 1 0 0 0 5 1 1 0 0 0 27 28 1 0 0 0 15 13 1 0 0 0 28 29 2 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 13 14 2 0 0 0 30 31 2 0 0 0 14 11 1 0 0 0 31 32 1 0 0 0 15 16 2 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 29 34 1 0 0 0 M CHG 2 29 1 34 -1 M END > 7.15490195998574 > 7.74472749489669 $$$$ SciTegic04151115542D 39 44 0 0 0 0 999 V2000 1.3289 -3.1194 0.0000 N 0 0 2.0453 -2.7060 0.0000 C 0 0 2.0425 -1.8755 0.0000 N 0 0 1.3271 -1.4664 0.0000 C 0 0 0.6141 -2.7065 0.0000 N 0 0 0.6107 -1.8776 0.0000 C 0 0 -0.1787 -1.6246 0.0000 C 0 0 -0.6632 -2.2972 0.0000 C 0 0 -0.1732 -2.9658 0.0000 C 0 0 1.3264 -0.6414 0.0000 N 0 0 2.0406 -0.2283 0.0000 C 0 0 2.7526 -0.6406 0.0000 C 0 0 2.7462 1.0095 0.0000 C 0 0 2.0355 0.5947 0.0000 C 0 0 3.4660 0.5977 0.0000 C 0 0 3.4697 -0.2240 0.0000 C 0 0 4.2523 -0.4745 0.0000 C 0 0 4.7324 0.1925 0.0000 N 0 0 4.2457 0.8550 0.0000 N 0 0 4.6547 1.5714 0.0000 C 0 0 5.4797 1.5755 0.0000 C 0 0 5.8935 0.8614 0.0000 C 0 0 6.7177 0.8651 0.0000 C 0 0 7.1276 1.5821 0.0000 C 0 0 6.7072 2.2969 0.0000 C 0 0 5.8843 2.2897 0.0000 C 0 0 7.1334 0.1524 0.0000 F 0 0 -0.4368 -0.8410 0.0000 C 0 0 -1.4917 -2.2958 0.0000 N 0 0 -1.9029 -1.5807 0.0000 C 0 0 -2.7279 -1.5793 0.0000 O 0 0 -1.4892 -0.8669 0.0000 O 0 0 -3.1392 -0.8641 0.0000 C 0 0 -3.9642 -0.8627 0.0000 C 0 0 1 0 0 0 -4.3758 -0.1468 0.0000 N 0 0 -5.1972 -0.1434 0.0000 C 0 0 -5.6148 -0.8553 0.0000 C 0 0 -5.2047 -1.5723 0.0000 O 0 0 -4.3771 -1.5774 0.0000 C 0 0 17 18 2 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 1 2 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 23 27 1 0 5 1 1 0 7 28 1 0 15 13 1 0 8 29 1 0 2 3 1 0 29 30 1 0 13 14 2 0 30 31 1 0 14 11 1 0 30 32 2 0 15 16 2 0 31 33 1 0 34 33 1 6 34 35 1 0 3 4 2 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 34 39 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M END > 7.49485002168009 > 7.65757731917779 $$$$ 05080814032D 1 1.00000 0.00000 0 34 38 0 0 0 999 V2000 8.9077 -28.1189 0.0000 C 0 0 0 0 0 0 0 0 0 8.8453 -26.7830 0.0000 C 0 0 0 0 0 0 0 0 0 8.3913 -27.4736 0.0000 C 0 0 0 0 0 0 0 0 0 9.6425 -27.0015 0.0000 C 0 0 0 0 0 0 0 0 0 9.6797 -27.8282 0.0000 N 0 0 3 0 0 0 0 0 0 10.4129 -28.2076 0.0000 N 0 0 0 0 0 0 0 0 0 11.1097 -27.7614 0.0000 C 0 0 0 0 0 0 0 0 0 11.0683 -26.9317 0.0000 N 0 0 0 0 0 0 0 0 0 10.3346 -26.5561 0.0000 C 0 0 0 0 0 0 0 0 0 8.5540 -26.0111 0.0000 C 0 0 0 0 0 0 0 0 0 10.2939 -25.7321 0.0000 N 0 0 0 0 0 0 0 0 0 10.9872 -25.2849 0.0000 C 0 0 0 0 0 0 0 0 0 11.7218 -25.6659 0.0000 C 0 0 0 0 0 0 0 0 0 11.6354 -24.0181 0.0000 C 0 0 0 0 0 0 0 0 0 10.9457 -24.4669 0.0000 C 0 0 0 0 0 0 0 0 0 12.3761 -24.3952 0.0000 C 0 0 0 0 0 0 0 0 0 12.4116 -25.2167 0.0000 C 0 0 0 0 0 0 0 0 0 13.2038 -25.4368 0.0000 C 0 0 0 0 0 0 0 0 0 13.6581 -24.7514 0.0000 N 0 0 0 0 0 0 0 0 0 13.1465 -24.1077 0.0000 N 0 0 3 0 0 0 0 0 0 13.3674 -23.3128 0.0000 C 0 0 0 0 0 0 0 0 0 14.1662 -23.1065 0.0000 C 0 0 0 0 0 0 0 0 0 14.7425 -23.6962 0.0000 C 0 0 0 0 0 0 0 0 0 15.5407 -23.4906 0.0000 C 0 0 0 0 0 0 0 0 0 15.7622 -22.6949 0.0000 C 0 0 0 0 0 0 0 0 0 15.1794 -22.1050 0.0000 C 0 0 0 0 0 0 0 0 0 14.3834 -22.3138 0.0000 C 0 0 0 0 0 0 0 0 0 16.1184 -24.0796 0.0000 F 0 0 0 0 0 0 0 0 0 7.7400 -25.8774 0.0000 O 0 0 0 0 0 0 0 0 0 7.2172 -26.5156 0.0000 C 0 0 0 0 0 0 0 0 0 6.4031 -26.3819 0.0000 C 0 0 0 0 0 0 0 0 0 5.8802 -27.0201 0.0000 O 0 0 0 0 0 0 0 0 0 6.1118 -25.6101 0.0000 O 0 0 0 0 0 0 0 0 0 6.6346 -24.9718 0.0000 C 0 0 0 0 0 0 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 6 7 2 0 0 0 31 32 2 0 0 0 14 15 2 0 0 0 31 33 1 0 0 0 15 12 1 0 0 0 33 34 1 0 0 0 M END > 6.33724216831843 > 6.55284196865778 $$$$ 02060813472D 1 1.00000 0.00000 0 28 32 0 0 0 999 V2000 -4.6219 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2089 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8747 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2102 1.7144 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5389 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7978 -0.3812 0.0000 N 0 0 3 0 0 0 0 0 0 -3.2501 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4434 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1873 -0.0401 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7368 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4807 1.3551 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6727 1.5260 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1225 0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6152 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4205 2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0584 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3140 1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0.3528 0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 1.0204 1.0805 0.0000 N 0 0 0 0 0 0 0 0 0 0.7663 1.8650 0.0000 N 0 0 3 0 0 0 0 0 0 1.2524 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 2.0737 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 2.4051 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 3.2256 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 3.7127 2.2719 0.0000 C 0 0 0 0 0 0 0 0 0 3.3732 3.0297 0.0000 C 0 0 0 0 0 0 0 0 0 2.5537 3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 3.5605 0.8489 0.0000 F 0 0 0 0 0 0 0 0 0 13 17 1 0 0 0 2 3 1 0 0 0 16 14 1 0 0 0 6 7 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 2 0 0 0 1 6 1 0 0 0 8 9 1 0 0 0 2 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 9 10 2 0 0 0 20 21 1 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 5 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 M END > 7.09151498112135 > 7.05551732784983 $$$$ 11280715422D 1 1.00000 0.00000 0 43 47 0 0 0 999 V2000 0.0375 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3167 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6083 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 -1.6375 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6083 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8833 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 1.9500 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.5917 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5208 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9417 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0833 -0.5292 0.0000 N 0 0 3 0 0 0 0 0 0 1.3167 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3042 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8000 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 -6.3542 -1.2625 0.0000 S 0 0 0 0 0 0 0 0 0 -2.5208 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 1.9375 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 0.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3000 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4458 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 4.5167 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0833 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7208 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7250 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3542 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 4.6667 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5208 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7667 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.3667 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 5.9167 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 30 1 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 26 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 36 1 0 0 0 25 14 2 0 0 0 26 28 2 0 0 0 27 15 1 0 0 0 28 19 1 0 0 0 29 23 1 0 0 0 30 22 1 0 0 0 31 12 1 0 0 0 32 29 1 0 0 0 33 17 1 0 0 0 34 17 1 0 0 0 35 33 1 0 0 0 36 34 1 0 0 0 37 31 1 0 0 0 38 32 2 0 0 0 39 32 1 0 0 0 40 37 1 0 0 0 41 38 1 0 0 0 42 39 2 0 0 0 43 42 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 20 15 2 0 0 0 24 35 1 0 0 0 43 41 2 0 0 0 M END > 7.79588001734407 > 7.53760200210104 $$$$ 11280715052D 1 1.00000 0.00000 0 27 30 0 0 0 999 V2000 -0.1083 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8958 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8958 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1083 -4.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0.3750 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6083 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 -2.7667 0.0000 N 0 0 0 0 0 0 0 0 0 1.3542 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6083 -4.6042 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3208 -3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 2.1667 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6083 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1833 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8958 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3208 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8958 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8625 -4.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0.5417 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0.5417 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1875 0.3458 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.1750 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2667 -0.4750 0.0000 F 0 0 0 0 0 0 0 0 0 1.0125 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 1 2 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 8 2 0 0 0 11 3 2 0 0 0 12 6 1 0 0 0 13 10 1 0 0 0 14 9 1 0 0 0 15 6 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 12 2 0 0 0 19 15 1 0 0 0 20 5 2 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 16 1 0 0 0 24 19 2 0 0 0 25 21 1 0 0 0 26 10 1 0 0 0 27 14 1 0 0 0 4 3 1 0 0 0 13 14 2 0 0 0 11 18 1 0 0 0 21 16 1 0 0 0 M END > 7.38721614328026 > 6.52287874528034 $$$$ CDK 9/16/09,9:58 37 40 0 0 0 0 0 0 0 0999 V2000 16.8912 -28.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1781 -27.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4649 -28.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7517 -27.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0360 -28.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3214 -27.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6057 -28.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8910 -27.8775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1732 -27.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3009 -27.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4798 -28.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6478 -29.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6717 -30.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4001 -30.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3403 -29.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0692 -29.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0989 -30.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8297 -30.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5314 -30.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4977 -29.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7664 -29.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7334 -28.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4314 -27.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1638 -28.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8613 -27.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8268 -26.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0894 -26.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3980 -26.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5230 -26.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4863 -25.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1825 -25.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9129 -25.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6087 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5724 -24.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8347 -23.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1421 -24.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9186 -29.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18 19 2 0 0 0 0 8 10 2 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 8 11 2 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 2 0 0 0 0 12 13 2 0 0 0 0 24 25 1 0 0 0 0 6 7 1 0 0 0 0 25 26 2 0 0 0 0 13 14 1 0 0 0 0 26 27 1 0 0 0 0 14 17 2 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 3 4 1 0 0 0 0 26 29 1 0 0 0 0 16 15 2 0 0 0 0 29 30 1 0 0 0 0 15 12 1 0 0 0 0 30 31 1 0 0 0 0 7 8 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 16 17 1 0 0 0 0 33 34 2 0 0 0 0 8 9 1 0 0 0 0 34 35 1 0 0 0 0 17 18 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 4 5 1 0 0 0 0 12 37 1 0 0 0 0 37 1 1 0 0 0 0 M END > 7.13076828026902 > 7.02227639471115 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 15.3361 -8.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3349 -9.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0497 -9.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0479 -7.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7633 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7641 -9.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4794 -9.4883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1944 -9.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1896 -8.2436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4737 -7.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6201 -9.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9060 -9.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6215 -7.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6213 -7.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4694 -7.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1816 -6.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8937 -7.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6055 -6.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6015 -5.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8799 -5.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1710 -5.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3118 -5.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0677 -5.6802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3926 -4.5287 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.1984 -4.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6150 -5.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4395 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8484 -4.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4267 -3.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6036 -3.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1912 -9.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4770 -9.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7622 -9.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0539 -9.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3412 -9.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3363 -10.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0503 -10.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7692 -10.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6199 -10.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4520 -5.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 22 23 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 23 26 1 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 19 22 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 3 6 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 6 7 1 0 0 0 0 12 31 1 0 0 0 0 10 15 1 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 36 39 1 0 0 0 0 18 19 2 0 0 0 0 21 40 1 0 0 0 0 M END > 6.60205999132796 > 6.30980391997149 $$$$ SciTegic 2D 31 34 0 0 0 0 999 V2000 7.1447 -3.3000 0.0000 F 0 0 7.1447 -4.1250 0.0000 C 0 0 7.8592 -4.5375 0.0000 C 0 0 7.8592 -5.3625 0.0000 C 0 0 7.1447 -5.7750 0.0000 C 0 0 6.4302 -5.3625 0.0000 C 0 0 5.7158 -5.7750 0.0000 C 0 0 5.7158 -6.6000 0.0000 O 0 0 5.0013 -7.0125 0.0000 C 0 0 5.0013 -7.8375 0.0000 C 0 0 4.2868 -8.2500 0.0000 C 0 0 3.5724 -7.8375 0.0000 C 0 0 2.8579 -8.2500 0.0000 N 0 0 2.8579 -9.0750 0.0000 C 0 0 3.5724 -9.4875 0.0000 N 0 0 3.5724 -10.3125 0.0000 C 0 0 2.8579 -10.7250 0.0000 N 0 0 2.1434 -10.3125 0.0000 C 0 0 2.1434 -9.4875 0.0000 C 0 0 1.4289 -9.0750 0.0000 C 0 0 0.7145 -8.6625 0.0000 C 0 0 0.0000 -8.2500 0.0000 C 0 0 -0.7145 -8.6625 0.0000 C 0 0 -1.4289 -8.2500 0.0000 C 0 0 -1.4289 -7.4250 0.0000 C 0 0 -0.7145 -7.0125 0.0000 C 0 0 0.0000 -7.4250 0.0000 C 0 0 3.5724 -7.0125 0.0000 C 0 0 4.2868 -6.6000 0.0000 C 0 0 4.2868 -5.7750 0.0000 Cl 0 0 6.4302 -4.5375 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 12 28 1 0 28 29 2 0 9 29 1 0 29 30 1 0 6 31 2 0 2 31 1 0 M END > 7.10237290870956 > 6.10790539730952 $$$$ CDK 9/16/09,9:55 39 43 0 0 0 0 0 0 0 0999 V2000 12.2552 -27.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5211 -26.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0309 -26.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2482 -26.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3441 -26.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5726 -26.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8199 -26.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7430 -27.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1696 -26.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9972 -26.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4833 -27.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4833 -26.3032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2665 -26.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2670 -27.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9775 -27.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6884 -27.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6905 -26.5556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9790 -26.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6906 -24.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4047 -25.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1199 -24.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1188 -24.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4017 -23.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6868 -24.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8374 -25.3251 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 20.8339 -23.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5481 -24.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2633 -23.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9773 -24.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6915 -23.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6887 -22.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9661 -22.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2567 -22.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4054 -24.0803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1478 -25.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2266 -25.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3997 -26.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0430 -27.6570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9771 -25.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 2 5 1 1 0 0 0 4 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 34 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 38 1 0 0 0 0 38 2 1 0 0 0 0 18 39 1 0 0 0 0 39 19 1 0 0 0 0 M END > 7.10237290870956 > 7.20065945054642 $$$$ 05270816392D 1 1.00000 0.00000 0 35 39 0 1 0 999 V2000 8.8986 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 8.8974 -1.3482 0.0000 C 0 0 0 0 0 0 0 0 0 9.6122 -1.7610 0.0000 C 0 0 0 0 0 0 0 0 0 9.6104 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 10.3258 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 10.3266 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 11.0419 -1.7550 0.0000 N 0 0 0 0 0 0 0 0 0 11.7569 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 11.7521 -0.5102 0.0000 N 0 0 0 0 0 0 0 0 0 11.0362 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 11.0319 0.7220 0.0000 N 0 0 0 0 0 0 0 0 0 11.7441 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 12.4562 0.7261 0.0000 C 0 0 0 0 0 0 0 0 0 12.4424 2.3761 0.0000 C 0 0 0 0 0 0 0 0 0 11.7335 1.9582 0.0000 C 0 0 0 0 0 0 0 0 0 9.6080 0.7170 0.0000 O 0 0 0 0 0 0 0 0 0 8.8923 1.1273 0.0000 C 0 0 2 0 0 0 0 0 0 8.8898 1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 8.1790 0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 7.4633 1.1231 0.0000 N 0 0 3 0 0 0 0 0 0 8.1815 -0.1123 0.0000 O 0 0 0 0 0 0 0 0 0 7.4609 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 6.7501 0.7084 0.0000 C 0 0 0 0 0 0 0 0 0 13.1640 1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 13.1678 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 13.9531 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 14.4347 1.5613 0.0000 N 0 0 0 0 0 0 0 0 0 13.9469 2.2259 0.0000 N 0 0 3 0 0 0 0 0 0 14.1975 3.0107 0.0000 C 0 0 0 0 0 0 0 0 0 15.0137 3.1360 0.0000 C 0 0 0 0 0 0 0 0 0 15.5272 2.4842 0.0000 N 0 0 0 0 0 0 0 0 0 16.3426 2.6049 0.0000 C 0 0 0 0 0 0 0 0 0 16.6464 3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 16.1286 4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 15.3106 3.9026 0.0000 C 0 0 0 0 0 0 0 0 0 4 16 1 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 5 4 2 0 0 0 17 18 1 1 0 0 8 9 1 0 0 0 17 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 2 0 0 0 10 11 1 0 0 0 2 3 1 0 0 0 11 12 1 0 0 0 5 6 1 0 0 0 12 13 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 24 1 0 0 0 13 25 1 0 0 0 28 29 1 0 0 0 3 6 2 0 0 0 29 30 1 0 0 0 24 14 1 0 0 0 30 31 2 0 0 0 6 7 1 0 0 0 31 32 1 0 0 0 14 15 2 0 0 0 32 33 2 0 0 0 15 12 1 0 0 0 33 34 1 0 0 0 1 2 2 0 0 0 34 35 2 0 0 0 35 30 1 0 0 0 M END > 6.74472749489669 > 8.09691001300806 $$$$ 08180812472D 1 1.00000 0.00000 0 27 30 0 0 0 999 V2000 3.8334 -22.5296 0.0000 C 0 0 0 0 0 0 0 0 0 4.6584 -22.5296 0.0000 N 0 0 0 0 0 0 0 0 0 5.0709 -21.8138 0.0000 C 0 0 0 0 0 0 0 0 0 4.6584 -21.1021 0.0000 C 0 0 0 0 0 0 0 0 0 3.8334 -21.1021 0.0000 C 0 0 0 0 0 0 0 0 0 3.4209 -21.8138 0.0000 N 0 0 0 0 0 0 0 0 0 5.8959 -20.3862 0.0000 C 0 0 0 0 0 0 0 0 0 5.0709 -20.3862 0.0000 N 0 0 0 0 0 0 0 0 0 5.8959 -21.8138 0.0000 C 0 0 0 0 0 0 0 0 0 6.3084 -21.1021 0.0000 N 0 0 0 0 0 0 0 0 0 3.4209 -23.2455 0.0000 N 0 0 0 0 0 0 0 0 0 6.3084 -22.5296 0.0000 N 0 0 0 0 0 0 0 0 0 0.9459 -23.2455 0.0000 N 0 0 3 0 0 0 0 0 0 1.3584 -22.5296 0.0000 C 0 0 0 0 0 0 0 0 0 2.1834 -22.5296 0.0000 C 0 0 0 0 0 0 0 0 0 2.5959 -23.2455 0.0000 C 0 0 3 0 0 0 0 0 0 2.1834 -23.9572 0.0000 C 0 0 0 0 0 0 0 0 0 1.3584 -23.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0.1209 -23.2455 0.0000 C 0 0 0 0 0 0 0 0 0 7.1334 -22.5296 0.0000 C 0 0 0 0 0 0 0 0 0 7.5459 -21.8138 0.0000 C 0 0 0 0 0 0 0 0 0 8.3709 -21.8138 0.0000 C 0 0 0 0 0 0 0 0 0 8.7834 -22.5296 0.0000 C 0 0 0 0 0 0 0 0 0 8.3709 -23.2455 0.0000 C 0 0 0 0 0 0 0 0 0 7.5459 -23.2455 0.0000 C 0 0 0 0 0 0 0 0 0 9.6084 -22.5296 0.0000 F 0 0 0 0 0 0 0 0 0 8.7834 -21.1021 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 1 6 2 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 7 10 1 0 0 0 3 9 1 0 0 0 4 8 1 0 0 0 1 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 13 18 1 0 0 0 13 19 1 0 0 0 11 16 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 20 25 2 0 0 0 23 26 1 0 0 0 22 27 1 0 0 0 12 20 1 0 0 0 M END > 8.52287874528034 > 8.52287874528034 $$$$ 11280715112D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 5.8917 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 6.2542 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 5.9042 -7.9042 0.0000 N 0 0 0 0 0 0 0 0 0 5.3250 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 7.8042 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 7.3875 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 7.6542 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 6.0750 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 6.6625 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 7.0792 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 6.8167 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 -6.8250 0.0000 C 0 0 0 0 0 0 0 0 0 6.8542 -7.4125 0.0000 O 0 0 0 0 0 0 0 0 0 4.8042 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 8.0792 -6.9250 0.0000 C 0 0 3 0 0 0 0 0 0 7.5375 -4.9250 0.0000 C 0 0 3 0 0 0 0 0 0 8.3875 -5.7667 0.0000 O 0 0 0 0 0 0 0 0 0 4.2875 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 4.2875 -7.7292 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 -6.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.9250 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 8.1167 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 7.1125 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 8.6542 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 7 1 0 0 0 6 4 1 0 0 0 7 12 2 0 0 0 8 11 1 0 0 0 9 1 2 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 12 10 1 0 0 0 13 4 2 0 0 0 14 2 2 0 0 0 15 6 2 0 0 0 16 8 1 0 0 0 17 7 1 0 0 0 18 5 1 0 0 0 19 13 1 0 0 0 20 19 2 0 0 0 21 19 1 0 0 0 22 16 1 0 0 0 23 17 1 0 0 0 24 17 1 0 0 0 25 16 1 0 0 0 3 6 1 0 0 0 5 8 2 0 0 0 20 15 1 0 0 0 M END > 5.02227639471115 > 5.08618614761628 $$$$ 11280715352D 1 1.00000 0.00000 0 29 31 0 0 0 999 V2000 8.7000 -7.7292 0.0000 C 0 0 0 0 0 0 0 0 0 7.9375 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.1125 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 9.4667 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 8.6917 -9.5042 0.0000 N 0 0 0 0 0 0 0 0 0 4.8792 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 8.6917 -6.8500 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 10.2292 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 11.0000 -7.3000 0.0000 N 0 0 0 0 0 0 0 0 0 7.9292 -9.0625 0.0000 C 0 0 0 0 0 0 0 0 0 7.1667 -7.7375 0.0000 C 0 0 0 0 0 0 0 0 0 9.4667 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -7.7417 0.0000 N 0 0 0 0 0 0 0 0 0 6.4042 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 9.4625 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 10.2250 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 4.8792 -9.0667 0.0000 O 0 0 0 0 0 0 0 0 0 7.1667 -9.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 -6.8625 0.0000 O 0 0 0 0 0 0 0 0 0 10.9875 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 6.4042 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 11.7542 -6.8542 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0542 -6.8625 0.0000 O 0 0 0 0 0 0 0 0 0 10.2167 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 9.4542 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 10.9875 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.2875 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 1 0 0 0 4 1 2 0 0 0 5 13 2 0 0 0 6 14 1 0 0 0 7 1 1 0 0 0 8 3 3 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 2 1 0 0 0 12 2 2 0 0 0 13 4 1 0 0 0 14 15 1 0 0 0 15 12 1 0 0 0 16 7 1 0 0 0 17 16 2 0 0 0 18 6 2 0 0 0 19 11 2 0 0 0 20 8 1 0 0 0 21 17 1 0 0 0 22 15 2 0 0 0 23 20 1 0 0 0 24 21 1 0 0 0 25 23 1 0 0 0 26 27 2 0 0 0 27 16 1 0 0 0 28 26 1 0 0 0 29 25 1 0 0 0 11 5 1 0 0 0 22 19 1 0 0 0 21 28 2 0 0 0 M END > 6.48148606012211 > 6.42021640338319 $$$$ SciTegic05161214222D 26 29 0 0 0 0 999 V2000 -4.0514 2.0042 0.0000 C 0 0 -4.0526 1.1768 0.0000 C 0 0 -3.3378 0.7640 0.0000 C 0 0 -2.6213 1.1773 0.0000 C 0 0 -2.6242 2.0078 0.0000 C 0 0 -3.3396 2.4170 0.0000 C 0 0 -1.9098 0.7633 0.0000 C 0 0 -1.9375 -0.0616 0.0000 N 0 0 -1.1618 -0.3423 0.0000 N 0 0 -0.6550 0.3087 0.0000 C 0 0 -1.1177 0.9918 0.0000 C 0 0 0.1685 0.2831 0.0000 C 0 0 0.5566 -0.4462 0.0000 C 0 0 1.3803 -0.4738 0.0000 C 0 0 1.8170 0.2272 0.0000 C 0 0 1.4240 0.9574 0.0000 C 0 0 0.6015 0.9814 0.0000 C 0 0 -0.9377 -1.1365 0.0000 C 0 0 -1.4444 -1.7875 0.0000 N 0 0 -0.9818 -2.4706 0.0000 C 0 0 -0.1892 -2.2418 0.0000 C 0 0 -0.1620 -1.4172 0.0000 S 0 0 -1.2626 -3.2464 0.0000 O 0 0 -4.7660 2.4165 0.0000 O 0 0 -5.4804 2.0039 0.0000 C 0 0 2.6416 0.2010 0.0000 C 0 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 24 25 1 0 6 1 1 0 15 26 1 0 M END > 5.26280735729526 > 5.1337126609158 $$$$ 05080814032D 1 1.00000 0.00000 0 37 42 0 1 0 999 V2000 -1.9367 -3.3366 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9990 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4530 -2.6913 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2019 -2.2193 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1647 -3.0460 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4313 -3.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0.2653 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0.2241 -2.1494 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5098 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2903 -1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5505 -0.9498 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1045 -1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6273 -1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4415 -1.5996 0.0000 C 0 0 1 0 0 0 0 0 0 -4.7296 -0.8303 0.0000 O 0 0 0 0 0 0 0 0 0 -5.5399 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0663 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7764 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 -4.9603 -2.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0.1429 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0.8739 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0.7874 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0.0977 0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 1.5264 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 1.5708 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 2.3652 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 2.8120 0.0475 0.0000 N 0 0 0 0 0 0 0 0 0 2.2935 0.6856 0.0000 N 0 0 3 0 0 0 0 0 0 2.5058 1.4829 0.0000 C 0 0 1 0 0 0 0 0 0 3.3024 1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 3.8822 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 4.6782 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 4.8911 2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 4.3019 2.7087 0.0000 C 0 0 0 0 0 0 0 0 0 3.5082 2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 1.9215 2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 5.2623 0.7443 0.0000 F 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 9 4 1 0 0 0 11 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 2 10 1 0 0 0 24 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 23 20 1 0 0 0 24 25 2 0 0 0 9 11 1 0 0 0 4 2 2 0 0 0 10 12 1 0 0 0 5 6 1 0 0 0 12 13 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 24 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 14 13 1 6 0 0 29 30 1 0 0 0 14 15 1 0 0 0 30 31 2 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 3 1 2 0 0 0 32 33 2 0 0 0 7 8 1 0 0 0 33 34 1 0 0 0 1 5 1 0 0 0 34 35 2 0 0 0 35 30 1 0 0 0 8 9 2 0 0 0 29 36 1 6 0 0 14 19 1 0 0 0 32 37 1 0 0 0 M END > 7.16749108729376 > 7.38721614328026 $$$$ CDK 9/16/09,9:56 36 40 0 0 0 0 0 0 0 0999 V2000 -5.2154 -17.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 -17.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 -16.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 -16.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 -16.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 -16.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 -16.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -16.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -17.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -16.0632 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -16.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -17.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -17.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -17.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -16.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -15.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -15.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -14.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -15.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -14.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -13.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -13.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -13.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 -12.5701 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 -13.3538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 -13.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -14.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -14.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -15.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 -16.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 -15.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -14.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 -16.1973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 -18.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 -18.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -18.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 6 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 2 34 1 0 0 0 0 16 11 1 0 0 0 0 34 35 2 0 0 0 0 7 8 1 0 0 0 0 34 36 1 0 0 0 0 M END > 7.23657200643706 > 7.42021640338319 $$$$ SciTegic 2D 36 39 0 0 0 0 999 V2000 -2.8579 6.6000 0.0000 C 0 0 -3.5724 6.1875 0.0000 C 0 0 -4.2868 6.6000 0.0000 O 0 0 -3.5724 5.3625 0.0000 N 0 0 -4.2868 4.9500 0.0000 C 0 0 -4.2868 4.1250 0.0000 C 0 0 -3.5724 3.7125 0.0000 C 0 0 -3.5724 2.8875 0.0000 C 0 0 -4.2868 2.4750 0.0000 C 0 0 -5.0013 2.8875 0.0000 C 0 0 -5.0013 3.7125 0.0000 C 0 0 -5.7158 2.4750 0.0000 C 0 0 -6.4302 2.0625 0.0000 C 0 0 -7.1447 1.6500 0.0000 C 0 0 -7.8592 2.0625 0.0000 C 0 0 -8.5737 1.6500 0.0000 N 0 0 -8.5737 0.8250 0.0000 C 0 0 -7.8592 0.4125 0.0000 N 0 0 -7.1447 0.8250 0.0000 C 0 0 -6.4302 0.4125 0.0000 N 0 0 -6.4302 -0.4125 0.0000 C 0 0 -5.7158 -0.8250 0.0000 C 0 0 -5.7158 -1.6500 0.0000 C 0 0 -6.4302 -2.0625 0.0000 C 0 0 -6.4302 -2.8875 0.0000 O 0 0 -5.7158 -3.3000 0.0000 C 0 0 -5.0013 -2.8875 0.0000 C 0 0 -5.0013 -2.0625 0.0000 C 0 0 -4.2868 -1.6500 0.0000 C 0 0 -3.5724 -2.0625 0.0000 C 0 0 -3.5724 -2.8875 0.0000 C 0 0 -2.8579 -3.3000 0.0000 F 0 0 -4.2868 -3.3000 0.0000 C 0 0 -7.1447 -1.6500 0.0000 C 0 0 -7.8592 -2.0625 0.0000 Cl 0 0 -7.1447 -0.8250 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 3 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 27 33 1 0 24 34 1 0 34 35 1 0 34 36 2 0 21 36 1 0 M END > 7.22184874961636 > 7.2839966563652 $$$$ 11280715422D 1 1.00000 0.00000 0 40 43 0 0 0 999 V2000 -0.4458 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.2292 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1333 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4708 -0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 1.5750 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1458 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5625 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8208 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9750 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4958 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 1.3958 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1458 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 1.5500 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 4.2875 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 3.5500 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9167 0.5458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8792 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -0.6500 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4833 -1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 4.8542 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1708 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4417 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5167 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4833 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1792 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 25 1 0 0 0 20 14 1 0 0 0 21 19 1 0 0 0 22 20 2 0 0 0 23 32 1 0 0 0 24 14 2 0 0 0 25 29 2 0 0 0 26 27 1 0 0 0 27 21 1 0 0 0 28 15 1 0 0 0 29 18 1 0 0 0 30 33 1 0 0 0 31 12 1 0 0 0 32 26 2 0 0 0 33 22 1 0 0 0 34 39 1 0 0 0 35 26 1 0 0 0 36 30 1 0 0 0 37 30 1 0 0 0 38 31 1 0 0 0 39 35 2 0 0 0 40 38 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 34 23 2 0 0 0 M END > 6.4672456210075 > 6.57024771999759 $$$$ SciTegic01161211253D 31 33 0 0 0 0 999 V2000 2.7819 -2.8666 0.0000 C 0 0 2.7807 -3.6940 0.0000 C 0 0 3.4956 -4.1069 0.0000 C 0 0 3.4938 -2.4539 0.0000 C 0 0 4.2091 -2.8630 0.0000 C 0 0 4.2099 -3.6898 0.0000 C 0 0 4.9252 -4.1008 0.0000 N 0 0 5.6402 -3.6860 0.0000 C 0 0 5.6355 -2.8561 0.0000 N 0 0 4.9196 -2.4488 0.0000 C 0 0 2.0673 -2.4543 0.0000 O 0 0 4.9152 -1.6239 0.0000 N 0 0 5.6275 -1.2076 0.0000 C 0 0 1.3530 -2.8670 0.0000 C 0 0 0.6384 -2.4546 0.0000 C 0 0 -0.0760 -2.8673 0.0000 C 0 0 -0.7906 -2.4550 0.0000 C 0 0 -1.5049 -2.8677 0.0000 C 0 0 -2.2195 -2.4553 0.0000 C 0 0 -2.9339 -2.8680 0.0000 C 0 0 -3.6484 -2.4557 0.0000 N 0 0 -2.9337 -3.6930 0.0000 O 0 0 -4.3628 -2.8683 0.0000 O 0 0 6.3441 -1.6163 0.0000 C 0 0 6.3433 -2.4386 0.0000 C 0 0 7.0591 -2.8472 0.0000 C 0 0 7.7723 -2.4309 0.0000 C 0 0 7.7653 -1.6016 0.0000 C 0 0 7.0489 -1.1968 0.0000 C 0 0 2.0659 -4.1059 0.0000 O 0 0 1.3518 -3.6929 0.0000 C 0 0 14 15 1 0 1 2 2 0 15 16 1 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 1 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 20 22 2 0 21 23 1 0 1 11 1 0 13 24 1 0 2 3 1 0 24 25 2 0 10 12 1 0 25 26 1 0 5 6 1 0 26 27 2 0 12 13 1 0 27 28 1 0 3 6 2 0 28 29 2 0 29 24 1 0 11 14 1 0 2 30 1 0 6 7 1 0 30 31 1 0 M END > 7.00261361560269 > 6.64743161382069 $$$$ CDK 6/4/10,11:42 28 30 0 0 0 0 0 0 0 0999 V2000 3.7486 -13.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 -14.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -15.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -14.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 -13.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 -13.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 -12.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -13.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 -13.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3177 -13.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 -14.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3239 -15.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3253 -15.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0405 -16.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 -15.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7486 -15.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0329 -14.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 -13.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -12.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7466 -13.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -13.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1710 -13.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1683 -12.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4473 -12.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7378 -12.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4710 -16.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -13.4210 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -15.8985 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 3 28 1 0 0 0 0 M END > 5.95078197732982 > 5.34390179798717 $$$$ SciTegic05161214222D 24 27 0 0 0 0 999 V2000 2.5944 1.9625 0.0000 C 0 0 2.5932 1.1352 0.0000 C 0 0 3.3081 0.7223 0.0000 C 0 0 4.0245 1.1356 0.0000 C 0 0 4.0216 1.9662 0.0000 C 0 0 3.3063 2.3753 0.0000 C 0 0 4.7361 0.7217 0.0000 C 0 0 4.7083 -0.1032 0.0000 N 0 0 5.4841 -0.3840 0.0000 N 0 0 5.9908 0.2671 0.0000 C 0 0 5.5282 0.9501 0.0000 C 0 0 6.8144 0.2414 0.0000 C 0 0 7.2024 -0.4879 0.0000 C 0 0 8.0262 -0.5155 0.0000 C 0 0 8.4629 0.1855 0.0000 C 0 0 8.0698 0.9157 0.0000 C 0 0 7.2473 0.9397 0.0000 C 0 0 5.7081 -1.1781 0.0000 C 0 0 5.2014 -1.8292 0.0000 N 0 0 5.6640 -2.5123 0.0000 C 0 0 6.4567 -2.2834 0.0000 C 0 0 6.4839 -1.4589 0.0000 S 0 0 5.3832 -3.2880 0.0000 O 0 0 9.2875 0.1594 0.0000 F 0 0 5 6 2 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 15 24 1 0 M END > 5.31336373073771 > 5.19722627470802 $$$$ SciTegic01091215432D 23 24 0 0 0 0 999 V2000 -0.2107 0.1610 0.0000 C 0 0 -0.9251 -0.2515 0.0000 C 0 0 -0.2107 0.9860 0.0000 O 0 0 0.5038 -0.2515 0.0000 N 0 0 1.2183 0.1610 0.0000 S 0 0 1.9328 -0.2515 0.0000 C 0 0 2.6472 0.1610 0.0000 C 0 0 3.3617 -0.2515 0.0000 C 0 0 2.6472 -1.4890 0.0000 C 0 0 1.9328 -1.0765 0.0000 C 0 0 -1.7258 0.9815 0.0000 C 0 0 -2.5328 1.1530 0.0000 N 0 0 -2.9453 0.4386 0.0000 C 0 0 -2.3933 -0.1745 0.0000 C 0 0 -1.6396 0.1610 0.0000 N 0 0 -2.5648 -0.9815 0.0000 N 0 3 -1.9517 -1.5335 0.0000 O 0 0 -3.3617 -1.1950 0.0000 O 0 5 -1.1127 1.5335 0.0000 C 0 0 0.8058 0.8755 0.0000 O 0 0 1.4318 0.9579 0.0000 O 0 0 3.3617 -1.0765 0.0000 C 0 0 4.0762 -1.4890 0.0000 Cl 0 0 1 2 1 0 1 3 2 0 1 4 1 0 6 7 1 0 7 8 2 0 8 22 1 0 22 9 2 0 9 10 1 0 6 10 2 0 5 6 1 0 4 5 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 16 17 2 0 16 18 1 0 14 16 1 0 11 19 1 0 2 15 1 0 5 20 2 0 5 21 2 0 22 23 1 0 M CHG 2 16 1 18 -1 M END > 5.82102305270683 > 5.4672456210075 $$$$ SciTegic01161211273D 25 29 0 0 0 0 999 V2000 8.4683 -18.6057 0.0000 C 0 0 8.4671 -19.4349 0.0000 C 0 0 9.1835 -19.8488 0.0000 C 0 0 9.9017 -19.4345 0.0000 C 0 0 9.8988 -18.6020 0.0000 C 0 0 9.1817 -18.1919 0.0000 C 0 0 10.6133 -18.1858 0.0000 C 0 0 11.3738 -18.5187 0.0000 N 0 0 10.7005 -17.3625 0.0000 S 0 0 11.5087 -17.1874 0.0000 C 0 0 11.9224 -17.9008 0.0000 C 0 0 12.7425 -17.8992 0.0000 C 0 0 13.1550 -17.1858 0.0000 C 0 0 12.7413 -16.4725 0.0000 C 0 0 11.9150 -16.4725 0.0000 C 0 0 7.7506 -19.8479 0.0000 N 0 0 7.0348 -19.4338 0.0000 C 0 0 7.0358 -18.6070 0.0000 N 0 0 6.3209 -18.1930 0.0000 C 0 0 5.6035 -18.6060 0.0000 N 0 0 6.3210 -19.8474 0.0000 C 0 0 5.6060 -19.4380 0.0000 C 0 0 4.9957 -19.9915 0.0000 N 0 0 5.3335 -20.7431 0.0000 C 0 0 6.1526 -20.6539 0.0000 C 0 0 6 1 1 0 1 2 2 0 5 7 1 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 8 2 0 2 16 1 0 3 4 2 0 16 17 1 0 17 18 2 0 8 11 1 0 18 19 1 0 10 9 1 0 19 20 2 0 20 22 1 0 21 17 1 0 21 22 2 0 9 7 1 0 10 11 2 0 4 5 1 0 2 3 1 0 5 6 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 21 1 0 M END > 5.88605664769316 > 5.50863830616573 $$$$ SciTegic06011109532D 37 41 0 0 0 0 999 V2000 -1.7739 -11.2302 0.0000 C 0 0 -1.7731 -12.0591 0.0000 C 0 0 -1.0554 -12.4691 0.0000 N 0 0 -0.3380 -12.0553 0.0000 C 0 0 -0.3428 -11.2233 0.0000 N 0 0 -1.0611 -10.8130 0.0000 C 0 0 -1.0654 -9.9860 0.0000 N 0 0 -0.3508 -9.5707 0.0000 C 0 0 0.3636 -9.9818 0.0000 C 0 0 1.0778 -9.5672 0.0000 C 0 0 1.0738 -8.7394 0.0000 C 0 0 0.3498 -8.3277 0.0000 C 0 0 -0.3614 -8.7487 0.0000 C 0 0 1.7965 -9.9752 0.0000 Cl 0 0 1.7878 -8.3190 0.0000 O 0 0 2.5074 -8.7299 0.0000 C 0 0 3.2173 -8.3095 0.0000 C 0 0 3.9349 -8.7230 0.0000 C 0 0 4.6485 -8.3034 0.0000 C 0 0 4.6434 -7.4755 0.0000 C 0 0 3.9188 -7.0689 0.0000 C 0 0 3.2082 -7.4867 0.0000 C 0 0 5.3677 -8.7146 0.0000 F 0 0 -2.4846 -12.4725 0.0000 C 0 0 -2.4891 -10.8242 0.0000 C 0 0 -2.4906 -10.0002 0.0000 C 0 0 -3.2038 -9.5913 0.0000 C 0 0 -3.9160 -10.0053 0.0000 C 0 0 -3.9105 -10.8324 0.0000 C 0 0 -3.1967 -11.2376 0.0000 C 0 0 -3.2062 -8.7685 0.0000 C 0 0 -3.9201 -8.3591 0.0000 N 0 0 -3.9216 -7.5365 0.0000 C 0 0 -4.6314 -7.1274 0.0000 C 0 0 -5.3453 -7.5374 0.0000 O 0 0 -5.3448 -8.3612 0.0000 C 0 0 -4.6304 -8.7751 0.0000 C 0 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 2 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 2 0 30 25 1 0 1 25 1 0 6 7 1 0 27 31 1 0 11 15 1 0 31 32 1 0 32 33 1 0 3 4 2 0 15 16 1 0 7 8 1 0 16 17 1 0 32 37 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 M END > 6.22914798835786 > 5.42596873227228 $$$$ 11280715502D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 -1.3723 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3734 -1.5023 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6586 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6604 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0.0550 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0.0557 -1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0.7710 -1.9091 0.0000 N 0 0 0 0 0 0 0 0 0 1.4861 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 1.4813 -0.6644 0.0000 N 0 0 0 0 0 0 0 0 0 0.7654 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0.7610 0.5678 0.0000 N 0 0 0 0 0 0 0 0 0 1.4733 0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 2.1890 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 2.9007 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 2.8968 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 2.1751 2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 1.4663 1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0868 -0.2626 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8012 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5158 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8010 -1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2333 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1679 3.0449 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.6085 2.2286 0.0000 F 0 0 0 0 0 0 0 0 0 -4.9484 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 5 6 1 0 0 0 12 13 2 0 0 0 3 6 2 0 0 0 13 14 1 0 0 0 6 7 1 0 0 0 14 15 2 0 0 0 1 2 2 0 0 0 15 16 1 0 0 0 7 8 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 M END > 9.52287874528034 > 8.95860731484177 $$$$ 08180812472D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 10.7647 -21.3355 0.0000 C 0 0 0 0 0 0 0 0 0 12.1957 -22.1625 0.0000 C 0 0 0 0 0 0 0 0 0 12.1926 -21.3315 0.0000 C 0 0 0 0 0 0 0 0 0 11.4745 -20.9226 0.0000 C 0 0 0 0 0 0 0 0 0 11.4764 -22.5759 0.0000 C 0 0 0 0 0 0 0 0 0 10.7638 -22.1661 0.0000 C 0 0 0 0 0 0 0 0 0 10.1540 -22.7168 0.0000 N 0 0 3 0 0 0 0 0 0 10.4893 -23.4678 0.0000 N 0 0 0 0 0 0 0 0 0 11.3068 -23.3804 0.0000 C 0 0 0 0 0 0 0 0 0 9.3290 -22.7158 0.0000 C 0 0 0 0 0 0 0 0 0 8.9174 -22.0010 0.0000 C 0 0 0 0 0 0 0 0 0 9.3343 -21.2889 0.0000 C 0 0 0 0 0 0 0 0 0 8.9233 -20.5745 0.0000 C 0 0 0 0 0 0 0 0 0 8.0975 -20.5730 0.0000 C 0 0 0 0 0 0 0 0 0 7.6843 -21.2920 0.0000 C 0 0 0 0 0 0 0 0 0 8.0976 -22.0035 0.0000 C 0 0 0 0 0 0 0 0 0 6.8593 -21.2939 0.0000 F 0 0 0 0 0 0 0 0 0 12.9050 -20.9154 0.0000 N 0 0 0 0 0 0 0 0 0 13.6216 -21.3243 0.0000 C 0 0 0 0 0 0 0 0 0 13.6230 -22.1480 0.0000 N 0 0 0 0 0 0 0 0 0 14.3387 -22.5569 0.0000 C 0 0 0 0 0 0 0 0 0 15.0521 -22.1409 0.0000 N 0 0 0 0 0 0 0 0 0 15.0453 -21.3116 0.0000 C 0 0 0 0 0 0 0 0 0 14.3291 -20.9065 0.0000 C 0 0 0 0 0 0 0 0 0 15.7562 -20.8930 0.0000 N 0 0 0 0 0 0 0 0 0 14.3214 -20.0814 0.0000 C 0 0 0 0 0 0 0 0 0 15.0320 -19.6623 0.0000 N 0 0 0 0 0 0 0 0 0 15.0242 -18.8373 0.0000 O 0 0 0 0 0 0 0 0 0 15.7348 -18.4181 0.0000 C 0 0 0 0 0 0 0 0 0 16.4531 -18.8239 0.0000 C 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 6 7 1 0 0 0 15 17 1 0 0 0 7 8 1 0 0 0 3 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 4 1 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 5 2 2 0 0 0 23 25 1 0 0 0 11 12 2 0 0 0 24 26 1 0 0 0 1 6 2 0 0 0 26 27 2 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 M END > 8.30102999566398 > 8.15490195998574 $$$$ SciTegic01161211253D 23 24 0 0 0 0 999 V2000 -3.5600 -16.7971 0.0000 C 0 0 -4.3871 -16.8172 0.0000 C 0 0 -4.7815 -17.5423 0.0000 C 0 0 -4.3499 -18.2479 0.0000 C 0 0 -3.5197 -18.2238 0.0000 C 0 0 -3.1291 -17.4981 0.0000 C 0 0 -2.3044 -17.4745 0.0000 C 0 0 -1.9125 -16.7485 0.0000 C 0 0 -1.0879 -16.7249 0.0000 C 0 0 -0.6960 -15.9989 0.0000 O 0 0 -0.6551 -17.4273 0.0000 O 0 0 0.1287 -15.9753 0.0000 C 0 0 0.5614 -16.6777 0.0000 C 0 0 1.3861 -16.6541 0.0000 N 0 0 1.8904 -17.3042 0.0000 C 0 0 2.6674 -17.0269 0.0000 C 0 0 2.6438 -16.2023 0.0000 N 0 0 1.8522 -15.9698 0.0000 C 0 0 1.5743 -15.1931 0.0000 C 0 0 1.6591 -18.0962 0.0000 N 0 3 0.8584 -18.2924 0.0000 O 0 5 2.2301 -18.6930 0.0000 O 0 0 -5.6062 -17.5633 0.0000 C 0 0 5 6 2 0 10 12 1 0 6 1 1 0 12 13 1 0 1 2 2 0 13 14 1 0 17 18 2 0 6 7 1 0 15 16 2 0 3 4 2 0 7 8 2 0 14 15 1 0 16 17 1 0 18 14 1 0 8 9 1 0 18 19 1 0 4 5 1 0 15 20 1 0 9 10 1 0 2 3 1 0 20 21 1 0 20 22 2 0 9 11 2 0 3 23 1 0 M CHG 2 20 1 21 -1 M END > 5.09097914578884 > 5.01547268665621 $$$$ 08180812472D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 13.4177 -9.6712 0.0000 C 0 0 0 0 0 0 0 0 0 13.4164 -10.4990 0.0000 N 0 0 0 0 0 0 0 0 0 14.1303 -10.9099 0.0000 C 0 0 0 0 0 0 0 0 0 14.8504 -10.4985 0.0000 N 0 0 0 0 0 0 0 0 0 14.8474 -9.6671 0.0000 C 0 0 0 0 0 0 0 0 0 14.1283 -9.2559 0.0000 C 0 0 0 0 0 0 0 0 0 15.5607 -9.2487 0.0000 N 0 0 0 0 0 0 0 0 0 14.1245 -8.4306 0.0000 C 0 0 0 0 0 0 0 0 0 14.8379 -8.0169 0.0000 N 0 0 0 0 0 0 0 0 0 14.8340 -7.1916 0.0000 O 0 0 0 0 0 0 0 0 0 15.5475 -6.7734 0.0000 C 0 0 0 0 0 0 0 0 0 12.7020 -9.2568 0.0000 N 0 0 0 0 0 0 0 0 0 11.9870 -9.6724 0.0000 C 0 0 0 0 0 0 0 0 0 11.2724 -9.2560 0.0000 C 0 0 0 0 0 0 0 0 0 10.5625 -9.6708 0.0000 C 0 0 0 0 0 0 0 0 0 10.5627 -10.4971 0.0000 C 0 0 0 0 0 0 0 0 0 11.2789 -10.9067 0.0000 C 0 0 0 0 0 0 0 0 0 11.9904 -10.4940 0.0000 C 0 0 0 0 0 0 0 0 0 9.8469 -9.2562 0.0000 Cl 0 0 0 0 0 0 0 0 0 9.8482 -10.9090 0.0000 O 0 0 0 0 0 0 0 0 0 9.1320 -10.5001 0.0000 C 0 0 0 0 0 0 0 0 0 8.4176 -10.9120 0.0000 C 0 0 0 0 0 0 0 0 0 7.7003 -10.5039 0.0000 C 0 0 0 0 0 0 0 0 0 6.9938 -10.9151 0.0000 C 0 0 0 0 0 0 0 0 0 6.9925 -11.7413 0.0000 C 0 0 0 0 0 0 0 0 0 7.7089 -12.1545 0.0000 C 0 0 0 0 0 0 0 0 0 8.4199 -11.7364 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 13 14 2 0 0 0 5 7 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 6 8 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 9 2 0 0 0 15 19 1 0 0 0 4 5 1 0 0 0 16 20 1 0 0 0 9 10 1 0 0 0 20 21 1 0 0 0 2 3 1 0 0 0 21 22 1 0 0 0 10 11 1 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 23 24 1 0 0 0 1 12 1 0 0 0 24 25 2 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 M END > 7.79588001734407 > 6.8153085691824 $$$$ 02060813472D 1 1.00000 0.00000 0 36 41 0 1 0 999 V2000 12.9150 -17.6039 0.0000 C 0 0 0 0 0 0 0 0 0 12.9150 -16.2700 0.0000 C 0 0 0 0 0 0 0 0 0 12.4280 -16.9369 0.0000 C 0 0 0 0 0 0 0 0 0 12.6589 -15.4843 0.0000 C 0 0 0 0 0 0 0 0 0 13.6965 -16.5261 0.0000 C 0 0 0 0 0 0 0 0 0 13.6965 -17.3478 0.0000 N 0 0 3 0 0 0 0 0 0 14.4138 -17.7629 0.0000 N 0 0 0 0 0 0 0 0 0 15.1268 -17.3478 0.0000 C 0 0 0 0 0 0 0 0 0 15.1268 -16.5261 0.0000 N 0 0 0 0 0 0 0 0 0 14.4138 -16.1111 0.0000 C 0 0 0 0 0 0 0 0 0 14.4138 -15.2894 0.0000 N 0 0 0 0 0 0 0 0 0 15.1268 -14.8743 0.0000 C 0 0 0 0 0 0 0 0 0 15.8399 -15.2894 0.0000 C 0 0 0 0 0 0 0 0 0 15.8399 -13.6375 0.0000 C 0 0 0 0 0 0 0 0 0 15.1268 -14.0525 0.0000 C 0 0 0 0 0 0 0 0 0 16.5529 -14.0525 0.0000 C 0 0 0 0 0 0 0 0 0 16.5529 -14.8743 0.0000 C 0 0 0 0 0 0 0 0 0 17.3387 -15.1304 0.0000 C 0 0 0 0 0 0 0 0 0 17.8215 -14.4634 0.0000 N 0 0 0 0 0 0 0 0 0 17.3387 -13.7964 0.0000 N 0 0 3 0 0 0 0 0 0 17.5906 -13.0107 0.0000 C 0 0 0 0 0 0 0 0 0 18.4053 -12.8824 0.0000 C 0 0 0 0 0 0 0 0 0 18.9274 -13.5221 0.0000 C 0 0 0 0 0 0 0 0 0 19.7421 -13.3937 0.0000 C 0 0 0 0 0 0 0 0 0 20.0347 -12.6256 0.0000 C 0 0 0 0 0 0 0 0 0 19.5168 -11.9859 0.0000 C 0 0 0 0 0 0 0 0 0 18.7021 -12.1142 0.0000 C 0 0 0 0 0 0 0 0 0 20.2600 -14.0334 0.0000 F 0 0 0 0 0 0 0 0 0 11.8519 -15.3126 0.0000 N 0 0 3 0 0 0 0 0 0 11.3469 -15.9666 0.0000 C 0 0 0 0 0 0 0 0 0 10.5200 -15.9806 0.0000 C 0 0 2 0 0 0 0 0 0 11.6533 -14.5144 0.0000 C 0 0 0 0 0 0 0 0 0 9.9932 -15.3473 0.0000 C 0 0 0 0 0 0 0 0 0 10.9027 -14.1686 0.0000 C 0 0 0 0 0 0 0 0 0 10.1657 -14.5416 0.0000 N 0 0 0 0 0 0 0 0 0 10.1774 -16.7276 0.0000 O 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 30 31 1 0 0 0 5 2 2 0 0 0 29 32 1 0 0 0 2 3 1 0 0 0 31 33 1 0 0 0 3 1 2 0 0 0 32 34 1 0 0 0 2 4 1 0 0 0 33 35 1 0 0 0 34 35 1 0 0 0 5 6 1 0 0 0 31 36 1 1 0 0 M END > 7.58502665202918 > 7.79588001734407 $$$$ SciTegic12111210002D 34 37 0 0 0 0 999 V2000 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 1.2995 2.9981 0.0000 N 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 3.9072 5.9922 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.6056 5.2467 0.0000 C 0 0 -6.5006 -6.0101 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.6003 3.7467 0.0000 C 0 0 5.2037 5.2377 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -2.8664 3.6008 0.0000 O 0 0 -9.0986 -7.5105 0.0000 O 0 0 5.1985 3.7377 0.0000 C 0 0 -5.2030 4.9560 0.0000 C 0 0 3.9114 7.1922 0.0000 Cl 0 0 3.8969 2.9922 0.0000 C 0 0 6.2450 5.8341 0.0000 F 0 0 -3.9091 -1.5019 0.0000 O 0 0 -5.2025 -5.2568 0.0000 C 0 0 -5.2049 -3.7560 0.0000 C 0 0 -6.5005 -7.5101 0.0000 C 0 0 -7.7999 -5.2603 0.0000 C 0 0 -7.7994 -8.2603 0.0000 C 0 0 -9.0988 -6.0105 0.0000 C 0 0 -3.9067 -3.0027 0.0000 C 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 5 2 0 2 6 1 0 4 7 1 0 2 8 1 0 5 9 1 0 5 10 1 0 7 10 2 0 9 11 1 0 4 13 2 0 12 14 1 0 6 16 2 0 13 16 1 0 8 17 1 0 14 17 2 0 12 18 2 0 11 19 1 0 11 20 2 0 18 22 1 0 19 23 2 0 12 24 1 0 17 25 1 0 22 25 2 0 18 26 1 0 10 27 1 0 15 28 1 0 28 29 1 0 15 30 1 0 15 31 1 0 21 32 1 0 30 32 1 0 21 33 1 0 31 33 1 0 27 34 1 0 29 34 1 0 M END > 8.82390874094432 > 8.04575749056067 $$$$ CDK 6/4/10,11:42 28 30 0 0 0 0 0 0 0 0999 V2000 -4.3931 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 -4.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 -5.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -4.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 -3.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 -2.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 -3.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -3.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -3.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 -5.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -6.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -5.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -5.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -4.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -3.9231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -2.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 -3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -3.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 -3.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -6.3919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -3.5251 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 -6.0027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 3 28 1 0 0 0 0 M END > 5.87289520163519 > 5.18775530319963 $$$$ SciTegic05231210502D 39 43 0 0 0 0 999 V2000 3.5109 -2.1881 0.0000 C 0 0 2.7572 -1.8526 0.0000 S 0 0 2.0036 -1.5170 0.0000 O 0 0 2.4217 -2.6062 0.0000 O 0 0 3.0928 -1.0989 0.0000 C 0 0 3.9133 -1.0126 0.0000 C 0 0 4.2488 -0.2590 0.0000 N 0 0 5.0693 -0.1727 0.0000 C 0 0 5.4049 0.5809 0.0000 C 0 0 4.9924 1.2954 0.0000 C 0 0 5.5444 1.9085 0.0000 C 0 0 6.2981 1.5730 0.0000 C 0 0 6.2119 0.7525 0.0000 O 0 0 7.0126 1.9855 0.0000 C 0 0 7.0126 2.8105 0.0000 C 0 0 7.7270 3.2230 0.0000 C 0 0 8.4415 2.8105 0.0000 C 0 0 9.1560 3.2230 0.0000 N 0 0 9.8704 2.8105 0.0000 C 0 0 9.8704 1.9855 0.0000 N 0 0 9.1560 1.5730 0.0000 C 0 0 9.1560 0.7480 0.0000 N 0 0 8.4415 0.3355 0.0000 C 0 0 7.7270 0.7480 0.0000 C 0 0 7.0126 0.3355 0.0000 C 0 0 7.0126 -0.4895 0.0000 C 0 0 6.2981 -0.9020 0.0000 O 0 0 6.2981 -1.7270 0.0000 C 0 0 5.5836 -2.1395 0.0000 C 0 0 5.5836 -2.9645 0.0000 C 0 0 4.8691 -3.3770 0.0000 C 0 0 4.1547 -2.9645 0.0000 C 0 0 4.1547 -2.1395 0.0000 C 0 0 4.8691 -1.7270 0.0000 C 0 0 7.7270 -0.9020 0.0000 C 0 0 7.7270 -1.7270 0.0000 Br 0 0 8.4415 -0.4895 0.0000 C 0 0 8.4415 1.9855 0.0000 C 0 0 7.7270 1.5730 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 29 34 1 0 26 35 1 0 35 36 1 0 35 37 2 0 23 37 1 0 21 38 1 0 17 38 1 0 38 39 2 0 14 39 1 0 M END > 7.60205999132796 > 7.60205999132796 $$$$ 11280715472D 1 1.00000 0.00000 0 32 36 0 0 0 999 V2000 2.7667 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 -4.7000 0.0000 N 0 0 3 0 0 0 0 0 0 3.4792 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 6.4042 -1.1417 0.0000 N 0 0 3 0 0 0 0 0 0 1.9792 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.8875 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 4.1917 -3.8750 0.0000 N 0 0 0 0 0 0 0 0 0 3.4792 -5.1125 0.0000 N 0 0 0 0 0 0 0 0 0 5.6167 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6167 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 4.1917 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 6.4042 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0.6750 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 6.6542 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0.2625 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -5.7042 0.0000 O 0 0 0 0 0 0 0 0 0 4.1917 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5708 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 6.1042 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0.9250 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 5.8042 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 12 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 15 2 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 20 2 0 0 0 12 19 2 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 15 11 1 0 0 0 16 4 1 0 0 0 17 5 1 0 0 0 18 16 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 13 1 0 0 0 22 18 2 0 0 0 23 21 2 0 0 0 24 6 1 0 0 0 25 18 1 0 0 0 26 17 1 0 0 0 27 26 1 0 0 0 28 26 2 0 0 0 29 24 1 0 0 0 30 27 2 0 0 0 31 28 1 0 0 0 32 31 2 0 0 0 4 7 2 0 0 0 10 14 2 0 0 0 12 11 1 0 0 0 8 5 1 0 0 0 30 32 1 0 0 0 M END > 5.79588001734407 > 6.16749108729376 $$$$ CDK 9/16/09,9:45 19 20 0 0 0 0 0 0 0 0999 V2000 14.8390 -21.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8378 -22.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5507 -22.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2701 -22.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2669 -21.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5487 -21.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5449 -20.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9794 -21.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6958 -21.6999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4083 -21.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1206 -21.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8325 -21.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8289 -20.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1073 -20.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3984 -20.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1243 -21.2990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 15.5494 -23.7764 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 20.5407 -20.0373 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 16.9752 -20.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 5 8 1 0 0 0 0 3 17 1 0 0 0 0 13 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 M END > 5.52476477739587 > 5.22402566887063 $$$$ CDK 9/16/09,9:58 26 29 0 0 0 0 0 0 0 0999 V2000 18.2436 -20.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2674 -20.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9959 -21.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9361 -19.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6649 -20.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6946 -20.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4254 -21.3237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1271 -20.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0933 -20.0521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3622 -19.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3291 -18.8441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0271 -18.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7595 -18.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4570 -18.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4224 -17.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6850 -17.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9936 -17.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1186 -17.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0819 -16.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7781 -15.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5085 -16.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2042 -15.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1680 -14.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4303 -14.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7377 -14.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5144 -19.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 3 6 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 5 4 2 0 0 0 0 15 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 11 12 1 0 0 0 0 1 26 1 0 0 0 0 M END > 7.01 > 6.58004425151024 $$$$ 11280715212D 1 1.00000 0.00000 0 33 36 0 0 0 999 V2000 12.3417 -6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 11.5792 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 13.1042 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 12.3375 -8.5500 0.0000 N 0 0 0 0 0 0 0 0 0 12.3375 -5.8917 0.0000 N 0 0 0 0 0 0 0 0 0 13.8750 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 14.6417 -6.3417 0.0000 N 0 0 0 0 0 0 0 0 0 11.5750 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 8.5167 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 14.6292 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 13.8667 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 5.4625 -7.2250 0.0000 N 0 0 3 0 0 0 0 0 0 10.8125 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 13.1042 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 9.2792 -6.7792 0.0000 N 0 0 0 0 0 0 0 0 0 13.1042 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 14.6292 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 10.0500 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 8.5167 -8.1042 0.0000 O 0 0 0 0 0 0 0 0 0 3.9292 -8.1042 0.0000 O 0 0 0 0 0 0 0 0 0 13.8625 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 10.8125 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 15.3917 -5.8917 0.0000 Cl 0 0 0 0 0 0 0 0 0 13.1000 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 10.0500 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 15.3917 -4.1292 0.0000 F 0 0 0 0 0 0 0 0 0 6.2250 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 4.6917 -6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 5.4625 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 4.6917 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 14 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 3 0 0 0 8 2 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 12 29 1 0 0 0 13 2 2 0 0 0 14 3 1 0 0 0 15 18 1 0 0 0 16 5 1 0 0 0 17 23 1 0 0 0 18 13 1 0 0 0 19 9 1 0 0 0 20 19 2 0 0 0 21 9 2 0 0 0 22 32 1 0 0 0 23 26 2 0 0 0 24 8 2 0 0 0 25 10 1 0 0 0 26 16 1 0 0 0 27 18 2 0 0 0 28 17 1 0 0 0 29 20 1 0 0 0 30 12 1 0 0 0 31 12 1 0 0 0 32 31 1 0 0 0 33 30 1 0 0 0 4 8 1 0 0 0 24 27 1 0 0 0 17 10 2 0 0 0 22 33 1 0 0 0 M END > 5.64016451766011 > 5.0584885673656 $$$$ 05080814032D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 -2.8165 -2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8789 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3329 -2.1320 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0819 -1.6599 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0447 -2.4867 0.0000 N 0 0 3 0 0 0 0 0 0 -1.3113 -2.8660 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6147 -2.4198 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6559 -1.5902 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3897 -1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1702 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4304 -0.3905 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7371 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0024 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0889 1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7786 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0.6517 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0.6872 0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 1.4795 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 1.9337 0.5901 0.0000 N 0 0 0 0 0 0 0 0 0 1.4221 1.2339 0.0000 N 0 0 3 0 0 0 0 0 0 1.6430 2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 2.4418 2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 3.0182 1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 3.8163 1.8510 0.0000 C 0 0 0 0 0 0 0 0 0 4.0379 2.6466 0.0000 C 0 0 0 0 0 0 0 0 0 3.4550 3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 2.6590 3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 4.3941 1.2619 0.0000 F 0 0 0 0 0 0 0 0 0 -3.9843 -0.5358 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5071 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3212 -1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8441 -1.6785 0.0000 N 0 0 0 0 0 0 0 0 0 -5.6125 -0.2685 0.0000 O 0 0 0 0 0 0 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 30 31 1 0 0 0 6 7 2 0 0 0 31 32 1 0 0 0 14 15 2 0 0 0 31 33 2 0 0 0 M END > 6.85387196432176 > 6.95860731484177 $$$$ SciTegic08171211332D 40 45 0 0 0 0 999 V2000 2.1189 -8.4740 0.0000 F 0 0 1.6363 -9.1426 0.0000 C 0 0 0.8160 -9.0591 0.0000 C 0 0 0.3335 -9.7277 0.0000 C 0 0 0.6713 -10.4799 0.0000 C 0 0 1.4916 -10.5635 0.0000 C 0 0 1.8293 -11.3157 0.0000 C 0 0 1.3468 -11.9843 0.0000 O 0 0 1.6846 -12.7365 0.0000 C 0 0 1.2021 -13.4052 0.0000 C 0 0 1.5399 -14.1574 0.0000 C 0 0 2.3602 -14.2410 0.0000 C 0 0 2.6980 -14.9931 0.0000 N 0 0 2.2154 -15.6618 0.0000 C 0 0 1.3952 -15.5782 0.0000 N 0 0 0.9126 -16.2469 0.0000 C 0 0 1.2503 -16.9990 0.0000 N 0 0 2.0707 -17.0826 0.0000 C 0 0 2.4085 -17.8349 0.0000 C 0 0 3.2288 -17.9184 0.0000 C 0 0 3.7113 -17.2498 0.0000 C 0 0 3.3736 -16.4976 0.0000 C 0 0 2.5532 -16.4140 0.0000 C 0 0 4.5317 -17.3333 0.0000 C 0 0 4.9462 -18.0462 0.0000 C 0 0 5.7522 -17.8721 0.0000 C 0 0 5.8358 -17.0518 0.0000 C 0 0 6.5485 -16.6373 0.0000 C 0 0 6.5460 -15.8127 0.0000 N 0 0 7.2586 -15.3982 0.0000 C 0 0 7.2561 -14.5736 0.0000 C 0 0 6.5407 -14.1635 0.0000 S 0 3 6.5380 -13.3390 0.0000 O 0 5 5.8278 -14.5781 0.0000 C 0 0 5.8305 -15.4027 0.0000 C 0 0 5.0814 -16.7189 0.0000 O 0 0 2.8428 -13.5723 0.0000 C 0 0 2.5050 -12.8201 0.0000 C 0 0 2.9875 -12.1515 0.0000 Cl 0 0 1.9741 -9.8949 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 14 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 29 35 1 0 27 36 1 0 24 36 1 0 12 37 1 0 37 38 2 0 9 38 1 0 38 39 1 0 6 40 2 0 2 40 1 0 M CHG 2 32 1 33 -1 M END > 7.55284196865778 > 7.74472749489669 $$$$ SciTegic03161210572D 37 40 0 0 0 0 999 V2000 4.0465 -16.5266 0.0000 C 0 0 4.4564 -17.2454 0.0000 C 0 0 5.2819 -17.2489 0.0000 C 0 0 5.6986 -16.5342 0.0000 C 0 0 5.2837 -15.8147 0.0000 C 0 0 4.4595 -15.8148 0.0000 C 0 0 5.6914 -17.9651 0.0000 Cl 0 0 6.5236 -16.5362 0.0000 O 0 0 6.9379 -15.8228 0.0000 C 0 0 7.7630 -15.8248 0.0000 C 0 0 3.2215 -16.5235 0.0000 N 0 0 2.8063 -17.2365 0.0000 C 0 0 1.9822 -17.2287 0.0000 C 0 0 1.5671 -17.9407 0.0000 C 0 0 1.9458 -18.6578 0.0000 N 0 0 2.8063 -18.6583 0.0000 C 0 0 3.2489 -17.9455 0.0000 N 0 0 8.1704 -16.5400 0.0000 C 0 0 8.9947 -16.5423 0.0000 C 0 0 9.4098 -15.8283 0.0000 C 0 0 8.9946 -15.1104 0.0000 C 0 0 8.1716 -15.1116 0.0000 C 0 0 0.7420 -17.9372 0.0000 C 0 0 9.4052 -17.2581 0.0000 F 0 0 1.5746 -16.5113 0.0000 C 0 0 0.7495 -16.5056 0.0000 C 0 0 0.3419 -15.7884 0.0000 C 0 0 0.7604 -15.0807 0.0000 C 0 0 0.3535 -14.3639 0.0000 C 0 0 -0.4724 -14.3578 0.0000 C 0 0 -0.8897 -15.0745 0.0000 C 0 0 -0.4803 -15.7884 0.0000 C 0 0 -0.8810 -13.6410 0.0000 C 0 0 -1.7060 -13.6364 0.0000 N 0 0 -2.1225 -14.3487 0.0000 C 0 0 -1.7139 -15.0655 0.0000 C 0 0 -2.9475 -14.3442 0.0000 C 0 0 10 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 19 24 1 0 11 12 1 0 13 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 1 2 2 0 27 28 2 0 13 14 1 0 28 29 1 0 3 7 1 0 29 30 2 0 14 15 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 15 16 1 0 30 33 1 0 4 8 1 0 33 34 1 0 16 17 2 0 34 35 1 0 17 12 1 0 35 36 1 0 35 37 1 0 M END > 7.61978875828839 > 7.52287874528034 $$$$ CDK 9/16/09,10:0 35 39 0 0 0 0 0 0 0 0999 V2000 -0.0978 -9.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 -10.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 -10.5813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -8.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -8.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -7.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -6.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -6.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -6.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -7.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -8.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -6.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -6.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -6.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 -5.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 -5.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 -5.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 -6.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 -6.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 -6.9101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -8.1249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -9.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -10.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -10.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -9.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -9.0795 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -9.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -10.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 -10.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -9.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 -9.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 -10.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -10.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -10.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 -9.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 33 35 1 0 0 0 0 M END > 8.69897000433602 > 6.83564714421556 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 10.5109 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5097 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2265 -2.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2247 -0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9418 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9426 -1.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6598 -2.2187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3726 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3679 -0.9697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6543 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7930 -2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0771 -1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7944 -0.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6499 0.2628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3599 0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0738 0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7875 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7836 1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0601 1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3493 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4957 1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2534 1.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5762 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.3837 2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8030 2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6291 2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0367 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6164 3.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7917 3.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0833 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 -0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 -0.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 0.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6331 1.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 21 1 0 0 0 0 18 21 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 1 13 1 0 0 0 0 26 27 2 0 0 0 0 3 6 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 6 7 1 0 0 0 0 10 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 5 4 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 13 30 1 0 0 0 0 4 1 1 0 0 0 0 30 31 1 0 0 0 0 18 19 1 0 0 0 0 31 32 1 0 0 0 0 9 10 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 21 22 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 22 25 1 0 0 0 0 36 39 1 0 0 0 0 24 23 1 0 0 0 0 20 40 1 0 0 0 0 M END > 5.85387196432176 > 5.22914798835786 $$$$ CDK 9/16/09,9:20 21 22 0 0 0 0 0 0 0 0999 V2000 12.3611 1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3599 1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0747 0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7912 1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7883 1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0729 2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5012 2.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2172 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9302 2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6462 1.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9270 3.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2204 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2197 0.2466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6465 2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6451 0.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6469 1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0742 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0731 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3588 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3566 2.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7887 0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 9 11 2 0 0 0 0 5 6 2 0 0 0 0 8 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 3 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 5 7 1 0 0 0 0 2 15 1 0 0 0 0 10 16 2 0 0 0 0 3 4 2 0 0 0 0 17 18 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 10 20 1 0 0 0 0 16 19 1 0 0 0 0 19 17 2 0 0 0 0 18 20 2 0 0 0 0 9 10 1 0 0 0 0 17 21 1 0 0 0 0 M END > 6.05551732784983 > 5 $$$$ 11280715232D 1 1.00000 0.00000 0 32 36 0 0 0 999 V2000 2.3417 -3.0250 0.0000 N 0 0 0 0 0 0 0 0 0 1.5542 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2.8375 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 -1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 3.6625 -2.3667 0.0000 C 0 0 3 0 0 0 0 0 0 0.1375 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5750 -0.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0.8542 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 0.5458 0.0000 N 0 0 0 0 0 0 0 0 0 5.3042 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0.1292 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 4.0750 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5833 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5750 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3083 -4.4250 0.0000 F 0 0 0 0 0 0 0 0 0 0.8542 0.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0.1375 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 4.8917 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 11 2 0 0 0 9 2 1 0 0 0 10 20 2 0 0 0 11 6 1 0 0 0 12 8 1 0 0 0 13 26 1 0 0 0 14 9 2 0 0 0 15 9 1 0 0 0 16 7 1 0 0 0 17 7 1 0 0 0 18 7 1 0 0 0 19 21 1 0 0 0 20 25 1 0 0 0 21 15 2 0 0 0 22 14 1 0 0 0 23 19 1 0 0 0 24 12 1 0 0 0 25 6 2 0 0 0 26 17 1 0 0 0 27 16 1 0 0 0 28 24 1 0 0 0 29 24 1 0 0 0 30 29 1 0 0 0 31 28 1 0 0 0 32 30 1 0 0 0 3 5 1 0 0 0 13 27 1 0 0 0 19 22 2 0 0 0 10 8 1 0 0 0 32 31 1 0 0 0 M END > 5.95860731484178 > 5.95860731484178 $$$$ 11280715502D 1 1.00000 0.00000 0 33 36 0 0 0 999 V2000 0.2402 -30.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0.2391 -31.1023 0.0000 N 0 0 0 0 0 0 0 0 0 0.9539 -31.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0.9521 -29.8622 0.0000 C 0 0 0 0 0 0 0 0 0 1.6675 -30.2713 0.0000 C 0 0 0 0 0 0 0 0 0 1.6682 -31.0982 0.0000 C 0 0 0 0 0 0 0 0 0 2.3835 -31.5091 0.0000 N 0 0 0 0 0 0 0 0 0 3.0986 -31.0944 0.0000 C 0 0 0 0 0 0 0 0 0 3.0938 -30.2644 0.0000 N 0 0 0 0 0 0 0 0 0 2.3779 -29.8572 0.0000 C 0 0 0 0 0 0 0 0 0 2.3735 -29.0322 0.0000 N 0 0 0 0 0 0 0 0 0 3.0858 -28.6159 0.0000 C 0 0 0 0 0 0 0 0 0 3.8015 -29.0301 0.0000 C 0 0 0 0 0 0 0 0 0 4.5132 -28.6145 0.0000 C 0 0 0 0 0 0 0 0 0 4.5093 -27.7886 0.0000 C 0 0 0 0 0 0 0 0 0 3.7876 -27.3801 0.0000 C 0 0 0 0 0 0 0 0 0 3.0788 -27.7981 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4743 -29.8626 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1887 -30.2753 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9033 -29.8630 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1885 -31.1003 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6208 -29.4500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7804 -26.5551 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.2210 -27.3714 0.0000 F 0 0 0 0 0 0 0 0 0 -3.3359 -29.0385 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3370 -28.2135 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0520 -27.8020 0.0000 N 0 0 3 0 0 0 0 0 0 -4.0480 -26.9740 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7589 -26.5626 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4753 -26.9726 0.0000 N 0 0 3 0 0 0 0 0 0 -5.4761 -27.7985 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7606 -28.2145 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1887 -26.5583 0.0000 C 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 1 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 2 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 2 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 2 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 3 6 1 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 1 2 1 0 0 0 30 33 1 0 0 0 M END > 9.30102999566398 > 9.15490195998574 $$$$ 11280715422D 1 1.00000 0.00000 0 40 43 0 0 0 999 V2000 -0.4375 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0.2417 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4375 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8083 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0.2417 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1208 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0.2292 0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4833 -0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 1.6042 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8083 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1750 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8583 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5458 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1750 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 1.5792 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 0.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.9125 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9083 -0.7542 0.0000 N 0 0 3 0 0 0 0 0 0 3.6417 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4958 -1.9417 0.0000 O 0 0 0 0 0 0 0 0 0 4.3250 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2208 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5792 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9083 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4958 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 5.0167 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1750 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 5.6875 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 5.0000 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 5.6875 2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 26 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 31 1 0 0 0 28 22 1 0 0 0 29 12 1 0 0 0 30 28 1 0 0 0 31 21 1 0 0 0 32 27 1 0 0 0 33 27 1 0 0 0 34 29 1 0 0 0 35 30 1 0 0 0 36 30 2 0 0 0 37 34 1 0 0 0 38 35 2 0 0 0 39 36 1 0 0 0 40 39 2 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 40 38 1 0 0 0 M END > 7.27572413039921 > 7.11918640771921 $$$$ 11280715482D 1 1.00000 0.00000 0 36 40 0 0 0 999 V2000 4.0625 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6375 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 4.0542 -3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 1.9167 -2.7542 0.0000 N 0 0 3 0 0 0 0 0 0 2.6292 -3.1667 0.0000 O 0 0 0 0 0 0 0 0 0 1.9250 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6375 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -5.6417 0.0000 N 0 0 0 0 0 0 0 0 0 6.1917 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 5.4875 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 4.7667 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 6.1917 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 1.9250 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 6.9042 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 9.1292 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 5.4667 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 8.4125 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 -2.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.7625 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 7.7000 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -5.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0.4792 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0.4792 -1.9167 0.0000 C 0 0 3 0 0 0 0 0 0 9.8417 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 8.4042 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 9.8375 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 9.1167 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 10 4 2 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 5 1 0 0 0 15 6 1 0 0 0 16 20 1 0 0 0 17 10 1 0 0 0 18 16 1 0 0 0 19 23 2 0 0 0 20 25 2 0 0 0 21 7 1 0 0 0 22 7 1 0 0 0 23 26 1 0 0 0 24 12 1 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 17 1 0 0 0 28 22 1 0 0 0 29 21 1 0 0 0 30 28 1 0 0 0 31 19 1 0 0 0 32 23 1 0 0 0 33 27 1 0 0 0 34 30 1 0 0 0 35 36 1 0 0 0 36 32 2 0 0 0 4 11 1 0 0 0 9 17 2 0 0 0 12 16 2 0 0 0 29 30 1 0 0 0 31 35 2 0 0 0 M END > 8.30102999566398 > 8.30102999566398 $$$$ CDK 9/16/09,9:48 23 26 0 0 0 0 0 0 0 0999 V2000 -2.0365 -25.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -26.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -26.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -24.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -25.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 -26.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -25.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -24.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -23.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -24.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -26.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -26.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -26.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -27.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 -27.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -27.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -28.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 -28.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -28.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -29.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 -25.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -26.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -29.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 2 3 1 0 0 0 0 12 15 1 0 0 0 0 14 13 1 0 0 0 0 13 11 1 0 0 0 0 3 6 2 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 6 12 1 0 0 0 0 16 17 2 0 0 0 0 11 7 1 0 0 0 0 17 18 1 0 0 0 0 7 8 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 5 4 2 0 0 0 0 17 20 1 0 0 0 0 4 9 1 0 0 0 0 11 21 1 1 0 0 0 4 1 1 0 0 0 0 12 22 1 1 0 0 0 1 10 1 0 0 0 0 18 23 1 0 0 0 0 M END > 5.46852108295775 > 6.01772876696043 $$$$ 11280715202D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 4.1500 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 -8.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 -9.0625 0.0000 N 0 0 0 0 0 0 0 0 0 3.4292 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 6.2875 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -6.9792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 5.5667 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 6.9875 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 2.0042 -9.0667 0.0000 O 0 0 0 0 0 0 0 0 0 7.7000 -4.9167 0.0000 Br 0 0 0 0 0 0 0 0 0 5.5542 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 6.2792 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 6.2667 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 21 2 0 0 0 16 11 1 0 0 0 17 12 1 0 0 0 18 15 1 0 0 0 19 14 1 0 0 0 20 14 2 0 0 0 21 20 1 0 0 0 22 19 2 0 0 0 23 17 1 0 0 0 24 16 1 0 0 0 7 12 1 0 0 0 13 4 1 0 0 0 15 22 1 0 0 0 M END > 5.18 > 5.1771783546969 $$$$ SciTegic03161210572D 36 39 0 0 0 0 999 V2000 15.5463 -0.8214 0.0000 C 0 0 15.9561 -1.5401 0.0000 C 0 0 16.7816 -1.5436 0.0000 C 0 0 17.1982 -0.8291 0.0000 C 0 0 16.7834 -0.1096 0.0000 C 0 0 15.9592 -0.1097 0.0000 C 0 0 17.1910 -2.2598 0.0000 Cl 0 0 18.0232 -0.8311 0.0000 O 0 0 18.4375 -0.1176 0.0000 C 0 0 19.2625 -0.1196 0.0000 C 0 0 14.7213 -0.8183 0.0000 N 0 0 14.3061 -1.5312 0.0000 C 0 0 13.4821 -1.5234 0.0000 C 0 0 13.0670 -2.2355 0.0000 C 0 0 13.4769 -2.9525 0.0000 N 0 0 14.3061 -2.9529 0.0000 C 0 0 14.7175 -2.2403 0.0000 N 0 0 19.6699 -0.8348 0.0000 C 0 0 20.4941 -0.8372 0.0000 C 0 0 20.9092 -0.1232 0.0000 C 0 0 20.4940 0.5947 0.0000 C 0 0 19.6711 0.5935 0.0000 C 0 0 12.2420 -2.2320 0.0000 C 0 0 13.0745 -0.8061 0.0000 C 0 0 12.6647 -0.0894 0.0000 C 0 0 20.9046 -1.5529 0.0000 F 0 0 12.2555 0.6269 0.0000 C 0 0 12.6741 1.3364 0.0000 C 0 0 12.2655 2.0523 0.0000 C 0 0 11.4397 2.0564 0.0000 C 0 0 11.0241 1.3388 0.0000 C 0 0 11.4351 0.6259 0.0000 C 0 0 10.1991 1.3396 0.0000 C 0 0 9.7873 2.0545 0.0000 N 0 0 8.9623 2.0553 0.0000 C 0 0 10.2005 2.7685 0.0000 C 0 0 10 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 1 2 2 0 27 28 2 0 13 14 1 0 28 29 1 0 3 7 1 0 29 30 2 0 14 15 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 15 16 1 0 31 33 1 0 4 8 1 0 33 34 1 0 16 17 2 0 34 35 1 0 17 12 1 0 34 36 1 0 M END > 7.25963731050576 > 7.13667713987954 $$$$ CDK 9/16/09,9:49 33 37 0 0 0 0 0 0 0 0999 V2000 8.1234 -14.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5437 -15.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5450 -14.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8345 -14.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 -16.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -15.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 -16.2122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8290 -16.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6502 -16.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 -16.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 -15.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0023 -14.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -13.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 -13.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 -14.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6398 -15.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 -14.1139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2607 -14.4357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9753 -14.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9698 -15.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6837 -16.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4004 -15.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3988 -14.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6844 -14.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1130 -14.4323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6818 -13.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3957 -13.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3932 -12.3700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1065 -11.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1060 -11.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3914 -10.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6755 -11.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6744 -11.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 7.79588001734407 > 8.15490195998574 $$$$ 11280715422D 1 1.00000 0.00000 0 44 48 0 0 0 999 V2000 0.1875 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0.1875 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4250 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0333 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 -1.5167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4250 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6375 -0.1167 0.0000 N 0 0 0 0 0 0 0 0 0 2.0042 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0333 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6125 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2458 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6750 -0.4667 0.0000 N 0 0 3 0 0 0 0 0 0 2.6042 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3917 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8500 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4625 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2458 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 1.9875 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8958 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2833 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2833 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6750 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 0.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -5.8958 -1.1625 0.0000 C 0 0 3 0 0 0 0 0 0 1.3792 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7792 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0708 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6458 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 4.4542 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5000 -1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6458 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2458 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6250 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 5.2417 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 5.7750 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 25 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 14 2 0 0 0 25 32 2 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 15 1 0 0 0 29 15 1 0 0 0 30 16 1 0 0 0 31 27 1 0 0 0 32 19 1 0 0 0 33 23 1 0 0 0 34 22 1 0 0 0 35 12 1 0 0 0 36 33 1 0 0 0 37 31 1 0 0 0 38 35 1 0 0 0 39 36 2 0 0 0 40 36 1 0 0 0 41 38 1 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 43 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 20 16 2 0 0 0 31 26 1 0 0 0 44 42 2 0 0 0 M END > 6.65560772631489 > 6.77211329538633 $$$$ 11280715512D 1 1.00000 0.00000 0 31 34 0 0 0 999 V2000 -4.2223 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2234 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5086 -4.0527 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7922 -3.6394 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7950 -2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5104 -2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0770 -4.0507 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9382 -4.0518 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3632 -3.6371 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6481 -4.0485 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6515 -4.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0.0628 -5.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0.7776 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0.7736 -4.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0.0588 -3.6327 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3666 -5.2834 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.4933 -5.2800 0.0000 N 0 0 0 0 0 0 0 0 0 1.4957 -6.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0.7808 -6.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0.7829 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 1.4991 -7.7529 0.0000 N 0 0 0 0 0 0 0 0 0 2.2092 -6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 2.2141 -7.3315 0.0000 C 0 0 0 0 0 0 0 0 0 2.9211 -6.0942 0.0000 C 0 0 0 0 0 0 0 0 0 3.6333 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 4.3458 -5.2583 0.0000 C 0 0 0 0 0 0 0 0 0 5.0625 -5.6700 0.0000 C 0 0 0 0 0 0 0 0 0 5.7745 -5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 5.7703 -4.4278 0.0000 C 0 0 0 0 0 0 0 0 0 5.0482 -4.0192 0.0000 N 0 0 0 0 0 0 0 0 0 4.3392 -4.4376 0.0000 C 0 0 0 0 0 0 0 0 0 15 10 2 0 0 0 3 4 2 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 1 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 2 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 1 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 2 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 1 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 M END > 7.13076828026902 > 6.85387196432176 $$$$ 02060813472D 1 1.00000 0.00000 0 33 38 0 0 0 999 V2000 -1.8312 -22.7454 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8312 -21.4113 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3183 -22.0784 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0874 -20.6254 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0495 -21.6674 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0495 -22.4893 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3322 -22.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0.3810 -22.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0.3810 -21.6674 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3322 -21.2523 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3322 -20.4304 0.0000 N 0 0 0 0 0 0 0 0 0 0.3810 -20.0153 0.0000 C 0 0 0 0 0 0 0 0 0 1.0940 -20.4304 0.0000 C 0 0 0 0 0 0 0 0 0 1.0940 -18.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0.3809 -19.1934 0.0000 C 0 0 0 0 0 0 0 0 0 1.8072 -19.1934 0.0000 C 0 0 0 0 0 0 0 0 0 1.8072 -20.0153 0.0000 C 0 0 0 0 0 0 0 0 0 2.5931 -20.2714 0.0000 C 0 0 0 0 0 0 0 0 0 3.0759 -19.6044 0.0000 N 0 0 0 0 0 0 0 0 0 2.5931 -18.9373 0.0000 N 0 0 3 0 0 0 0 0 0 2.8450 -18.1515 0.0000 C 0 0 0 0 0 0 0 0 0 3.6599 -18.0231 0.0000 C 0 0 0 0 0 0 0 0 0 4.1820 -18.6629 0.0000 C 0 0 0 0 0 0 0 0 0 4.9969 -18.5345 0.0000 C 0 0 0 0 0 0 0 0 0 5.2896 -17.7663 0.0000 C 0 0 0 0 0 0 0 0 0 4.7716 -17.1265 0.0000 C 0 0 0 0 0 0 0 0 0 3.9567 -17.2549 0.0000 C 0 0 0 0 0 0 0 0 0 5.5150 -19.1744 0.0000 F 0 0 0 0 0 0 0 0 0 -2.8945 -20.4536 0.0000 N 0 0 3 0 0 0 0 0 0 -3.2308 -19.7021 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0500 -19.7866 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2218 -20.5937 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5086 -21.0046 0.0000 C 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 5 2 2 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 2 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 29 1 0 0 0 M END > 6.30102999566398 > 6.44369749923271 $$$$ SciTegic04151115542D 39 43 0 0 0 0 999 V2000 13.9027 -1.8750 0.0000 C 0 0 13.9016 -2.7023 0.0000 C 0 0 14.6164 -3.1152 0.0000 C 0 0 14.6146 -1.4622 0.0000 C 0 0 15.3300 -1.8713 0.0000 C 0 0 15.3307 -2.6982 0.0000 C 0 0 16.0460 -3.1091 0.0000 N 0 0 16.7611 -2.6944 0.0000 C 0 0 16.7563 -1.8644 0.0000 N 0 0 16.0404 -1.4572 0.0000 C 0 0 16.0360 -0.6322 0.0000 N 0 0 16.7483 -0.2159 0.0000 C 0 0 17.4603 -0.6280 0.0000 C 0 0 18.1721 -0.2124 0.0000 C 0 0 18.1682 0.6134 0.0000 C 0 0 17.4465 1.0220 0.0000 C 0 0 16.7377 0.6040 0.0000 C 0 0 18.8886 -0.6215 0.0000 Cl 0 0 18.8799 1.0307 0.0000 O 0 0 19.5971 0.6229 0.0000 C 0 0 20.3088 1.0401 0.0000 C 0 0 21.0240 0.6298 0.0000 C 0 0 21.7353 1.0463 0.0000 C 0 0 21.7302 1.8722 0.0000 C 0 0 21.0080 2.2797 0.0000 C 0 0 20.2997 1.8608 0.0000 C 0 0 22.4522 0.6382 0.0000 F 0 0 13.1903 -1.4628 0.0000 C 0 0 13.1914 -0.6367 0.0000 C 0 0 12.4777 -0.2244 0.0000 C 0 0 11.7623 -0.6372 0.0000 C 0 0 11.7652 -1.4664 0.0000 C 0 0 12.4795 -1.8749 0.0000 C 0 0 11.0523 -1.8816 0.0000 C 0 0 10.3362 -1.4718 0.0000 C 0 0 9.6233 -1.8870 0.0000 C 0 0 8.9073 -1.4772 0.0000 N 0 0 9.6264 -2.7120 0.0000 O 0 0 8.1944 -1.8924 0.0000 O 0 0 8 9 1 0 15 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 12 13 2 0 3 6 2 0 28 29 2 0 13 14 1 0 29 30 1 0 6 7 1 0 30 31 2 0 14 15 2 0 31 32 1 0 1 2 2 0 32 33 2 0 33 28 1 0 1 28 1 0 15 16 1 0 32 34 1 0 7 8 2 0 34 35 2 0 16 17 2 0 35 36 1 0 17 12 1 0 36 37 1 0 5 4 2 0 36 38 2 0 14 18 1 0 37 39 1 0 M END > 7.74472749489669 > 7.95860731484177 $$$$ CDK 6/4/10,11:42 17 18 0 0 0 0 0 0 0 0999 V2000 5.0981 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 -2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 -2.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5281 -2.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5252 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9569 -2.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6719 -2.6816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3858 -2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1648 -2.5281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6529 -1.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1713 -1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3855 -1.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4299 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 -1.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 M END > 5.23807216157947 > 5.03763066432998 $$$$ 11280715212D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 1.6667 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -2.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0.9042 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6250 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 3.9667 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 4.7292 -0.3875 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3875 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1583 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 3.9542 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3875 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9208 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.7167 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 -2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 5.4875 0.0583 0.0000 Br 0 0 0 0 0 0 0 0 0 3.9542 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 4.7167 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6250 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 7 2 0 0 0 16 9 1 0 0 0 17 14 1 0 0 0 18 16 2 0 0 0 19 14 2 0 0 0 20 17 2 0 0 0 21 18 1 0 0 0 22 12 1 0 0 0 23 21 1 0 0 0 24 25 2 0 0 0 25 16 1 0 0 0 26 24 1 0 0 0 27 22 1 0 0 0 8 12 1 0 0 0 15 4 1 0 0 0 21 26 2 0 0 0 M END > 6.09151498112135 > 5.32975414692588 $$$$ CDK 9/16/09,10:0 39 43 0 0 0 0 0 0 0 0999 V2000 13.3768 -16.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3755 -16.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0885 -17.3412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0865 -15.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0825 -14.8630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3662 -14.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3667 -13.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6512 -13.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9376 -13.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9441 -14.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -14.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2208 -13.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5088 -13.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7918 -13.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7916 -12.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0755 -12.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3626 -12.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 -13.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0868 -13.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6597 -13.6701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2331 -14.8849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.8051 -16.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8057 -16.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5936 -17.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0801 -16.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5927 -15.8394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.9073 -16.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3927 -17.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1772 -16.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1765 -16.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3918 -15.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8448 -17.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5983 -17.0641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2660 -17.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0195 -17.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6872 -17.6969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.2652 -18.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2236 -17.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1559 -18.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 1 2 2 0 0 0 0 35 36 1 0 0 0 0 16 17 2 0 0 0 0 36 37 1 0 0 0 0 7 8 1 0 0 0 0 36 38 2 0 0 0 0 17 18 1 0 0 0 0 36 39 2 0 0 0 0 M END > 8.15490195998574 > 6.94692155651658 $$$$ SciTegic01161211232D 29 30 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 C 0 0 4.9319 -2.0991 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 N 0 0 2.6003 -3.7467 0.0000 C 0 0 2.6056 -5.2467 0.0000 C 0 0 3.9072 -5.9922 0.0000 C 0 0 5.2037 -5.2377 0.0000 C 0 0 6.2450 -5.8341 0.0000 F 0 0 5.1985 -3.7377 0.0000 C 0 0 3.8969 -2.9922 0.0000 C 0 0 6.4956 -2.9828 0.0000 C 0 0 7.5373 -3.5786 0.0000 F 0 0 6.4911 -1.7829 0.0000 F 0 0 7.5325 -2.3788 0.0000 F 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 10.2984 -1.4947 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 3 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 11 24 2 0 24 5 1 0 24 25 1 0 25 26 2 0 26 3 1 0 26 27 1 0 27 28 1 0 M END > 6.79588001734407 > 6.79588001734407 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 5.0508 -8.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 -8.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 -9.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -7.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4800 -8.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 -8.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1969 -9.4044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 -8.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 -8.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 -7.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -9.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 -8.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1869 -6.9260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 -6.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6090 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3218 -6.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3179 -5.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5953 -5.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8855 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0290 -5.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7857 -5.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1096 -4.4421 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9159 -4.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3348 -4.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1598 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5668 -4.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1470 -3.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3235 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -9.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -8.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -9.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -8.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 -9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -10.2245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -10.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -10.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -10.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 -7.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -6.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 -4.4498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 21 24 1 0 0 0 0 23 22 1 0 0 0 0 22 20 1 0 0 0 0 17 20 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 10 13 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 3 6 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 14 15 2 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 5 4 2 0 0 0 0 34 37 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 1 38 1 0 0 0 0 19 14 1 0 0 0 0 38 39 1 0 0 0 0 20 21 2 0 0 0 0 18 40 1 0 0 0 0 M END > 7.79588001734407 > 7.42021640338319 $$$$ 11280715482D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 -0.4083 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6833 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4083 -2.3500 0.0000 N 0 0 3 0 0 0 0 0 0 -1.1958 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1958 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3042 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 -1.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0.3042 -2.7625 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5083 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3042 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9208 -1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4458 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 1.0417 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9208 -2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 1.1042 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7458 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2583 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1583 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0.4750 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 6 1 0 0 0 12 9 2 0 0 0 13 4 1 0 0 0 14 11 1 0 0 0 15 9 1 0 0 0 16 14 1 0 0 0 17 15 1 0 0 0 18 16 2 0 0 0 19 16 1 0 0 0 20 13 1 0 0 0 21 17 1 0 0 0 22 19 2 0 0 0 23 18 1 0 0 0 24 22 1 0 0 0 2 5 2 0 0 0 8 10 2 0 0 0 23 24 2 0 0 0 M END > 6.69897000433602 > 5.14266750356873 $$$$ 05270816392D 1 1.00000 0.00000 0 37 42 0 1 0 999 V2000 7.1777 -27.3583 0.0000 C 0 0 0 0 0 0 0 0 0 7.1766 -28.1857 0.0000 C 0 0 0 0 0 0 0 0 0 7.8914 -28.5985 0.0000 C 0 0 0 0 0 0 0 0 0 7.8896 -26.9455 0.0000 C 0 0 0 0 0 0 0 0 0 8.6050 -27.3547 0.0000 C 0 0 0 0 0 0 0 0 0 8.6057 -28.1815 0.0000 C 0 0 0 0 0 0 0 0 0 9.3210 -28.5925 0.0000 N 0 0 0 0 0 0 0 0 0 10.0361 -28.1777 0.0000 C 0 0 0 0 0 0 0 0 0 10.0313 -27.3477 0.0000 N 0 0 0 0 0 0 0 0 0 9.3154 -26.9405 0.0000 C 0 0 0 0 0 0 0 0 0 9.3110 -26.1155 0.0000 N 0 0 0 0 0 0 0 0 0 10.0233 -25.6992 0.0000 C 0 0 0 0 0 0 0 0 0 10.7353 -26.1114 0.0000 C 0 0 0 0 0 0 0 0 0 10.7215 -24.4614 0.0000 C 0 0 0 0 0 0 0 0 0 10.0127 -24.8793 0.0000 C 0 0 0 0 0 0 0 0 0 7.8871 -26.1205 0.0000 O 0 0 0 0 0 0 0 0 0 7.1714 -25.7102 0.0000 C 0 0 2 0 0 0 0 0 0 7.1690 -24.8852 0.0000 C 0 0 0 0 0 0 0 0 0 6.4582 -26.1248 0.0000 C 0 0 0 0 0 0 0 0 0 5.7425 -25.7144 0.0000 N 0 0 3 0 0 0 0 0 0 6.4606 -26.9498 0.0000 O 0 0 0 0 0 0 0 0 0 11.4432 -24.8699 0.0000 C 0 0 0 0 0 0 0 0 0 11.4470 -25.6943 0.0000 C 0 0 0 0 0 0 0 0 0 12.2323 -25.9455 0.0000 C 0 0 0 0 0 0 0 0 0 12.7138 -25.2762 0.0000 N 0 0 0 0 0 0 0 0 0 12.2261 -24.6116 0.0000 N 0 0 3 0 0 0 0 0 0 12.4767 -23.8268 0.0000 C 0 0 0 0 0 0 0 0 0 13.2929 -23.7015 0.0000 C 0 0 0 0 0 0 0 0 0 13.8742 -24.2860 0.0000 S 0 0 0 0 0 0 0 0 0 14.6118 -23.9146 0.0000 C 0 0 0 0 0 0 0 0 0 14.4865 -23.0983 0.0000 C 0 0 0 0 0 0 0 0 0 13.6715 -22.9654 0.0000 N 0 0 0 0 0 0 0 0 0 5.7429 -24.8906 0.0000 C 0 0 0 0 0 0 0 0 0 5.0313 -24.4803 0.0000 C 0 0 0 0 0 0 0 0 0 4.3156 -24.8914 0.0000 O 0 0 0 0 0 0 0 0 0 4.3161 -25.7174 0.0000 C 0 0 0 0 0 0 0 0 0 5.0323 -26.1322 0.0000 C 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 5 4 2 0 0 0 17 18 1 1 0 0 8 9 1 0 0 0 17 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 22 23 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 2 3 1 0 0 0 11 12 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 22 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 13 23 1 0 0 0 3 6 2 0 0 0 22 14 1 0 0 0 6 7 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 28 2 0 0 0 20 33 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 1 2 2 0 0 0 4 16 1 0 0 0 7 8 2 0 0 0 20 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 M END > 8.79588001734407 > 8.56863623584101 $$$$ CDK 9/16/09,10:0 40 45 0 0 0 0 0 0 0 0999 V2000 11.8002 -24.0803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7990 -24.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5119 -25.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5099 -23.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5061 -22.8426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7898 -22.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7901 -21.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0746 -21.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3611 -21.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3676 -22.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 -22.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6442 -21.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9323 -21.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2153 -21.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2151 -20.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 -19.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 -20.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 -21.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 -21.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -21.6497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6566 -22.8645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.2287 -24.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2292 -24.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0171 -25.1591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5036 -24.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0162 -23.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3308 -24.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8163 -25.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6006 -24.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6001 -24.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8153 -23.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2684 -25.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0218 -25.0436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6896 -25.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4431 -25.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1077 -25.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8605 -25.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9468 -24.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2740 -24.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5237 -24.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 1 2 2 0 0 0 0 35 36 2 0 0 0 0 16 17 2 0 0 0 0 36 37 1 0 0 0 0 7 8 1 0 0 0 0 37 38 2 0 0 0 0 17 18 1 0 0 0 0 38 39 1 0 0 0 0 22 4 2 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 M END > 7.26760624017703 > 6.0467236633327 $$$$ SciTegic02291217272D 35 38 0 0 0 0 999 V2000 -2.0515 -9.7381 0.0000 N 0 0 -2.0527 -10.5655 0.0000 C 0 0 -1.3379 -10.9784 0.0000 N 0 0 -0.6213 -10.5651 0.0000 C 0 0 -0.6242 -9.7344 0.0000 C 0 0 -1.3397 -9.3253 0.0000 C 0 0 -1.3421 -8.5003 0.0000 N 0 0 0.0938 -10.9764 0.0000 O 0 0 0.8077 -10.5628 0.0000 C 0 0 1.5195 -10.9746 0.0000 C 0 0 2.2328 -10.5617 0.0000 C 0 0 2.2320 -9.7357 0.0000 C 0 0 1.5118 -9.3245 0.0000 C 0 0 0.8014 -9.7398 0.0000 C 0 0 -2.0578 -8.0898 0.0000 C 0 0 -2.0569 -7.2656 0.0000 C 0 0 -2.7719 -6.8552 0.0000 C 0 0 -3.4861 -7.2700 0.0000 C 0 0 -3.4810 -8.0992 0.0000 C 0 0 -2.7656 -8.5059 0.0000 C 0 0 -4.1929 -8.5165 0.0000 Cl 0 0 -4.2025 -6.8606 0.0000 O 0 0 -4.2060 -6.0355 0.0000 C 0 0 -3.4932 -5.6199 0.0000 C 0 0 -2.7756 -6.0317 0.0000 C 0 0 -2.0633 -5.6168 0.0000 C 0 0 -2.0664 -4.7909 0.0000 C 0 0 -2.7878 -4.3816 0.0000 C 0 0 -3.4970 -4.7989 0.0000 C 0 0 -1.3473 -6.0266 0.0000 F 0 0 1.5076 -8.4995 0.0000 N 0 0 2.2200 -8.0833 0.0000 C 0 0 2.2158 -7.2583 0.0000 O 0 0 2.9366 -8.4922 0.0000 C 0 0 2.9408 -9.3172 0.0000 C 0 0 16 17 1 0 17 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 2 0 15 16 2 0 32 34 1 0 4 8 1 0 34 35 2 0 M END > 7.43179827593301 > 7.53760200210104 $$$$ CDK 9/16/09,9:58 30 35 0 0 0 0 0 0 0 0999 V2000 8.9736 0.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9724 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6872 -1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6854 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4056 -0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1931 -0.8528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1853 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6706 -0.1797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4864 -0.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8180 0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3276 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5135 1.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6830 1.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9673 1.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9682 2.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2533 3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2596 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 1.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5406 2.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7525 2.9394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 2.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 3.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 4.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 4.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 3.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 2.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 1 0 0 0 0 7 9 1 0 0 0 0 15 16 2 0 0 0 0 8 5 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 1 2 1 0 0 0 0 19 18 2 0 0 0 0 18 15 1 0 0 0 0 19 20 1 0 0 0 0 5 4 1 0 0 0 0 8 9 1 0 0 0 0 4 1 2 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 19 1 0 0 0 0 10 11 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 2 3 2 0 0 0 0 26 27 1 0 0 0 0 12 13 2 0 0 0 0 27 28 2 0 0 0 0 13 8 1 0 0 0 0 28 29 1 0 0 0 0 3 6 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 M END > 5.30016227413275 > 5.80134291304558 $$$$ SciTegic04151115542D 28 32 0 0 0 0 999 V2000 0.7696 -17.3811 0.0000 N 0 0 1.4852 -16.9684 0.0000 C 0 0 1.4823 -16.1388 0.0000 N 0 0 0.7678 -15.7302 0.0000 C 0 0 0.0556 -16.9688 0.0000 N 0 0 0.0523 -16.1409 0.0000 C 0 0 -0.7354 -15.8881 0.0000 C 0 0 -1.2201 -16.5601 0.0000 C 0 0 -0.7306 -17.2277 0.0000 C 0 0 0.7671 -14.9062 0.0000 N 0 0 1.4804 -14.4936 0.0000 C 0 0 2.1916 -14.9054 0.0000 C 0 0 2.1852 -13.2575 0.0000 C 0 0 1.4754 -13.6716 0.0000 C 0 0 2.9041 -13.6686 0.0000 C 0 0 2.9077 -14.4893 0.0000 C 0 0 3.6894 -14.7395 0.0000 C 0 0 4.1689 -14.0734 0.0000 N 0 0 3.6828 -13.4118 0.0000 N 0 0 4.0913 -12.6962 0.0000 C 0 0 -1.1387 -15.1696 0.0000 C 0 0 -1.9643 -15.1645 0.0000 N 0 0 -2.3714 -14.4453 0.0000 C 0 0 -3.1932 -14.4383 0.0000 C 0 0 -3.6142 -15.1488 0.0000 C 0 0 -3.2071 -15.8680 0.0000 C 0 0 -2.3789 -15.8768 0.0000 C 0 0 -4.4382 -15.1406 0.0000 N 0 0 15 13 1 0 2 3 1 0 13 14 2 0 14 11 1 0 15 16 2 0 3 4 2 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 4 6 1 0 7 21 1 0 4 10 1 0 21 22 1 0 22 23 1 0 5 6 1 0 10 11 1 0 1 2 2 0 11 12 2 0 12 16 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 5 1 1 0 25 28 1 0 M END > 6.02227639471115 > 6.44369749923271 $$$$ CDK 6/4/10,11:42 27 29 0 0 0 0 0 0 0 0999 V2000 -5.0806 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 3.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 1.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 1.7936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 3.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 3.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 3.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -0.6752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 2.1915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 M END > 5.70333480973847 > 5.46218090492673 $$$$ SciTegic01161211253D 33 35 0 0 0 0 999 V2000 1.9027 -12.4750 0.0000 C 0 0 1.9016 -13.3023 0.0000 C 0 0 2.6164 -13.7152 0.0000 C 0 0 2.6146 -12.0622 0.0000 C 0 0 3.3300 -12.4713 0.0000 C 0 0 3.3307 -13.2982 0.0000 C 0 0 4.0460 -13.7091 0.0000 N 0 0 4.7611 -13.2944 0.0000 C 0 0 4.7563 -12.4644 0.0000 N 0 0 4.0404 -12.0572 0.0000 C 0 0 1.1882 -12.0626 0.0000 O 0 0 4.0360 -11.2322 0.0000 N 0 0 4.7483 -10.8159 0.0000 C 0 0 1 0 0 0 0.4738 -12.4753 0.0000 C 0 0 -0.2408 -12.0630 0.0000 C 0 0 -0.9551 -12.4756 0.0000 C 0 0 -1.6697 -12.0633 0.0000 C 0 0 -2.3841 -12.4760 0.0000 C 0 0 -3.0987 -12.0637 0.0000 C 0 0 -3.8130 -12.4763 0.0000 C 0 0 -4.5276 -12.0640 0.0000 N 0 0 -3.8128 -13.3013 0.0000 O 0 0 -5.2420 -12.4767 0.0000 O 0 0 5.4650 -11.2246 0.0000 C 0 0 5.4641 -12.0469 0.0000 C 0 0 6.1799 -12.4556 0.0000 C 0 0 6.8932 -12.0392 0.0000 C 0 0 6.8861 -11.2100 0.0000 C 0 0 6.1697 -10.8051 0.0000 C 0 0 1.1868 -13.7143 0.0000 O 0 0 0.4726 -13.3012 0.0000 C 0 0 4.7439 -9.9909 0.0000 C 0 0 7.6103 -12.4470 0.0000 F 0 0 15 16 1 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 1 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 20 22 2 0 21 23 1 0 1 11 1 0 13 24 1 0 2 3 1 0 24 25 2 0 10 12 1 0 25 26 1 0 5 6 1 0 26 27 2 0 12 13 1 0 27 28 1 0 3 6 2 0 28 29 2 0 29 24 1 0 11 14 1 0 2 30 1 0 6 7 1 0 30 31 1 0 14 15 1 0 13 32 1 1 1 2 2 0 27 33 1 0 M END > 6.90101036059882 > 6.75696195131371 $$$$ 05080814042D 1 1.00000 0.00000 0 37 41 0 1 0 999 V2000 -2.9440 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9453 -1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2323 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2343 -0.7238 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5162 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5151 -1.9599 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7992 -2.3710 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0838 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0889 -1.1252 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8054 -0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8100 0.1070 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2382 0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0979 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0.6143 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 1.3259 0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 1.3217 1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0.5999 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1088 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 2.0333 1.7706 0.0000 O 0 0 0 0 0 0 0 0 0 2.0425 0.1185 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.7506 1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 3.4622 1.7805 0.0000 C 0 0 0 0 0 0 0 0 0 4.1764 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 4.8875 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 4.8821 2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 4.1598 3.0197 0.0000 C 0 0 0 0 0 0 0 0 0 3.4517 2.6006 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9545 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6671 0.0945 0.0000 C 0 0 2 0 0 0 0 0 0 -4.4216 0.4293 0.0000 N 0 0 3 0 0 0 0 0 0 -4.9707 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5549 -0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7487 -0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5955 1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9840 1.7896 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3809 1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5548 2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 4 1 1 0 0 0 15 20 1 0 0 0 9 10 2 0 0 0 19 21 1 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 2 3 1 0 0 0 24 25 2 0 0 0 4 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 3 6 2 0 0 0 29 28 1 1 0 0 29 30 1 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 1 2 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 29 1 0 0 0 15 16 2 0 0 0 30 34 1 0 0 0 7 8 2 0 0 0 34 35 2 0 0 0 16 17 1 0 0 0 34 36 1 0 0 0 5 4 2 0 0 0 36 37 1 0 0 0 M END > 7.01322826573375 > 8.69897000433602 $$$$ CDK 9/16/09,10:0 39 43 0 0 0 0 0 0 0 0999 V2000 12.5338 -24.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5325 -25.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2455 -26.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2435 -24.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2397 -23.5809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5233 -23.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5237 -22.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8082 -21.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0946 -22.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1012 -23.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8173 -23.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3777 -21.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6657 -22.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9488 -21.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 -21.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2325 -20.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -21.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 -21.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2437 -22.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 -22.3880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3902 -23.6028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.9622 -24.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9627 -25.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7508 -25.8976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.2372 -25.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7499 -24.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0645 -25.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5498 -25.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3343 -25.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3338 -24.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5489 -24.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0021 -26.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7555 -25.7821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4233 -26.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1767 -25.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8445 -26.4149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.4225 -26.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3809 -25.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3131 -27.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 1 2 2 0 0 0 0 35 36 1 0 0 0 0 16 17 2 0 0 0 0 36 37 1 0 0 0 0 7 8 1 0 0 0 0 36 38 2 0 0 0 0 17 18 1 0 0 0 0 36 39 2 0 0 0 0 M END > 6.86012091359876 > 6.8153085691824 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 10.2027 -7.3458 0.0000 C 0 0 10.2016 -8.1732 0.0000 C 0 0 10.9164 -8.5860 0.0000 C 0 0 11.6328 -8.1727 0.0000 C 0 0 11.6300 -7.3422 0.0000 C 0 0 10.9146 -6.9330 0.0000 C 0 0 12.3444 -8.5867 0.0000 C 0 0 12.3166 -9.4116 0.0000 N 0 0 13.0924 -9.6923 0.0000 N 0 0 13.5992 -9.0413 0.0000 C 0 0 13.1365 -8.3582 0.0000 C 0 0 14.4227 -9.0669 0.0000 C 0 0 14.8107 -9.7962 0.0000 C 0 0 15.6345 -9.8238 0.0000 C 0 0 16.0712 -9.1228 0.0000 C 0 0 15.6782 -8.3926 0.0000 C 0 0 14.8556 -8.3686 0.0000 C 0 0 13.3165 -10.4865 0.0000 C 0 0 12.8098 -11.1375 0.0000 N 0 0 13.2723 -11.8206 0.0000 C 0 0 14.0650 -11.5918 0.0000 C 0 0 14.0922 -10.7672 0.0000 S 0 0 12.9916 -12.5964 0.0000 O 0 0 16.8958 -9.1490 0.0000 O 0 0 17.3307 -8.4479 0.0000 C 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 15 24 1 0 5 6 2 0 24 25 1 0 M END > 5.36957212497498 > 5.20690839982342 $$$$ 08180812472D 1 1.00000 0.00000 0 37 41 0 0 0 999 V2000 10.1597 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 11.5907 -0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 11.5875 0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 10.8695 0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 10.8714 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 10.1588 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 9.5490 -1.3539 0.0000 N 0 0 3 0 0 0 0 0 0 9.8843 -2.1049 0.0000 N 0 0 0 0 0 0 0 0 0 10.7018 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 8.7240 -1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 8.3124 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 8.7293 0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 8.3183 0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 7.4925 0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 7.0793 0.0710 0.0000 C 0 0 0 0 0 0 0 0 0 7.4926 -0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 6.2543 0.0691 0.0000 F 0 0 0 0 0 0 0 0 0 12.3000 0.4476 0.0000 N 0 0 0 0 0 0 0 0 0 13.0166 0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 13.0180 -0.7851 0.0000 N 0 0 0 0 0 0 0 0 0 13.7337 -1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 14.4471 -0.7778 0.0000 N 0 0 0 0 0 0 0 0 0 14.4403 0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 13.7241 0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 15.1512 0.4699 0.0000 N 0 0 0 0 0 0 0 0 0 13.7164 1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 14.4270 1.7007 0.0000 N 0 0 0 0 0 0 0 0 0 14.4192 2.5256 0.0000 O 0 0 0 0 0 0 0 0 0 15.1298 2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 15.8481 2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 15.8540 1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 16.5716 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 17.2831 1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 17.2727 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 16.5547 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 16.5445 3.7827 0.0000 O 0 0 0 0 0 0 0 0 0 17.2538 4.2040 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 3 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 4 1 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 5 2 2 0 0 0 23 25 1 0 0 0 11 12 2 0 0 0 24 26 1 0 0 0 1 6 2 0 0 0 26 27 2 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 2 3 1 0 0 0 28 29 1 0 0 0 13 14 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 14 15 1 0 0 0 31 32 1 0 0 0 3 4 2 0 0 0 32 33 2 0 0 0 15 16 2 0 0 0 33 34 1 0 0 0 16 11 1 0 0 0 34 35 2 0 0 0 35 30 1 0 0 0 6 7 1 0 0 0 35 36 1 0 0 0 15 17 1 0 0 0 36 37 1 0 0 0 M END > 7.32790214206428 > 6.36151074304536 $$$$ 11280715422D 1 1.00000 0.00000 0 42 45 0 0 0 999 V2000 -0.6708 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0458 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6708 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3208 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 -1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3208 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0458 0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5833 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 1.2292 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 4.3375 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 1.8625 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 5.0250 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.5917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8583 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4958 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 3.9375 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 1.2125 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 5.1792 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 4.1792 0.3083 0.0000 F 0 0 0 0 0 0 0 0 0 2.5000 0.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.5792 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7708 -0.6792 0.0000 N 0 0 3 0 0 0 0 0 0 4.6250 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5875 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 5.8750 2.2083 0.0000 F 0 0 0 0 0 0 0 0 0 -5.1250 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4000 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7708 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5875 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 16 2 0 0 0 15 10 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 21 2 0 0 0 19 14 1 0 0 0 20 7 2 0 0 0 21 9 1 0 0 0 22 29 1 0 0 0 23 22 1 0 0 0 24 15 1 0 0 0 25 24 2 0 0 0 26 23 1 0 0 0 27 15 2 0 0 0 28 16 1 0 0 0 29 33 2 0 0 0 30 35 1 0 0 0 31 14 1 0 0 0 32 17 1 0 0 0 33 21 1 0 0 0 34 38 1 0 0 0 35 28 2 0 0 0 36 12 1 0 0 0 37 30 1 0 0 0 38 25 1 0 0 0 39 34 1 0 0 0 40 34 1 0 0 0 41 36 1 0 0 0 42 41 1 0 0 0 12 8 1 0 0 0 20 4 1 0 0 0 22 17 2 0 0 0 30 19 2 0 0 0 M END > 6.95860731484177 > 7.09151498112135 $$$$ 11280715122D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 2.0917 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6125 -2.3667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0250 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5458 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 2.0917 -1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5083 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5875 -1.7667 0.0000 N 0 0 3 0 0 0 0 0 0 -3.6333 -2.3625 0.0000 N 0 0 3 0 0 0 0 0 0 1.5750 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0.0167 -2.0667 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0.5375 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5083 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 1.0542 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0708 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1208 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6000 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1083 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6333 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 3.6417 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0.5375 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 4.1625 -1.4625 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.1583 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.6375 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1625 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 1 0 0 0 5 4 3 0 0 0 6 1 1 0 0 0 7 13 1 0 0 0 8 20 1 0 0 0 9 24 1 0 0 0 10 2 1 0 0 0 11 2 2 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 3 1 0 0 0 15 11 1 0 0 0 16 6 1 0 0 0 17 16 2 0 0 0 18 7 2 0 0 0 19 10 2 0 0 0 20 5 1 0 0 0 21 22 1 0 0 0 22 8 1 0 0 0 23 8 1 0 0 0 24 23 1 0 0 0 25 17 1 0 0 0 26 15 2 0 0 0 27 25 1 0 0 0 28 9 1 0 0 0 29 30 2 0 0 0 30 16 1 0 0 0 31 29 1 0 0 0 32 28 1 0 0 0 12 10 1 0 0 0 26 19 1 0 0 0 31 25 2 0 0 0 21 9 1 0 0 0 M END > 7.18708664335714 > 6.73754891026957 $$$$ SciTegic11141214522D 31 34 0 0 0 0 999 V2000 -3.8862 0.7869 0.0000 C 0 0 -4.6007 1.1994 0.0000 C 0 0 -5.3152 0.7869 0.0000 O 0 0 -5.3152 -0.0381 0.0000 C 0 0 -4.6007 -0.4506 0.0000 C 0 0 -3.8862 -0.0381 0.0000 N 0 0 -3.1718 -0.4506 0.0000 C 0 0 -2.4573 -0.0381 0.0000 C 0 0 -1.7428 -0.4506 0.0000 C 0 0 -1.0284 -0.0381 0.0000 O 0 0 -0.3139 -0.4506 0.0000 C 0 0 -0.3139 -1.2756 0.0000 C 0 0 0.4006 -1.6881 0.0000 C 0 0 -1.0284 -1.6881 0.0000 O 0 0 -1.0284 -2.5131 0.0000 C 0 0 0.4006 -0.0381 0.0000 C 0 0 1.1150 -0.4506 0.0000 C 0 0 1.1150 -1.2756 0.0000 C 0 0 1.8295 -1.6881 0.0000 N 0 0 2.5440 -1.2756 0.0000 C 0 0 2.5440 -0.4506 0.0000 N 0 0 1.8295 -0.0381 0.0000 C 0 0 1.8295 0.7869 0.0000 N 0 0 2.5440 1.1994 0.0000 C 0 0 3.2585 0.7869 0.0000 C 0 0 3.9729 1.1994 0.0000 C 0 0 4.6874 0.7869 0.0000 Cl 0 0 3.9729 2.0244 0.0000 C 0 0 4.6874 2.4369 0.0000 F 0 0 3.2585 2.4369 0.0000 C 0 0 2.5440 2.0244 0.0000 C 0 0 2 1 1 0 1 6 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 7 6 1 0 8 7 1 0 8 9 1 0 9 10 1 0 11 10 1 0 12 11 2 0 16 11 1 0 13 12 1 0 12 14 1 0 18 13 2 0 15 14 1 0 17 16 2 0 18 17 1 0 17 22 1 0 18 19 1 0 20 19 2 0 20 21 1 0 22 21 2 0 22 23 1 0 24 23 1 0 25 24 2 0 31 24 1 0 25 26 1 0 26 27 1 0 28 26 2 0 28 29 1 0 30 28 1 0 30 31 2 0 M END > 9.39794000867204 > 6.61978875828839 $$$$ SciTegic01181116592D 40 46 0 0 0 0 999 V2000 -3.6198 -22.0682 0.0000 C 0 0 2 0 0 0 -4.1715 -22.6808 0.0000 C 0 0 -3.9195 -23.4629 0.0000 C 0 0 -3.1128 -23.6388 0.0000 C 0 0 2 0 0 0 -2.5584 -23.0262 0.0000 C 0 0 -2.8107 -22.2376 0.0000 C 0 0 -2.8610 -24.4247 0.0000 N 0 0 -3.4141 -25.0338 0.0000 C 0 0 -3.1651 -25.8169 0.0000 C 0 0 -2.3591 -25.9959 0.0000 N 0 0 -1.8024 -25.3854 0.0000 C 0 0 -2.0516 -24.5959 0.0000 C 0 0 -2.1101 -26.7828 0.0000 C 0 0 -3.8759 -21.2837 0.0000 N 0 0 -6.0924 -20.2075 0.0000 N 0 0 -6.0913 -21.0310 0.0000 C 0 0 -5.3689 -21.4439 0.0000 N 0 0 -5.3707 -19.7945 0.0000 C 0 0 -4.6592 -20.2038 0.0000 C 0 0 -4.6585 -21.0310 0.0000 C 0 0 -3.3900 -20.6203 0.0000 N 0 0 -3.8738 -19.9500 0.0000 C 0 0 -3.4631 -19.2348 0.0000 C 0 0 -2.6369 -19.2367 0.0000 C 0 0 -2.2259 -18.5219 0.0000 C 0 0 -2.6402 -17.8071 0.0000 C 0 0 -3.4698 -17.8116 0.0000 C 0 0 -3.8770 -18.5269 0.0000 C 0 0 -2.2300 -17.0909 0.0000 N 0 0 -1.4047 -17.0880 0.0000 C 0 0 -0.9177 -17.7487 0.0000 O 0 0 -0.9225 -16.4134 0.0000 N 0 0 -0.1367 -16.6655 0.0000 C 0 0 -0.1360 -17.4880 0.0000 C 0 0 0.5756 -17.8968 0.0000 C 0 0 1.2869 -17.4843 0.0000 C 0 0 1.2822 -16.6587 0.0000 C 0 0 0.5700 -16.2535 0.0000 C 0 0 0.5772 -18.7221 0.0000 Cl 0 0 -5.3711 -18.9692 0.0000 N 0 0 2 3 1 0 3 4 1 0 4 5 1 0 7 12 1 0 20 14 1 0 14 21 1 0 21 22 2 0 22 19 1 0 8 9 1 0 22 23 1 0 9 10 1 0 23 24 2 0 10 11 1 0 24 25 1 0 11 12 1 0 25 26 2 0 5 6 1 0 26 27 1 0 10 13 1 0 27 28 2 0 28 23 1 0 1 2 1 0 26 29 1 0 1 14 1 1 29 30 1 0 30 31 1 0 4 7 1 6 7 8 1 0 31 34 1 0 33 32 1 0 32 30 2 0 15 16 2 0 33 34 2 0 16 17 1 0 34 35 1 0 17 20 2 0 35 36 2 0 1 6 1 0 36 37 1 0 19 18 2 0 37 38 2 0 38 33 1 0 18 15 1 0 35 39 1 0 19 20 1 0 18 40 1 0 M END > 5.63827216398241 > 8.1249387366083 $$$$ SciTegic12101212172D 36 39 0 0 0 0 999 V2000 9.2187 1.5275 0.0000 C 0 0 9.9257 1.9497 0.0000 N 0 0 0.6754 -0.2874 0.0000 C 0 0 0.7026 -1.1157 0.0000 N 0 0 1.4295 -1.5006 0.0000 C 0 0 2.1242 -1.0705 0.0000 C 0 0 2.0986 -0.2444 0.0000 N 0 0 1.3764 0.1482 0.0000 C 0 0 0.0043 -1.5482 0.0000 C 0 0 2.8010 0.1882 0.0000 C 0 0 3.5290 -0.2011 0.0000 C 0 0 4.2314 0.2355 0.0000 C 0 0 4.9553 -0.1580 0.0000 O 0 0 5.6665 0.2642 0.0000 C 0 0 6.3815 -0.1471 0.0000 C 0 0 6.3680 1.5016 0.0000 C 0 0 5.6595 1.0790 0.0000 C 0 0 4.9397 1.4872 0.0000 O 0 0 4.2276 1.0645 0.0000 C 0 0 7.0895 1.0945 0.0000 C 0 0 7.0932 0.2726 0.0000 C 0 0 7.8091 -0.1310 0.0000 N 0 0 8.5138 0.2816 0.0000 C 0 0 8.5074 1.1095 0.0000 C 0 0 7.7912 1.5102 0.0000 C 0 0 8.4958 2.7527 0.0000 C 0 0 9.2141 2.3428 0.0000 C 0 0 9.9241 2.7631 0.0000 C 0 0 9.9152 3.5877 0.0000 C 0 0 9.1926 3.9985 0.0000 C 0 0 8.4852 3.5712 0.0000 C 0 0 7.7653 3.9754 0.0000 Cl 0 0 10.6440 2.3589 0.0000 O 0 0 11.3513 2.7771 0.0000 C 0 0 10.6264 4.0162 0.0000 Cl 0 0 7.7842 2.3352 0.0000 N 0 0 1 2 3 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 21 1 0 20 16 1 0 16 17 2 0 17 14 1 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 2 0 24 1 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 28 33 1 0 33 34 1 0 29 35 1 0 25 36 1 0 36 26 1 0 M END > 7.27572413039921 > 5.58502665202918 $$$$ SciTegic01161211253D 23 24 0 0 0 0 999 V2000 -2.1266 1.1321 0.0000 C 0 0 -2.9538 1.1120 0.0000 C 0 0 -3.3482 0.3869 0.0000 C 0 0 -2.9166 -0.3188 0.0000 C 0 0 -2.0864 -0.2946 0.0000 C 0 0 -1.6958 0.4310 0.0000 C 0 0 -4.1729 0.3659 0.0000 F 0 0 -0.8711 0.4546 0.0000 C 0 0 -0.4792 1.1806 0.0000 C 0 0 0.3454 1.2042 0.0000 C 0 0 0.7373 1.9302 0.0000 O 0 0 0.7782 0.5019 0.0000 O 0 0 1.5620 1.9538 0.0000 C 0 0 1.9948 1.2515 0.0000 C 0 0 2.8194 1.2751 0.0000 N 0 0 3.3237 0.6249 0.0000 C 0 0 4.1007 0.9023 0.0000 C 0 0 4.0771 1.7269 0.0000 N 0 0 3.2855 1.9593 0.0000 C 0 0 3.0076 2.7361 0.0000 C 0 0 3.0925 -0.1670 0.0000 N 0 3 2.2918 -0.3633 0.0000 O 0 5 3.6634 -0.7638 0.0000 O 0 0 5 6 2 0 10 12 2 0 6 1 1 0 11 13 1 0 1 2 2 0 13 14 1 0 3 7 1 0 14 15 1 0 18 19 2 0 3 4 2 0 16 17 2 0 6 8 1 0 8 9 2 0 15 16 1 0 17 18 1 0 19 15 1 0 4 5 1 0 19 20 1 0 9 10 1 0 16 21 1 0 2 3 1 0 10 11 1 0 21 22 1 0 21 23 2 0 M CHG 2 21 1 22 -1 M END > 5.38510278396687 > 5.2335871528876 $$$$ SciTegic03161210572D 40 43 0 0 0 0 999 V2000 11.3333 -7.1583 0.0000 O 0 0 10.6208 -6.7458 0.0000 S 0 0 10.6198 -7.5691 0.0000 O 0 0 18.0338 -8.2172 0.0000 C 0 0 18.4436 -8.9360 0.0000 C 0 0 19.2691 -8.9394 0.0000 C 0 0 19.6857 -8.2249 0.0000 C 0 0 19.2709 -7.5054 0.0000 C 0 0 18.4467 -7.5055 0.0000 C 0 0 19.6785 -9.6556 0.0000 Cl 0 0 20.5107 -8.2269 0.0000 O 0 0 20.9250 -7.5134 0.0000 C 0 0 21.7500 -7.5154 0.0000 C 0 0 17.2088 -8.2141 0.0000 N 0 0 16.7936 -8.9270 0.0000 C 0 0 15.9696 -8.9192 0.0000 C 0 0 15.5545 -9.6313 0.0000 C 0 0 15.9956 -10.3483 0.0000 N 0 0 16.7936 -10.3488 0.0000 C 0 0 17.2050 -9.6361 0.0000 N 0 0 22.1574 -8.2307 0.0000 C 0 0 22.9816 -8.2330 0.0000 C 0 0 23.3967 -7.5190 0.0000 C 0 0 22.9815 -6.8012 0.0000 C 0 0 22.1586 -6.8023 0.0000 C 0 0 14.7295 -9.6278 0.0000 C 0 0 23.3921 -8.9487 0.0000 F 0 0 15.5620 -8.2019 0.0000 C 0 0 14.7370 -8.1963 0.0000 C 0 0 14.3294 -7.4790 0.0000 C 0 0 14.7479 -6.7715 0.0000 C 0 0 14.3410 -6.0547 0.0000 C 0 0 13.5151 -6.0486 0.0000 C 0 0 13.0979 -6.7652 0.0000 C 0 0 13.5072 -7.4791 0.0000 C 0 0 13.1066 -5.3319 0.0000 C 0 0 12.2816 -5.3273 0.0000 N 0 0 11.8651 -6.0395 0.0000 C 0 0 11.0402 -6.0349 0.0000 C 0 0 9.7987 -6.7426 0.0000 C 0 0 20 15 1 0 5 6 1 0 13 21 2 0 7 11 1 0 21 22 1 0 22 23 2 0 11 12 1 0 23 24 1 0 6 7 2 0 24 25 2 0 25 13 1 0 12 13 1 0 17 26 1 0 2 1 2 0 22 27 1 0 4 14 1 0 16 28 1 0 7 8 1 0 28 29 2 0 14 15 1 0 29 30 1 0 4 5 2 0 30 31 2 0 15 16 2 0 31 32 1 0 8 9 2 0 32 33 2 0 16 17 1 0 33 34 1 0 9 4 1 0 34 35 2 0 35 30 1 0 17 18 2 0 33 36 1 0 3 2 2 0 36 37 1 0 18 19 1 0 37 38 1 0 6 10 1 0 38 39 1 0 39 2 1 0 19 20 2 0 2 40 1 0 M END > 7.0268721464003 > 6.92081875395237 $$$$ CDK 9/16/09,9:50 25 27 0 0 0 0 0 0 0 0999 V2000 3.5736 -6.0666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 -7.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 -6.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 -6.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 -5.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 -7.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -4.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -4.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 -3.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -3.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -4.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -4.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -4.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 -2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 -5.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -5.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12 16 1 0 0 0 0 4 7 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 6 8 1 0 0 0 0 18 19 2 0 0 0 0 2 3 1 0 0 0 0 19 20 1 0 0 0 0 8 9 1 0 0 0 0 20 21 2 0 0 0 0 5 6 2 0 0 0 0 21 22 1 0 0 0 0 9 10 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 6 1 1 0 0 0 0 10 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 2 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 13 15 1 0 0 0 0 24 25 3 0 0 0 0 5 24 1 0 0 0 0 M END > 7.56863623584101 > 6.32790214206428 $$$$ SciTegic01161211263D 45 51 0 0 0 0 999 V2000 3.4664 -11.1777 0.0000 N 0 0 4.1828 -10.7644 0.0000 C 0 0 4.1800 -9.9338 0.0000 N 0 0 3.4646 -9.5247 0.0000 C 0 0 2.7516 -10.7648 0.0000 C 0 0 2.7528 -9.9359 0.0000 C 0 0 1.9648 -9.6786 0.0000 S 0 0 1.4766 -10.3485 0.0000 C 0 0 1.9628 -11.0197 0.0000 C 0 0 3.4628 -8.6997 0.0000 N 0 0 0.6516 -10.3473 0.0000 C 0 0 -0.1750 -10.3417 0.0000 C 0 0 -1.0000 -10.3361 0.0000 C 0 0 2 0 0 0 -1.4817 -9.6608 0.0000 C 0 0 -2.2681 -9.9104 0.0000 C 0 0 2 0 0 0 -2.2736 -10.7354 0.0000 C 0 0 -1.4908 -10.9956 0.0000 N 0 0 -2.9789 -9.4916 0.0000 O 0 0 -2.9720 -8.6667 0.0000 C 0 0 -3.6830 -8.2482 0.0000 N 0 0 -2.2541 -8.2602 0.0000 O 0 0 -3.6745 -7.4214 0.0000 C 0 0 -4.3814 -7.0030 0.0000 C 0 0 -5.1017 -7.4060 0.0000 O 0 0 -5.1105 -8.2319 0.0000 C 0 0 -4.3991 -8.6549 0.0000 C 0 0 4.1763 -8.2856 0.0000 C 0 0 4.8886 -8.6995 0.0000 C 0 0 5.6017 -8.2861 0.0000 C 0 0 5.6003 -7.4603 0.0000 C 0 0 4.8799 -7.0495 0.0000 C 0 0 4.1698 -7.4652 0.0000 C 0 0 6.3169 -8.6974 0.0000 Cl 0 0 6.3133 -7.0452 0.0000 O 0 0 7.0293 -7.4552 0.0000 C 0 0 7.0293 -8.2803 0.0000 C 0 0 7.7444 -8.6901 0.0000 C 0 0 8.4584 -8.2751 0.0000 N 0 0 7.7371 -7.0397 0.0000 C 0 0 8.4506 -7.4460 0.0000 C 0 0 9.1571 -7.0313 0.0000 C 0 0 9.1514 -6.2105 0.0000 C 0 0 8.4332 -5.8061 0.0000 C 0 0 7.7296 -6.2231 0.0000 C 0 0 8.4241 -4.9812 0.0000 F 0 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 13 14 1 0 28 29 1 0 2 3 1 0 29 30 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 6 7 1 0 29 33 1 0 14 15 1 0 30 34 1 0 15 16 1 0 34 35 1 0 16 17 1 0 35 36 2 0 17 13 1 0 36 37 1 0 7 8 1 0 37 38 2 0 38 40 1 0 39 35 1 0 15 18 1 6 8 9 2 0 39 40 1 0 18 19 1 0 40 41 2 0 9 5 1 0 41 42 1 0 20 19 1 0 42 43 2 0 4 6 1 0 43 44 1 0 44 39 2 0 19 21 2 0 43 45 1 0 M END > 6.55284196865778 > 6.74472749489669 $$$$ 11280715502D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 11.3444 -17.0291 0.0000 C 0 0 0 0 0 0 0 0 0 11.3432 -17.8565 0.0000 N 0 0 0 0 0 0 0 0 0 12.0581 -18.2694 0.0000 C 0 0 0 0 0 0 0 0 0 12.0562 -16.6164 0.0000 C 0 0 0 0 0 0 0 0 0 12.7716 -17.0255 0.0000 C 0 0 0 0 0 0 0 0 0 12.7724 -17.8523 0.0000 C 0 0 0 0 0 0 0 0 0 13.4877 -18.2633 0.0000 N 0 0 0 0 0 0 0 0 0 14.2027 -17.8485 0.0000 C 0 0 0 0 0 0 0 0 0 14.1980 -17.0186 0.0000 N 0 0 0 0 0 0 0 0 0 13.4821 -16.6113 0.0000 C 0 0 0 0 0 0 0 0 0 13.4777 -15.7864 0.0000 N 0 0 0 0 0 0 0 0 0 14.1900 -15.3701 0.0000 C 0 0 0 0 0 0 0 0 0 14.9056 -15.7843 0.0000 C 0 0 0 0 0 0 0 0 0 15.6174 -15.3687 0.0000 C 0 0 0 0 0 0 0 0 0 15.6135 -14.5428 0.0000 C 0 0 0 0 0 0 0 0 0 14.8918 -14.1343 0.0000 C 0 0 0 0 0 0 0 0 0 14.1830 -14.5522 0.0000 C 0 0 0 0 0 0 0 0 0 10.6298 -16.6168 0.0000 N 0 0 0 0 0 0 0 0 0 9.9155 -17.0295 0.0000 C 0 0 0 0 0 0 0 0 0 9.2009 -16.6171 0.0000 C 0 0 0 0 0 0 0 0 0 9.9157 -17.8545 0.0000 O 0 0 0 0 0 0 0 0 0 8.4833 -16.2042 0.0000 C 0 0 0 0 0 0 0 0 0 14.8845 -13.3093 0.0000 Cl 0 0 0 0 0 0 0 0 0 16.3252 -14.1256 0.0000 F 0 0 0 0 0 0 0 0 0 7.7683 -15.7926 0.0000 C 0 0 0 0 0 0 0 0 0 7.7672 -14.9676 0.0000 C 0 0 0 0 0 0 0 0 0 7.0521 -14.5561 0.0000 N 0 0 3 0 0 0 0 0 0 7.0553 -13.7323 0.0000 C 0 0 0 0 0 0 0 0 0 6.3444 -13.3209 0.0000 C 0 0 0 0 0 0 0 0 0 5.6281 -13.7308 0.0000 O 0 0 0 0 0 0 0 0 0 5.6272 -14.5568 0.0000 C 0 0 0 0 0 0 0 0 0 6.3427 -14.9728 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 12 13 1 0 0 0 3 6 2 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 M END > 8.88605664769316 > 9.09691001300806 $$$$ 08180812472D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 7.7625 -11.1328 0.0000 C 0 0 0 0 0 0 0 0 0 7.7612 -11.9604 0.0000 N 0 0 0 0 0 0 0 0 0 8.4742 -12.3732 0.0000 C 0 0 0 0 0 0 0 0 0 9.1935 -11.9598 0.0000 N 0 0 0 0 0 0 0 0 0 9.1904 -11.1288 0.0000 C 0 0 0 0 0 0 0 0 0 8.4722 -10.7199 0.0000 C 0 0 0 0 0 0 0 0 0 9.9028 -10.7127 0.0000 N 0 0 0 0 0 0 0 0 0 8.4684 -9.8949 0.0000 C 0 0 0 0 0 0 0 0 0 9.1808 -9.4791 0.0000 N 0 0 0 0 0 0 0 0 0 9.1770 -8.6542 0.0000 O 0 0 0 0 0 0 0 0 0 9.8896 -8.2384 0.0000 C 0 0 0 0 0 0 0 0 0 7.0477 -10.7208 0.0000 N 0 0 0 0 0 0 0 0 0 6.3336 -11.1340 0.0000 C 0 0 0 0 0 0 0 0 0 5.6199 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 4.9063 -11.1324 0.0000 C 0 0 0 0 0 0 0 0 0 4.9065 -11.9583 0.0000 C 0 0 0 0 0 0 0 0 0 5.6263 -12.3700 0.0000 C 0 0 0 0 0 0 0 0 0 6.3370 -11.9553 0.0000 C 0 0 0 0 0 0 0 0 0 4.1916 -10.7203 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.1929 -12.3723 0.0000 F 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 2 3 1 0 0 0 10 11 1 0 0 0 5 6 2 0 0 0 1 12 1 0 0 0 6 1 1 0 0 0 12 13 1 0 0 0 1 2 2 0 0 0 13 14 2 0 0 0 5 7 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 6 8 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 9 2 0 0 0 15 19 1 0 0 0 4 5 1 0 0 0 16 20 1 0 0 0 M END > 7.15490195998574 > 6.6903698325741 $$$$ 11280714512D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 3.3542 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 3.3625 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 3.3500 0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9250 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 5.4917 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2125 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6458 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 4.0750 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 1.2167 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 4.0625 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2125 -1.7667 0.0000 O 0 0 0 0 0 0 0 0 0 1.9292 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 5.4875 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2000 0.3083 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.3583 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 4.7625 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 13 2 0 0 0 5 1 1 0 0 0 6 9 1 0 0 0 7 3 1 0 0 0 8 7 3 0 0 0 9 14 1 0 0 0 10 6 3 0 0 0 11 2 1 0 0 0 12 2 2 0 0 0 13 3 1 0 0 0 14 15 1 0 0 0 15 12 1 0 0 0 16 5 1 0 0 0 17 16 2 0 0 0 18 9 2 0 0 0 19 11 2 0 0 0 20 17 1 0 0 0 21 15 2 0 0 0 22 20 1 0 0 0 23 10 1 0 0 0 24 25 2 0 0 0 25 16 1 0 0 0 26 24 1 0 0 0 11 4 1 0 0 0 21 19 1 0 0 0 20 26 2 0 0 0 M END > 6.58686794956513 > 5.41228903498109 $$$$ 11280715472D 1 1.00000 0.00000 0 39 44 0 0 0 999 V2000 2.6125 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6125 -4.0667 0.0000 N 0 0 3 0 0 0 0 0 0 3.3250 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 1.3417 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.8292 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 1.8292 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 6.2500 -0.5167 0.0000 N 0 0 3 0 0 0 0 0 0 6.7292 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 4.0417 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 3.3250 -4.4875 0.0000 N 0 0 0 0 0 0 0 0 0 5.4667 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 5.4667 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 -3.6542 0.0000 N 0 0 0 0 0 0 0 0 0 3.3250 -2.0125 0.0000 N 0 0 0 0 0 0 0 0 0 4.0417 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2500 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2708 -6.7875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3750 -5.7917 0.0000 N 0 0 3 0 0 0 0 0 0 -3.1833 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 6.5042 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0375 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5208 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 -5.0875 0.0000 O 0 0 0 0 0 0 0 0 0 4.0375 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7208 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 1.5750 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 5.9500 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 5.1500 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 4.8500 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 12 1 0 0 0 8 17 2 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 23 2 0 0 0 12 22 2 0 0 0 13 4 1 0 0 0 14 3 1 0 0 0 15 9 1 0 0 0 16 13 1 0 0 0 17 11 1 0 0 0 18 20 2 0 0 0 19 32 1 0 0 0 20 19 1 0 0 0 21 7 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 14 1 0 0 0 25 26 2 0 0 0 26 19 1 0 0 0 27 16 2 0 0 0 28 24 2 0 0 0 29 16 1 0 0 0 30 5 1 0 0 0 31 21 1 0 0 0 32 33 1 0 0 0 33 29 1 0 0 0 34 31 2 0 0 0 35 31 1 0 0 0 36 30 1 0 0 0 37 34 1 0 0 0 38 35 2 0 0 0 39 38 1 0 0 0 4 6 2 0 0 0 10 15 2 0 0 0 11 12 1 0 0 0 8 7 1 0 0 0 18 25 1 0 0 0 37 39 2 0 0 0 M END > 7.39794000867204 > 7.39794000867204 $$$$ SciTegic02291217272D 41 45 0 0 0 0 999 V2000 9.1194 -1.9958 0.0000 N 0 0 9.1182 -2.8232 0.0000 C 0 0 9.8331 -3.2360 0.0000 N 0 0 10.5495 -2.8227 0.0000 C 0 0 10.5466 -1.9922 0.0000 C 0 0 9.8313 -1.5830 0.0000 C 0 0 9.8288 -0.7580 0.0000 N 0 0 11.2646 -3.2341 0.0000 O 0 0 11.9784 -2.8204 0.0000 C 0 0 12.6902 -3.2323 0.0000 C 0 0 13.4035 -2.8193 0.0000 C 0 0 13.4027 -1.9934 0.0000 C 0 0 12.6825 -1.5822 0.0000 C 0 0 11.9722 -1.9975 0.0000 C 0 0 9.1131 -0.3477 0.0000 C 0 0 9.1140 0.4766 0.0000 C 0 0 8.3991 0.8869 0.0000 C 0 0 7.6849 0.4722 0.0000 C 0 0 7.6900 -0.3571 0.0000 C 0 0 8.4055 -0.7636 0.0000 C 0 0 6.9783 -0.7742 0.0000 Cl 0 0 6.9687 0.8816 0.0000 O 0 0 6.9651 1.7066 0.0000 C 0 0 7.6778 2.1222 0.0000 C 0 0 8.3954 1.7103 0.0000 C 0 0 9.1076 2.1252 0.0000 C 0 0 9.1045 2.9511 0.0000 C 0 0 8.3832 3.3603 0.0000 C 0 0 7.6740 2.9431 0.0000 C 0 0 9.8237 1.7155 0.0000 F 0 0 12.6783 -0.7572 0.0000 N 0 0 13.3907 -0.3411 0.0000 C 0 0 14.1073 -0.7500 0.0000 C 0 0 13.3865 0.4839 0.0000 O 0 0 14.8196 -0.3338 0.0000 O 0 0 15.5362 -0.7427 0.0000 C 0 0 15.5389 -1.5677 0.0000 C 0 0 16.2546 -1.9765 0.0000 C 0 0 16.9680 -1.5603 0.0000 C 0 0 16.9611 -0.7311 0.0000 C 0 0 16.2448 -0.3260 0.0000 C 0 0 19 20 2 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 15 16 2 0 32 34 2 0 4 8 1 0 33 35 1 0 16 17 1 0 35 36 1 0 36 37 2 0 17 18 2 0 37 38 1 0 8 9 1 0 38 39 2 0 18 19 1 0 39 40 1 0 4 5 1 0 40 41 2 0 41 36 1 0 M END > 7.18708664335714 > 7.10237290870956 $$$$ 11280715422D 1 1.00000 0.00000 0 42 46 0 1 0 999 V2000 -0.5833 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2958 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0208 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.1417 -1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2958 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 3.8125 1.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0.1375 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7250 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 1.5750 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0208 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 0.3458 0.0000 N 0 0 0 0 0 0 0 0 0 2.2792 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4458 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.9542 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1625 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8833 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4458 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 1.5542 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 0.7583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8375 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3125 -0.5167 0.0000 N 0 0 3 0 0 0 0 0 0 -2.7333 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6000 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.4542 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3125 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -7.0292 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7333 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 11 1 6 0 0 10 2 1 0 0 0 11 16 1 0 0 0 12 6 1 0 0 0 13 4 1 0 0 0 14 6 2 0 0 0 15 13 3 0 0 0 16 28 1 0 0 0 17 20 1 0 0 0 18 12 1 0 0 0 19 9 1 0 0 0 20 22 2 0 0 0 21 7 2 0 0 0 22 10 1 0 0 0 23 19 2 0 0 0 24 18 1 0 0 0 25 24 2 0 0 0 26 9 1 0 0 0 27 18 2 0 0 0 28 31 2 0 0 0 29 26 1 0 0 0 30 17 1 0 0 0 31 22 1 0 0 0 32 34 1 0 0 0 33 14 1 0 0 0 34 25 1 0 0 0 35 19 1 0 0 0 36 23 1 0 0 0 37 32 1 0 0 0 38 32 1 0 0 0 39 33 1 0 0 0 40 39 1 0 0 0 41 35 2 0 0 0 42 41 1 0 0 0 14 8 1 0 0 0 21 4 1 0 0 0 16 17 2 0 0 0 29 23 1 0 0 0 42 36 2 0 0 0 M END > 6.42021640338319 > 5.67778070526608 $$$$ 11280715212D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 7.7292 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7292 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 9.2625 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -5.4292 0.0000 N 0 0 0 0 0 0 0 0 0 6.9667 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -2.7750 0.0000 N 0 0 0 0 0 0 0 0 0 5.4375 -3.6667 0.0000 N 0 0 0 0 0 0 0 0 0 3.9042 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.6750 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 10.0292 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 10.7917 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 3.1417 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 9.2625 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 9.2542 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 10.0167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 4.6750 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 10.7792 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 5.4417 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 11.5500 -2.7792 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3792 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 10.0167 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 9.2542 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 10.7792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 5.4375 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 12 1 0 0 0 12 10 1 0 0 0 13 4 1 0 0 0 14 6 2 0 0 0 15 13 3 0 0 0 16 11 3 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 18 2 0 0 0 20 12 2 0 0 0 21 19 1 0 0 0 22 14 1 0 0 0 23 21 1 0 0 0 24 16 1 0 0 0 25 26 2 0 0 0 26 18 1 0 0 0 27 25 1 0 0 0 28 22 1 0 0 0 8 14 1 0 0 0 17 4 1 0 0 0 21 27 2 0 0 0 M END > 6.04095860767891 > 5.67366413907125 $$$$ 11280715132D 1 1.00000 0.00000 0 32 35 0 1 0 999 V2000 6.8167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 6.3042 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 7.3417 -2.7917 0.0000 N 0 0 0 0 0 0 0 0 0 6.8167 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 2.1417 -2.7917 0.0000 N 0 0 3 0 0 0 0 0 0 4.2292 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 6.3042 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7792 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 6.8292 -3.7000 0.0000 N 0 0 0 0 0 0 0 0 0 4.7417 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 7.3417 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.2667 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 7.3292 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1792 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 7.8542 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -3.3792 0.0000 C 0 0 1 0 0 0 0 0 0 4.2167 -3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 5.7792 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 8.3667 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 5.2667 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 8.8917 -1.8917 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5917 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 -4.2792 0.0000 O 0 0 0 0 0 0 0 0 0 7.8417 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 7.3292 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5917 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 8.3667 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 20 1 0 0 0 6 10 1 0 0 0 7 2 1 0 0 0 8 2 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 3 1 0 0 0 12 8 1 0 0 0 13 4 1 0 0 0 14 15 2 0 0 0 15 6 1 0 0 0 16 13 2 0 0 0 17 5 1 0 0 0 18 6 2 0 0 0 19 7 2 0 0 0 20 14 1 0 0 0 21 16 1 0 0 0 22 12 2 0 0 0 23 21 1 0 0 0 24 5 1 0 0 0 25 24 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 28 13 1 0 0 0 17 29 1 1 0 0 30 17 1 0 0 0 31 27 1 0 0 0 32 26 1 0 0 0 9 7 1 0 0 0 22 19 1 0 0 0 31 21 2 0 0 0 30 25 1 0 0 0 M END > 7.07058107428571 > 6.13489602535887 $$$$ 11280715512D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 7.2194 -20.1208 0.0000 C 0 0 0 0 0 0 0 0 0 7.2182 -20.9482 0.0000 C 0 0 0 0 0 0 0 0 0 7.9331 -21.3610 0.0000 C 0 0 0 0 0 0 0 0 0 8.6495 -20.9477 0.0000 C 0 0 0 0 0 0 0 0 0 8.6466 -20.1172 0.0000 C 0 0 0 0 0 0 0 0 0 7.9313 -19.7080 0.0000 C 0 0 0 0 0 0 0 0 0 9.3646 -21.3591 0.0000 C 0 0 0 0 0 0 0 0 0 6.5034 -21.3601 0.0000 F 0 0 0 0 0 0 0 0 0 10.0784 -20.9454 0.0000 O 0 0 0 0 0 0 0 0 0 10.7936 -21.3568 0.0000 C 0 0 0 0 0 0 0 0 0 10.7902 -22.1803 0.0000 C 0 0 0 0 0 0 0 0 0 11.5045 -22.5916 0.0000 C 0 0 0 0 0 0 0 0 0 12.2193 -22.1779 0.0000 C 0 0 0 0 0 0 0 0 0 12.2153 -21.3486 0.0000 C 0 0 0 0 0 0 0 0 0 11.5005 -20.9410 0.0000 C 0 0 0 0 0 0 0 0 0 10.0751 -22.5917 0.0000 Cl 0 0 0 0 0 0 0 0 0 12.9349 -22.5883 0.0000 N 0 0 0 0 0 0 0 0 0 12.9373 -23.4133 0.0000 C 0 0 0 0 0 0 0 0 0 12.2225 -23.8258 0.0000 N 0 0 0 0 0 0 0 0 0 12.2245 -24.6500 0.0000 C 0 0 0 0 0 0 0 0 0 12.9407 -25.0612 0.0000 N 0 0 0 0 0 0 0 0 0 13.6508 -23.8194 0.0000 C 0 0 0 0 0 0 0 0 0 13.6557 -24.6399 0.0000 C 0 0 0 0 0 0 0 0 0 14.3628 -23.4025 0.0000 C 0 0 0 0 0 0 0 0 0 15.0750 -22.9833 0.0000 C 0 0 0 0 0 0 0 0 0 15.7875 -22.5667 0.0000 C 0 0 0 0 0 0 0 0 0 16.5459 -22.9036 0.0000 O 0 0 0 0 0 0 0 0 0 17.0901 -22.2869 0.0000 C 0 0 0 0 0 0 0 0 0 16.6628 -21.5658 0.0000 C 0 0 0 0 0 0 0 0 0 15.8690 -21.7487 0.0000 C 0 0 0 0 0 0 0 0 0 17.9115 -22.3643 0.0000 C 0 0 0 0 0 0 0 0 0 18.2551 -23.1143 0.0000 O 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 1 2 2 0 0 0 13 14 1 0 0 0 4 7 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 26 2 0 0 0 26 27 1 0 0 0 14 15 2 0 0 0 28 31 1 0 0 0 15 10 1 0 0 0 31 32 1 0 0 0 M END > 7.48148606012211 > 7.32790214206428 $$$$ CDK 9/16/09,10:0 39 43 0 0 0 0 0 0 0 0999 V2000 14.5696 0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3642 -0.0393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.3987 -0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6254 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1130 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0859 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0340 -2.1436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7211 -2.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6692 -3.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3564 -3.8800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1025 -4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9563 -4.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7623 -3.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5860 -0.0963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5847 -0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2977 -1.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2957 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2917 1.1416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5754 1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5759 2.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1467 2.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1532 1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8694 1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4299 2.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7178 2.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0009 2.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 3.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 2.3345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4422 1.1197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0149 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8028 -1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2893 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8019 0.1651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 5 1 2 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 10 12 2 0 0 0 0 22 25 1 0 0 0 0 3 6 1 0 0 0 0 25 26 1 0 0 0 0 10 13 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 6 7 1 0 0 0 0 28 29 1 0 0 0 0 14 15 2 0 0 0 0 29 30 2 0 0 0 0 2 3 1 0 0 0 0 30 31 1 0 0 0 0 15 16 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 16 36 2 0 0 0 0 31 33 1 0 0 0 0 7 8 1 0 0 0 0 23 34 1 0 0 0 0 35 36 1 0 0 0 0 35 17 2 0 0 0 0 17 14 1 0 0 0 0 3 4 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 35 1 0 0 0 0 38 5 1 0 0 0 0 M END > 8.52287874528034 > 7.50863830616573 $$$$ 05080814042D 1 1.00000 0.00000 0 36 39 0 1 0 999 V2000 10.2741 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 10.2729 -2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 10.9858 -2.9592 0.0000 C 0 0 0 0 0 0 0 0 0 10.9838 -1.3059 0.0000 C 0 0 0 0 0 0 0 0 0 11.7020 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 11.7031 -2.5421 0.0000 C 0 0 0 0 0 0 0 0 0 12.4190 -2.9530 0.0000 N 0 0 0 0 0 0 0 0 0 13.1343 -2.5378 0.0000 C 0 0 0 0 0 0 0 0 0 13.1292 -1.7073 0.0000 N 0 0 0 0 0 0 0 0 0 12.4128 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 12.4081 -0.4751 0.0000 N 0 0 0 0 0 0 0 0 0 13.1202 -0.0585 0.0000 C 0 0 0 0 0 0 0 0 0 13.8325 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 14.5441 -0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 14.5400 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 13.8182 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 13.1094 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 15.2514 1.1885 0.0000 O 0 0 0 0 0 0 0 0 0 15.9688 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 16.6804 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 17.3946 0.7877 0.0000 N 0 0 0 0 0 0 0 0 0 18.1057 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 18.1004 2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 17.3780 2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 16.6700 2.0185 0.0000 C 0 0 0 0 0 0 0 0 0 15.2607 -0.4636 0.0000 Cl 0 0 0 0 0 0 0 0 0 10.9800 -0.4809 0.0000 O 0 0 0 0 0 0 0 0 0 10.2637 -0.0717 0.0000 C 0 0 1 0 0 0 0 0 0 10.2597 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 9.5511 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 8.8347 -0.0784 0.0000 N 0 0 3 0 0 0 0 0 0 8.1222 -0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 8.8308 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 9.5434 1.1624 0.0000 O 0 0 0 0 0 0 0 0 0 8.1145 1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 8.1106 1.9806 0.0000 O 0 0 0 0 0 0 0 0 0 17 12 1 0 0 0 5 4 2 0 0 0 15 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 20 21 2 0 0 0 10 5 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 2 3 1 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 11 12 1 0 0 0 14 26 1 0 0 0 5 6 1 0 0 0 4 27 1 0 0 0 12 13 2 0 0 0 27 28 1 0 0 0 3 6 2 0 0 0 28 29 1 6 0 0 13 14 1 0 0 0 28 30 1 0 0 0 6 7 1 0 0 0 30 31 1 0 0 0 14 15 2 0 0 0 31 32 1 0 0 0 1 2 2 0 0 0 31 33 1 0 0 0 15 16 1 0 0 0 33 34 2 0 0 0 7 8 2 0 0 0 33 35 1 0 0 0 16 17 2 0 0 0 35 36 1 0 0 0 M END > 6.71896663275227 > 7.65757731917779 $$$$ CDK 9/16/09,10:0 33 37 0 0 0 0 0 0 0 0999 V2000 -0.1712 -15.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -16.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 -17.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 -15.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -14.5608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -14.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 -13.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 -12.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -13.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -14.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -14.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 -12.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 -13.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7561 -12.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -12.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -11.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 -12.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 -12.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -13.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -13.3678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -14.5827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -15.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 -16.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -16.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -16.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -15.5372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -16.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -16.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -16.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 -15.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 -15.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 -17.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -17.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 15 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 M END > 8.52287874528034 > 6.91364016932525 $$$$ 11280715132D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 2.2375 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 -1.9292 0.0000 N 0 0 0 0 0 0 0 0 0 2.2292 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3583 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4458 -1.9250 0.0000 N 0 0 3 0 0 0 0 0 0 2.2417 -2.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0.1542 -1.6292 0.0000 N 0 0 0 0 0 0 0 0 0 2.7542 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7500 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8833 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4083 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4875 -2.5167 0.0000 S 0 0 0 0 0 0 0 0 0 3.2750 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3625 -2.5292 0.0000 O 0 0 0 0 0 0 0 0 0 1.2000 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.7875 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9250 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -1.0250 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.9583 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4458 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9708 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4833 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2542 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7417 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.7875 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 10 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 22 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 3 1 0 0 0 12 7 1 0 0 0 13 4 1 0 0 0 14 5 1 0 0 0 15 14 2 0 0 0 16 26 1 0 0 0 17 13 2 0 0 0 18 5 2 0 0 0 19 6 2 0 0 0 20 17 1 0 0 0 21 12 2 0 0 0 22 15 1 0 0 0 23 20 1 0 0 0 24 8 1 0 0 0 25 8 1 0 0 0 26 25 1 0 0 0 27 24 1 0 0 0 28 29 2 0 0 0 29 13 1 0 0 0 30 28 1 0 0 0 9 6 1 0 0 0 21 19 1 0 0 0 30 20 2 0 0 0 16 27 1 0 0 0 M END > 6.69250396208679 > 5.55160289654223 $$$$ 11280715462D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 5.7917 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 5.7917 -2.8667 0.0000 N 0 0 0 0 0 0 0 0 0 6.5042 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5042 -4.1042 0.0000 N 0 0 0 0 0 0 0 0 0 6.5042 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 7.9375 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 7.2167 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 7.2167 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 7.9375 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3667 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 5.7917 -5.3417 0.0000 N 0 0 0 0 0 0 0 0 0 2.2167 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 6.5042 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 -3.6917 0.0000 N 0 0 0 0 0 0 0 0 0 3.6500 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.2167 -4.9375 0.0000 O 0 0 0 0 0 0 0 0 0 4.3667 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 7.2167 -3.6917 0.0000 F 0 0 0 0 0 0 0 0 0 8.6625 -1.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.2042 -0.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.6500 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 -4.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5000 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 8 1 0 0 0 8 4 2 0 0 0 9 6 2 0 0 0 10 7 2 0 0 0 11 2 1 0 0 0 12 2 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 5 1 0 0 0 16 17 1 0 0 0 17 12 1 0 0 0 18 14 2 0 0 0 19 11 2 0 0 0 20 8 1 0 0 0 21 10 1 0 0 0 22 9 1 0 0 0 23 17 2 0 0 0 24 25 1 0 0 0 25 14 1 0 0 0 11 13 1 0 0 0 19 23 1 0 0 0 9 10 1 0 0 0 M END > 10.1549019599857 > 7.30102999566398 $$$$ CDK 9/16/09,9:56 36 40 0 0 0 0 0 0 0 0999 V2000 8.8342 -26.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6184 -26.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1028 -25.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6161 -25.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8322 -25.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9279 -25.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7487 -25.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5738 -25.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0587 -26.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0587 -25.2409 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8434 -25.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8409 -26.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5516 -26.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2653 -26.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2637 -25.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5525 -25.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5460 -24.2586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2488 -23.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9702 -24.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6726 -23.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6501 -22.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9193 -22.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2199 -23.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8936 -21.7476 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.3523 -22.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0694 -22.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0769 -23.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3666 -24.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3738 -24.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0926 -25.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8057 -24.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7952 -24.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5255 -25.3749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1634 -25.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 -24.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4055 -23.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 5 34 1 6 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 1 0 0 0 0 M END > 6.93930215964639 > 7.0087739243075 $$$$ SciTegic01161211213D 19 21 0 0 0 0 999 V2000 6.9656 -0.7833 0.0000 C 0 0 6.9645 -1.6108 0.0000 C 0 0 7.6794 -2.0236 0.0000 C 0 0 7.6776 -0.3705 0.0000 C 0 0 8.3930 -0.7797 0.0000 C 0 0 8.3937 -1.6066 0.0000 C 0 0 9.1091 -2.0176 0.0000 N 0 0 9.8242 -1.6028 0.0000 C 0 0 9.8194 -0.7727 0.0000 N 0 0 9.1035 -0.3655 0.0000 C 0 0 9.0991 0.4595 0.0000 N 0 0 9.8114 0.8759 0.0000 C 0 0 10.5235 0.4636 0.0000 C 0 0 11.2353 0.8793 0.0000 C 0 0 11.2314 1.7052 0.0000 C 0 0 10.5097 2.1137 0.0000 C 0 0 9.8008 1.6958 0.0000 C 0 0 11.9519 0.4702 0.0000 Br 0 0 6.2511 -0.3710 0.0000 N 0 0 4 1 1 0 9 10 2 0 10 5 1 0 10 11 1 0 2 3 1 0 11 12 1 0 5 6 1 0 12 13 2 0 3 6 2 0 13 14 1 0 6 7 1 0 14 15 2 0 1 2 2 0 15 16 1 0 7 8 2 0 16 17 2 0 17 12 1 0 5 4 2 0 14 18 1 0 8 9 1 0 1 19 1 0 M END > 9.10790539730952 > 6.17392519729917 $$$$ 11280714592D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 2.7542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7542 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0.1625 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7500 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 3.2667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 -3.6792 0.0000 O 0 0 0 0 0 0 0 0 0 3.2792 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8750 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 4.3167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 5.8750 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 6.3917 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 5.8750 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 6.3917 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 6.9125 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 6.9167 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 9 1 0 0 0 6 2 2 0 0 0 7 2 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 3 1 0 0 0 11 7 2 0 0 0 12 5 1 0 0 0 13 5 2 0 0 0 14 4 1 0 0 0 15 6 1 0 0 0 16 12 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 19 11 1 0 0 0 20 17 1 0 0 0 21 14 1 0 0 0 22 14 2 0 0 0 23 22 1 0 0 0 24 21 2 0 0 0 25 20 1 0 0 0 26 25 2 0 0 0 27 25 1 0 0 0 28 27 2 0 0 0 29 26 1 0 0 0 30 28 1 0 0 0 8 6 1 0 0 0 24 18 1 0 0 0 19 15 2 0 0 0 30 29 2 0 0 0 M END > 8.44369749923271 > 8.11918640771921 $$$$ 11280715352D 1 1.00000 0.00000 0 31 34 0 0 0 999 V2000 1.0292 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 3.9417 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 4.6542 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8958 -2.3792 0.0000 S 0 0 3 0 0 0 0 0 0 1.8042 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 3.2292 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 -0.1167 0.0000 S 0 0 0 0 0 0 0 0 0 5.3750 -1.5542 0.0000 N 0 0 0 0 0 0 0 0 0 1.7542 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 4.6542 -0.3167 0.0000 N 0 0 0 0 0 0 0 0 0 6.7917 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 6.0792 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.9417 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5208 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 4.6542 -2.7917 0.0000 N 0 0 0 0 0 0 0 0 0 5.3750 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1583 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2750 -3.1167 0.0000 O 0 0 0 0 0 0 0 0 0 6.7917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3208 -0.8542 0.0000 N 0 0 0 0 0 0 0 0 0 2.5167 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2292 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 6.0750 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 7.5042 -0.3250 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.6958 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 5.3667 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 7.5042 1.3250 0.0000 F 0 0 0 0 0 0 0 0 0 -2.6375 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 3 2 1 0 0 0 4 16 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 11 1 0 0 0 8 6 1 0 0 0 9 3 2 0 0 0 10 5 2 0 0 0 11 5 1 0 0 0 12 3 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 15 25 2 0 0 0 16 28 1 0 0 0 17 15 1 0 0 0 18 17 2 0 0 0 19 12 1 0 0 0 20 4 2 0 0 0 21 4 2 0 0 0 22 26 1 0 0 0 23 6 1 0 0 0 24 11 2 0 0 0 25 24 1 0 0 0 26 29 2 0 0 0 27 13 1 0 0 0 28 23 1 0 0 0 29 19 1 0 0 0 30 22 1 0 0 0 31 4 1 0 0 0 8 10 1 0 0 0 2 15 1 0 0 0 9 18 1 0 0 0 22 13 2 0 0 0 M END > 7.45593195564972 > 7.26760624017703 $$$$ SciTegic05231210502D 42 48 0 0 1 0 999 V2000 5.0815 -0.1661 0.0000 O 0 0 4.3278 0.1694 0.0000 C 0 0 4.2416 0.9899 0.0000 O 0 0 4.9090 1.4748 0.0000 C 0 0 1 0 0 0 4.9090 2.2998 0.0000 C 0 0 5.6937 2.5548 0.0000 N 0 0 6.1786 1.8873 0.0000 C 0 0 1 0 0 0 5.6937 1.2199 0.0000 C 0 0 7.0036 1.8873 0.0000 C 0 0 7.8286 1.8873 0.0000 C 0 0 8.6536 1.8873 0.0000 C 0 0 9.1385 2.5548 0.0000 C 0 0 9.9231 2.2998 0.0000 C 0 0 10.6376 2.7123 0.0000 N 0 0 11.3521 2.2998 0.0000 C 0 0 11.3521 1.4748 0.0000 N 0 0 10.6376 1.0623 0.0000 C 0 0 10.6376 0.2373 0.0000 N 0 0 11.3521 -0.1752 0.0000 C 0 0 12.0665 0.2373 0.0000 C 0 0 12.7810 -0.1752 0.0000 C 0 0 12.7810 -1.0002 0.0000 C 0 0 13.3941 -1.5522 0.0000 N 0 0 14.2011 -1.3807 0.0000 C 0 0 14.7531 -1.9938 0.0000 C 0 0 15.5601 -1.8222 0.0000 C 0 0 16.1121 -2.4353 0.0000 C 0 0 15.8572 -3.2200 0.0000 C 0 0 15.0502 -3.3915 0.0000 C 0 0 14.4982 -2.7784 0.0000 C 0 0 13.0586 -2.3059 0.0000 N 0 0 12.2381 -2.2196 0.0000 C 0 0 12.0665 -1.4127 0.0000 C 0 0 11.3521 -1.0002 0.0000 C 0 0 9.9231 1.4748 0.0000 C 0 0 9.1385 1.2199 0.0000 S 0 0 3.6604 -0.3155 0.0000 N 0 0 3.7466 -1.1360 0.0000 C 0 0 3.0792 -1.6209 0.0000 C 0 0 2.3255 -1.2853 0.0000 O 0 0 2.2393 -0.4649 0.0000 C 0 0 2.9067 0.0201 0.0000 C 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 7 9 1 6 9 10 3 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 23 31 1 0 31 32 2 0 32 33 1 0 22 33 1 0 33 34 2 0 19 34 1 0 17 35 2 0 13 35 1 0 35 36 1 0 11 36 1 0 2 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 37 42 1 0 M END > 7.09691001300806 > 7.30102999566398 $$$$ SciTegic04151115542D 45 50 0 0 0 0 999 V2000 2.3878 -12.7595 0.0000 C 0 0 2.3866 -13.5869 0.0000 C 0 0 3.1016 -13.9999 0.0000 C 0 0 3.0998 -12.3467 0.0000 C 0 0 3.8152 -12.7559 0.0000 C 0 0 3.8160 -13.5827 0.0000 C 0 0 4.5313 -13.9938 0.0000 N 0 0 5.2464 -13.5789 0.0000 C 0 0 5.2417 -12.7490 0.0000 N 0 0 4.5257 -12.3416 0.0000 C 0 0 4.5213 -11.5166 0.0000 N 0 0 5.2337 -11.1003 0.0000 C 0 0 5.9458 -11.5124 0.0000 C 0 0 6.6576 -11.0968 0.0000 C 0 0 6.6537 -10.2708 0.0000 C 0 0 5.9320 -9.8623 0.0000 C 0 0 5.2231 -10.2803 0.0000 C 0 0 7.3741 -11.5058 0.0000 Cl 0 0 7.3655 -9.8536 0.0000 O 0 0 8.0828 -10.2613 0.0000 C 0 0 8.7945 -9.8441 0.0000 C 0 0 9.5098 -10.2545 0.0000 C 0 0 10.2211 -9.8380 0.0000 C 0 0 10.2161 -9.0120 0.0000 C 0 0 9.4938 -8.6044 0.0000 C 0 0 8.7854 -9.0233 0.0000 C 0 0 10.9381 -10.2461 0.0000 F 0 0 1.6753 -12.3473 0.0000 C 0 0 1.6765 -11.5211 0.0000 C 0 0 0.9626 -11.1088 0.0000 C 0 0 0.2472 -11.5215 0.0000 C 0 0 0.2500 -12.3509 0.0000 C 0 0 0.9645 -12.7595 0.0000 C 0 0 -0.4680 -11.1102 0.0000 C 0 0 -1.1819 -11.5238 0.0000 C 0 0 -1.8971 -11.1124 0.0000 C 0 0 -2.6110 -11.5260 0.0000 N 0 0 -1.8984 -10.2873 0.0000 O 0 0 -3.3261 -11.1146 0.0000 C 0 0 -3.3228 -10.2896 0.0000 C 0 0 -4.0372 -9.8783 0.0000 C 0 0 -4.7521 -10.2919 0.0000 C 0 0 -4.7481 -11.1213 0.0000 C 0 0 -4.0332 -11.5289 0.0000 C 0 0 -4.0283 -12.3539 0.0000 N 0 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 12 13 2 0 3 6 2 0 28 29 2 0 13 14 1 0 29 30 1 0 6 7 1 0 30 31 2 0 14 15 2 0 31 32 1 0 1 2 2 0 32 33 2 0 33 28 1 0 1 28 1 0 15 16 1 0 31 34 1 0 7 8 2 0 34 35 1 0 16 17 2 0 35 36 1 0 17 12 1 0 36 37 1 0 5 4 2 0 36 38 2 0 14 18 1 0 37 39 1 0 8 9 1 0 39 40 2 0 15 19 1 0 40 41 1 0 4 1 1 0 41 42 2 0 19 20 1 0 42 43 1 0 9 10 2 0 43 44 2 0 44 39 1 0 20 21 1 0 44 45 1 0 M END > 7.82390874094432 > 8.32790214206428 $$$$ CDK 9/16/09,9:58 29 33 0 0 0 0 0 0 0 0999 V2000 -0.4848 -0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 -1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -1.8610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -1.6944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -1.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 0.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 1.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 2.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 2.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 3.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 4.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 4.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7801 3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 3.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 3.0869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 4 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 1 0 0 0 0 7 9 1 0 0 0 0 15 16 2 0 0 0 0 8 5 2 0 0 0 0 16 17 1 0 0 0 0 1 2 1 0 0 0 0 17 18 2 0 0 0 0 5 4 1 0 0 0 0 18 19 1 0 0 0 0 8 9 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 4 1 2 0 0 0 0 18 21 1 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 2 3 2 0 0 0 0 26 27 1 0 0 0 0 12 13 2 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 13 8 1 0 0 0 0 17 29 1 0 0 0 0 M END > 7.30102999566398 > 6.69897000433602 $$$$ SciTegic01161211253D 29 31 0 0 0 0 999 V2000 9.5736 -0.5500 0.0000 C 0 0 9.5724 -1.3773 0.0000 C 0 0 10.2872 -1.7902 0.0000 C 0 0 10.2854 -0.1372 0.0000 C 0 0 11.0008 -0.5463 0.0000 C 0 0 11.0016 -1.3732 0.0000 C 0 0 11.7169 -1.7841 0.0000 N 0 0 12.4319 -1.3694 0.0000 C 0 0 12.4271 -0.5394 0.0000 N 0 0 11.7112 -0.1322 0.0000 C 0 0 8.8590 -0.1376 0.0000 O 0 0 8.8576 -1.7893 0.0000 O 0 0 8.1435 -1.3762 0.0000 C 0 0 11.7069 0.6928 0.0000 N 0 0 12.4191 1.1091 0.0000 C 0 0 13.1312 0.6970 0.0000 C 0 0 13.8430 1.1126 0.0000 C 0 0 13.8390 1.9384 0.0000 C 0 0 13.1174 2.3470 0.0000 C 0 0 12.4085 1.9290 0.0000 C 0 0 8.1446 -0.5503 0.0000 C 0 0 7.4301 -0.1380 0.0000 C 0 0 6.7157 -0.5506 0.0000 C 0 0 14.5507 2.3557 0.0000 F 0 0 14.5594 0.7035 0.0000 Cl 0 0 6.0011 -0.1383 0.0000 C 0 0 5.2867 -0.5510 0.0000 N 0 0 6.0009 0.6867 0.0000 O 0 0 4.5722 -0.1387 0.0000 O 0 0 10 14 1 0 6 7 1 0 14 15 1 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 11 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 18 24 1 0 2 3 1 0 17 25 1 0 2 12 1 0 23 26 1 0 5 6 1 0 26 27 1 0 12 13 1 0 26 28 2 0 3 6 2 0 27 29 1 0 M END > 8.10790539730952 > 7.90657831483777 $$$$ SciTegic04151115542D 25 28 0 0 0 0 999 V2000 9.8379 -2.6953 0.0000 N 0 0 10.5536 -2.2825 0.0000 C 0 0 10.5507 -1.4530 0.0000 N 0 0 9.8361 -1.0443 0.0000 C 0 0 9.1240 -2.2830 0.0000 N 0 0 9.1206 -1.4551 0.0000 C 0 0 8.3329 -1.2022 0.0000 C 0 0 7.8482 -1.8742 0.0000 C 0 0 8.3376 -2.5419 0.0000 C 0 0 9.8354 -0.2202 0.0000 N 0 0 10.5488 0.1924 0.0000 C 0 0 7.9295 -0.4836 0.0000 C 0 0 7.1040 -0.4786 0.0000 N 0 0 6.6969 0.2407 0.0000 C 0 0 5.8750 0.2477 0.0000 C 0 0 5.4540 -0.4628 0.0000 C 0 0 5.8611 -1.1821 0.0000 C 0 0 6.6892 -1.1909 0.0000 C 0 0 4.6300 -0.4547 0.0000 N 0 0 11.2600 -0.2194 0.0000 C 0 0 11.9728 0.1925 0.0000 C 0 0 11.9726 1.0174 0.0000 C 0 0 11.2536 1.4286 0.0000 C 0 0 10.5437 1.0144 0.0000 C 0 0 11.2500 2.2526 0.0000 C 0 0 7 12 1 0 5 1 1 0 12 13 1 0 13 14 1 0 2 3 1 0 3 4 2 0 6 7 2 0 7 8 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 9 2 0 16 19 1 0 9 5 1 0 11 20 2 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 11 1 0 1 2 2 0 23 25 1 0 M END > 7.69897000433602 > 8.30102999566398 $$$$ 05080814032D 1 1.00000 0.00000 0 37 42 0 0 0 999 V2000 13.3726 -19.8349 0.0000 N 0 0 0 0 0 0 0 0 0 14.0897 -19.4211 0.0000 C 0 0 0 0 0 0 0 0 0 14.0868 -18.5900 0.0000 N 0 0 0 0 0 0 0 0 0 13.3708 -18.1806 0.0000 C 0 0 0 0 0 0 0 0 0 12.6573 -19.4216 0.0000 N 0 0 3 0 0 0 0 0 0 12.6585 -18.5967 0.0000 C 0 0 0 0 0 0 0 0 0 11.8743 -18.3405 0.0000 C 0 0 0 0 0 0 0 0 0 11.3883 -19.0072 0.0000 C 0 0 0 0 0 0 0 0 0 11.8722 -19.6753 0.0000 C 0 0 0 0 0 0 0 0 0 13.3670 -17.3549 0.0000 N 0 0 0 0 0 0 0 0 0 14.0802 -16.9388 0.0000 C 0 0 0 0 0 0 0 0 0 14.7948 -17.3531 0.0000 C 0 0 0 0 0 0 0 0 0 14.7822 -15.7018 0.0000 C 0 0 0 0 0 0 0 0 0 14.0726 -16.1197 0.0000 C 0 0 0 0 0 0 0 0 0 15.5042 -16.1113 0.0000 C 0 0 0 0 0 0 0 0 0 15.5070 -16.9336 0.0000 C 0 0 0 0 0 0 0 0 0 16.2899 -17.1851 0.0000 C 0 0 0 0 0 0 0 0 0 16.7711 -16.5181 0.0000 N 0 0 0 0 0 0 0 0 0 16.2854 -15.8545 0.0000 N 0 0 3 0 0 0 0 0 0 16.5379 -15.0684 0.0000 C 0 0 0 0 0 0 0 0 0 17.3449 -14.8940 0.0000 C 0 0 0 0 0 0 0 0 0 17.8943 -15.5074 0.0000 C 0 0 0 0 0 0 0 0 0 18.7007 -15.3335 0.0000 C 0 0 0 0 0 0 0 0 0 18.9538 -14.5467 0.0000 C 0 0 0 0 0 0 0 0 0 18.3944 -13.9337 0.0000 C 0 0 0 0 0 0 0 0 0 17.5901 -14.1107 0.0000 C 0 0 0 0 0 0 0 0 0 19.2549 -15.9454 0.0000 F 0 0 0 0 0 0 0 0 0 11.6204 -17.5549 0.0000 C 0 0 0 0 0 0 0 0 0 10.8130 -17.3820 0.0000 N 0 0 3 0 0 0 0 0 0 10.5617 -16.5965 0.0000 C 0 0 0 0 0 0 0 0 0 9.7583 -16.4225 0.0000 C 0 0 0 0 0 0 0 0 0 9.2015 -17.0327 0.0000 C 0 0 3 0 0 0 0 0 0 9.4539 -17.8198 0.0000 C 0 0 0 0 0 0 0 0 0 10.2630 -17.9968 0.0000 C 0 0 0 0 0 0 0 0 0 8.3948 -16.8566 0.0000 N 0 0 0 0 0 0 0 0 0 10.5626 -19.0060 0.0000 O 0 0 0 0 0 0 0 0 0 10.1488 -19.7205 0.0000 C 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 6 7 2 0 0 0 8 36 1 0 0 0 7 8 1 0 0 0 36 37 1 0 0 0 M END > 7.39794000867204 > 7.36653154442041 $$$$ 11280715152D 1 1.00000 0.00000 0 36 39 0 0 0 999 V2000 3.5667 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 4.2792 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 3.5625 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8500 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1417 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.2750 -2.0750 0.0000 N 0 0 0 0 0 0 0 0 0 2.8417 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 4.2792 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 1.4292 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 5.7042 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 6.4167 -0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0.7167 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 6.4167 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 5.7042 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3458 -2.7917 0.0000 N 0 0 3 0 0 0 0 0 0 4.9917 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 6.4167 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0042 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9375 -2.3542 0.0000 O 0 0 0 0 0 0 0 0 0 5.7042 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7125 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 7.1292 0.3958 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.9917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 7.1375 2.0458 0.0000 F 0 0 0 0 0 0 0 0 0 1.4167 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5500 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5583 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9333 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7333 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3500 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 3 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 1 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 7 2 0 0 0 18 30 1 0 0 0 19 9 1 0 0 0 20 24 1 0 0 0 21 14 1 0 0 0 22 14 2 0 0 0 23 34 1 0 0 0 24 27 2 0 0 0 25 21 2 0 0 0 26 15 1 0 0 0 27 19 1 0 0 0 28 20 1 0 0 0 29 12 1 0 0 0 30 31 1 0 0 0 31 36 1 0 0 0 32 18 1 0 0 0 33 18 1 0 0 0 34 33 1 0 0 0 35 32 1 0 0 0 36 29 1 0 0 0 8 12 2 0 0 0 4 17 1 0 0 0 15 20 2 0 0 0 35 23 1 0 0 0 M END > 7.09691001300806 > 5.771599641297 $$$$ SciTegic06011109532D 38 41 0 0 0 0 999 V2000 2.2269 -1.4541 0.0000 C 0 0 2.2277 -2.2824 0.0000 C 0 0 2.9449 -2.6921 0.0000 N 0 0 3.6617 -2.2786 0.0000 C 0 0 3.6570 -1.4472 0.0000 N 0 0 2.9392 -1.0371 0.0000 C 0 0 2.9349 -0.2107 0.0000 N 0 0 3.6490 0.2042 0.0000 C 0 0 4.3629 -0.2065 0.0000 C 0 0 5.0766 0.2077 0.0000 C 0 0 5.0726 1.0350 0.0000 C 0 0 4.3491 1.4464 0.0000 C 0 0 3.6384 1.0257 0.0000 C 0 0 5.7948 -0.2000 0.0000 Cl 0 0 5.7862 1.4551 0.0000 O 0 0 6.5052 1.0445 0.0000 C 0 0 7.2146 1.4646 0.0000 C 0 0 7.9317 1.0514 0.0000 C 0 0 8.6448 1.4707 0.0000 C 0 0 8.6397 2.2981 0.0000 C 0 0 7.9157 2.7043 0.0000 C 0 0 7.2056 2.2868 0.0000 C 0 0 9.3636 1.0598 0.0000 F 0 0 1.5167 -2.6956 0.0000 C 0 0 1.5133 -1.0454 0.0000 C 0 0 0.8026 -1.4591 0.0000 C 0 0 0.0890 -1.0503 0.0000 C 0 0 0.8055 -2.2814 0.0000 F 0 0 0.0862 -0.2281 0.0000 O 0 0 -0.6217 -1.4640 0.0000 N 0 0 -1.3353 -1.0553 0.0000 C 0 0 -2.0461 -1.4689 0.0000 C 0 0 -2.7597 -1.0602 0.0000 N 0 0 -2.7626 -0.2381 0.0000 C 0 0 -3.4721 0.1704 0.0000 C 0 0 -4.1853 -0.2396 0.0000 O 0 0 -4.1844 -1.0630 0.0000 C 0 0 -3.4703 -1.4761 0.0000 C 0 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 13 8 1 0 26 28 1 0 1 2 2 0 27 29 2 0 10 14 1 0 27 30 1 0 6 7 1 0 30 31 1 0 11 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 33 34 1 0 15 16 1 0 7 8 1 0 16 17 1 0 17 18 2 0 33 38 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 M END > 7.74472749489669 > 7.10790539730952 $$$$ SciTegic12111210002D 29 31 0 0 0 0 999 V2000 2.4417 -0.8917 0.0000 C 0 0 3.0625 -1.2417 0.0000 C 0 0 1.8292 -1.2500 0.0000 C 0 0 2.4375 -0.1792 0.0000 C 0 0 3.0542 -1.9542 0.0000 C 0 0 3.6750 -0.8875 0.0000 Cl 0 0 1.2042 -0.8917 0.0000 C 0 0 1.8292 -1.9625 0.0000 C 0 0 -1.8583 -1.9750 0.0000 N 0 0 0.6000 -1.9667 0.0000 C 0 0 0.6000 -1.2625 0.0000 C 0 0 1.2250 -2.3167 0.0000 C 0 0 -0.0125 -2.3292 0.0000 O 0 0 -0.6333 -1.9667 0.0000 C 0 0 -1.2458 -2.3292 0.0000 C 0 0 1.8250 0.1750 0.0000 C 0 0 3.0542 0.1833 0.0000 C 0 0 2.4375 -2.3042 0.0000 C 0 0 3.6667 -2.3125 0.0000 C 0 0 -1.8583 -1.2625 0.0000 C 0 0 -2.4708 -2.3292 0.0000 C 0 0 -2.4750 -0.9042 0.0000 C 0 0 -3.0958 -1.9667 0.0000 C 0 0 3.0542 0.8958 0.0000 C 0 0 2.4292 -3.0167 0.0000 C 0 0 3.6667 -3.0167 0.0000 C 0 0 1.8167 0.8833 0.0000 C 0 0 2.4375 1.2458 0.0000 C 0 0 3.0417 -3.3792 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 2 1 0 7 3 1 0 8 3 2 0 9 15 1 0 10 12 2 0 11 7 2 0 12 8 1 0 13 10 1 0 14 13 1 0 15 14 1 0 16 4 1 0 17 4 2 0 18 5 2 0 19 5 1 0 20 9 1 0 21 9 1 0 22 20 1 0 23 21 1 0 24 17 1 0 25 18 1 0 26 19 2 0 27 16 2 0 28 24 2 0 29 26 1 0 10 11 1 0 28 27 1 0 29 25 2 0 M END > 5.97881070093006 > 5.77754366332075 $$$$ 11280715422D 1 1.00000 0.00000 0 41 45 0 0 0 999 V2000 2.9625 1.7583 0.0000 N 0 0 3 0 0 0 0 0 0 -0.5250 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5250 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2208 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2167 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 -2.0875 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2208 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2.9750 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 0.3083 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5958 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 1.5375 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2250 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2833 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 3.2042 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9708 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6625 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2833 -1.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0.8292 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0292 -0.9000 0.0000 N 0 0 3 0 0 0 0 0 0 3.9917 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5958 -2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3458 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0292 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7167 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5958 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3000 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 5.0000 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 7 1 0 0 0 9 1 1 0 0 0 10 6 2 0 0 0 11 22 2 0 0 0 12 4 2 0 0 0 13 9 2 0 0 0 14 23 1 0 0 0 15 8 1 0 0 0 16 5 1 0 0 0 17 8 2 0 0 0 18 16 3 0 0 0 19 15 1 0 0 0 20 1 1 0 0 0 21 6 1 0 0 0 22 5 1 0 0 0 23 28 1 0 0 0 24 10 1 0 0 0 25 19 1 0 0 0 26 25 2 0 0 0 27 19 2 0 0 0 28 21 2 0 0 0 29 32 1 0 0 0 30 20 1 0 0 0 31 17 1 0 0 0 32 26 1 0 0 0 33 29 1 0 0 0 34 29 1 0 0 0 35 31 1 0 0 0 36 30 2 0 0 0 37 30 1 0 0 0 38 35 1 0 0 0 39 36 1 0 0 0 40 37 2 0 0 0 41 40 1 0 0 0 13 10 1 0 0 0 24 23 2 0 0 0 41 39 2 0 0 0 11 4 1 0 0 0 17 12 1 0 0 0 M END > 7 > 7.82390874094432 $$$$ 08180812482D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 -0.1332 -18.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0.5861 -17.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0.5830 -16.8668 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1352 -16.4581 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8462 -17.6984 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8448 -16.8693 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6326 -16.6111 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1214 -17.2818 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6351 -17.9533 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0290 -15.8876 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8538 -15.8691 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2502 -15.1456 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0750 -15.1271 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1384 -15.6331 0.0000 N 0 0 0 0 0 0 0 0 0 0.5744 -15.2178 0.0000 C 0 0 0 0 0 0 0 0 0 1.2882 -15.6310 0.0000 C 0 0 0 0 0 0 0 0 0 2.0005 -15.2164 0.0000 C 0 0 0 0 0 0 0 0 0 1.9978 -14.3905 0.0000 C 0 0 0 0 0 0 0 0 0 1.2767 -13.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0.5673 -14.3980 0.0000 C 0 0 0 0 0 0 0 0 0 2.7101 -13.9744 0.0000 O 0 0 0 0 0 0 0 0 0 3.4266 -14.3832 0.0000 C 0 0 0 0 0 0 0 0 0 4.1390 -13.9669 0.0000 C 0 0 0 0 0 0 0 0 0 4.8535 -14.3781 0.0000 N 0 0 0 0 0 0 0 0 0 5.5653 -13.9625 0.0000 C 0 0 0 0 0 0 0 0 0 5.5615 -13.1367 0.0000 C 0 0 0 0 0 0 0 0 0 4.8399 -12.7282 0.0000 C 0 0 0 0 0 0 0 0 0 4.1311 -13.1460 0.0000 C 0 0 0 0 0 0 0 0 0 1.2706 -13.1562 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.5471 -14.4501 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3372 -14.6874 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3557 -15.5122 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5769 -15.7845 0.0000 C 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 6 7 1 0 0 0 16 17 1 0 0 0 7 8 2 0 0 0 17 18 2 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 4 6 1 0 0 0 18 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 1 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 2 3 1 0 0 0 19 29 1 0 0 0 13 30 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 13 1 0 0 0 M END > 8.09691001300806 > 8.69897000433602 $$$$ 05080814032D 1 1.00000 0.00000 0 35 40 0 0 0 999 V2000 -2.7570 -19.2179 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8193 -17.8821 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2733 -18.5726 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0223 -18.1006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9851 -18.9273 0.0000 N 0 0 3 0 0 0 0 0 0 -1.2517 -19.3067 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5551 -18.8605 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5964 -18.0308 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3301 -17.6552 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1106 -17.1102 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 -16.8312 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6776 -16.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0.0571 -16.7650 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0293 -15.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7191 -15.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0.7114 -15.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0.7468 -16.3157 0.0000 C 0 0 0 0 0 0 0 0 0 1.5391 -16.5360 0.0000 C 0 0 0 0 0 0 0 0 0 1.9933 -15.8504 0.0000 N 0 0 0 0 0 0 0 0 0 1.4817 -15.2067 0.0000 N 0 0 3 0 0 0 0 0 0 1.7026 -14.4118 0.0000 C 0 0 0 0 0 0 0 0 0 2.5014 -14.2057 0.0000 C 0 0 0 0 0 0 0 0 0 3.0778 -14.7953 0.0000 C 0 0 0 0 0 0 0 0 0 3.8760 -14.5896 0.0000 C 0 0 0 0 0 0 0 0 0 4.0976 -13.7940 0.0000 C 0 0 0 0 0 0 0 0 0 3.5147 -13.2041 0.0000 C 0 0 0 0 0 0 0 0 0 2.7187 -13.4128 0.0000 C 0 0 0 0 0 0 0 0 0 4.4536 -15.1787 0.0000 F 0 0 0 0 0 0 0 0 0 -3.9247 -16.9765 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4476 -17.6146 0.0000 C 0 0 3 0 0 0 0 0 0 -5.2619 -17.4807 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7840 -18.1148 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4966 -18.8886 0.0000 N 0 0 0 0 0 0 0 0 0 -4.6819 -19.0243 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1545 -18.3864 0.0000 C 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 16 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 M END > 7.13667713987954 > 7.15490195998574 $$$$ 11280715472D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 4.9417 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.6625 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 10.0167 -1.2167 0.0000 N 0 0 0 0 0 0 0 0 0 4.9417 -2.8917 0.0000 N 0 0 0 0 0 0 0 0 0 9.2125 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 -1.6500 0.0000 N 0 0 3 0 0 0 0 0 0 7.0792 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 6.3667 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 9.6125 0.0625 0.0000 S 0 0 0 0 0 0 0 0 0 3.5167 -2.8917 0.0000 O 0 0 0 0 0 0 0 0 0 10.2792 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 -5.3667 0.0000 N 0 0 0 0 0 0 0 0 0 5.6667 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 7.0750 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 8.9500 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7875 -1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 8.5000 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 -2.4792 0.0000 C 0 0 3 0 0 0 0 0 0 2.0792 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 7.8750 -2.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.6417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 7 1 0 0 0 6 1 1 0 0 0 7 21 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 16 2 0 0 0 11 18 1 0 0 0 12 3 1 0 0 0 13 5 2 0 0 0 14 15 2 0 0 0 15 4 1 0 0 0 16 6 1 0 0 0 17 22 1 0 0 0 18 7 2 0 0 0 19 2 1 0 0 0 20 17 1 0 0 0 21 20 1 0 0 0 22 29 2 0 0 0 23 12 1 0 0 0 24 23 1 0 0 0 25 23 1 0 0 0 26 25 1 0 0 0 27 24 1 0 0 0 28 9 1 0 0 0 29 16 1 0 0 0 30 3 1 0 0 0 31 8 1 0 0 0 32 33 1 0 0 0 33 19 2 0 0 0 19 14 1 0 0 0 30 32 2 0 0 0 9 17 2 0 0 0 27 8 1 0 0 0 11 13 1 0 0 0 M END > 6.15614457737684 > 8.69897000433602 $$$$ 11280715422D 1 1.00000 0.00000 0 45 49 0 0 0 999 V2000 0.2750 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0.2750 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3708 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 -4.8958 -0.6292 0.0000 N 0 0 3 0 0 0 0 0 0 -1.6625 -0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 2.2042 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 0.1333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3083 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2.8375 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8375 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9500 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6000 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5417 1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3083 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 -5.5833 -0.3292 0.0000 C 0 0 3 0 0 0 0 0 0 2.1875 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 0.5083 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.2458 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.5500 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 4.1000 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6625 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9708 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8000 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7083 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1708 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 -5.7208 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0625 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6625 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 4.9500 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3333 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3083 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 6.0542 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 28 1 0 0 0 11 6 1 0 0 0 12 4 1 0 0 0 13 6 2 0 0 0 14 12 3 0 0 0 15 11 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 26 1 0 0 0 21 15 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 15 2 0 0 0 25 10 1 0 0 0 26 29 2 0 0 0 27 16 1 0 0 0 28 22 1 0 0 0 29 19 1 0 0 0 30 23 1 0 0 0 31 13 1 0 0 0 32 10 1 0 0 0 33 30 1 0 0 0 34 32 1 0 0 0 35 36 1 0 0 0 36 25 1 0 0 0 37 25 1 0 0 0 38 31 1 0 0 0 39 33 2 0 0 0 40 33 1 0 0 0 41 35 1 0 0 0 42 38 1 0 0 0 43 39 1 0 0 0 44 40 2 0 0 0 45 44 1 0 0 0 13 8 1 0 0 0 18 4 1 0 0 0 20 16 2 0 0 0 34 37 1 0 0 0 45 43 2 0 0 0 M END > 6.82102305270683 > 6.76700388960785 $$$$ SciTegic04151115542D 25 28 0 0 0 0 999 V2000 0.9570 -2.1918 0.0000 N 0 0 1.6726 -1.7789 0.0000 C 0 0 1.6697 -0.9494 0.0000 N 0 0 0.9552 -0.5408 0.0000 C 0 0 0.2429 -1.7794 0.0000 N 0 0 0.2396 -0.9515 0.0000 C 0 0 -0.5482 -0.6987 0.0000 C 0 0 -1.0329 -1.3706 0.0000 C 0 0 -0.5434 -2.0384 0.0000 C 0 0 0.9545 0.2833 0.0000 N 0 0 1.6678 0.6959 0.0000 C 0 0 -0.9515 0.0199 0.0000 C 0 0 -1.7771 0.0250 0.0000 N 0 0 -2.1843 0.7442 0.0000 C 0 0 -3.0062 0.7513 0.0000 C 0 0 -3.4272 0.0408 0.0000 C 0 0 -3.0201 -0.6786 0.0000 C 0 0 -2.1918 -0.6873 0.0000 C 0 0 -4.2512 0.0488 0.0000 N 0 0 2.3790 0.2841 0.0000 C 0 0 3.0918 0.6960 0.0000 C 0 0 3.0916 1.5209 0.0000 C 0 0 2.3726 1.9322 0.0000 C 0 0 1.6628 1.5179 0.0000 C 0 0 0.9469 1.9262 0.0000 C 0 0 7 12 1 0 5 1 1 0 12 13 1 0 13 14 1 0 2 3 1 0 3 4 2 0 6 7 2 0 7 8 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 9 2 0 16 19 1 0 9 5 1 0 11 20 2 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 11 1 0 1 2 2 0 24 25 1 0 M END > 6.18045606445813 > 7.69897000433602 $$$$ 05080814032D 1 1.00000 0.00000 0 34 39 0 0 0 999 V2000 11.1251 -3.0384 0.0000 N 0 0 0 0 0 0 0 0 0 11.8421 -2.6248 0.0000 C 0 0 0 0 0 0 0 0 0 11.8393 -1.7936 0.0000 N 0 0 0 0 0 0 0 0 0 11.1233 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 10.4098 -2.6253 0.0000 N 0 0 3 0 0 0 0 0 0 10.4110 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 9.6267 -1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 9.1408 -2.2108 0.0000 C 0 0 0 0 0 0 0 0 0 9.6247 -2.8790 0.0000 C 0 0 0 0 0 0 0 0 0 11.1195 -0.5584 0.0000 N 0 0 0 0 0 0 0 0 0 11.8327 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 12.5473 -0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 12.5347 1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 11.8250 0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 13.2566 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 13.2594 -0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 14.0424 -0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 14.5236 0.2783 0.0000 N 0 0 0 0 0 0 0 0 0 14.0379 0.9419 0.0000 N 0 0 3 0 0 0 0 0 0 14.2903 1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 15.0973 1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 15.6468 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 16.4531 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 16.7063 2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 16.1469 2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 15.3426 2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 9.3728 -0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 8.5655 -0.5856 0.0000 N 0 0 3 0 0 0 0 0 0 8.3141 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 7.5108 0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 6.9539 -0.2362 0.0000 C 0 0 3 0 0 0 0 0 0 7.2063 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 8.0155 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 6.1473 -0.0602 0.0000 N 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 7 27 1 0 0 0 5 1 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 15 13 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 31 34 1 0 0 0 M END > 6.72124639904717 > 7.46852108295774 $$$$ SciTegic04151115542D 36 40 0 0 0 0 999 V2000 4.0111 -14.0041 0.0000 C 0 0 4.0099 -14.8315 0.0000 C 0 0 4.7247 -15.2443 0.0000 C 0 0 4.7229 -13.5913 0.0000 C 0 0 5.4383 -14.0005 0.0000 C 0 0 5.4391 -14.8273 0.0000 C 0 0 6.1544 -15.2383 0.0000 N 0 0 6.8694 -14.8235 0.0000 C 0 0 6.8646 -13.9935 0.0000 N 0 0 6.1487 -13.5863 0.0000 C 0 0 6.1444 -12.7613 0.0000 N 0 0 6.8566 -12.3450 0.0000 C 0 0 7.5687 -12.7572 0.0000 C 0 0 8.2805 -12.3416 0.0000 C 0 0 8.2765 -11.5157 0.0000 C 0 0 7.5549 -11.1072 0.0000 C 0 0 6.8460 -11.5251 0.0000 C 0 0 8.9969 -12.7506 0.0000 Cl 0 0 8.9882 -11.0985 0.0000 O 0 0 9.7054 -11.5062 0.0000 C 0 0 10.4172 -11.0890 0.0000 C 0 0 11.1324 -11.4994 0.0000 C 0 0 11.8436 -11.0828 0.0000 C 0 0 11.8386 -10.2570 0.0000 C 0 0 11.1163 -9.8494 0.0000 C 0 0 10.4081 -10.2683 0.0000 C 0 0 12.5606 -11.4909 0.0000 F 0 0 3.3459 -13.5154 0.0000 C 0 0 3.3470 -12.6904 0.0000 C 0 0 2.5627 -12.4345 0.0000 C 0 0 2.0769 -13.1013 0.0000 C 0 0 2.5610 -13.7694 0.0000 O 0 0 1.2519 -13.1002 0.0000 C 0 0 0.8404 -12.3852 0.0000 O 0 0 0.8385 -13.8142 0.0000 N 0 0 0.0135 -13.8131 0.0000 O 0 0 17 12 1 0 5 4 2 0 14 18 1 0 8 9 1 0 15 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 31 32 1 0 12 13 2 0 3 6 2 0 29 30 1 0 13 14 1 0 6 7 1 0 14 15 2 0 28 29 2 0 30 31 2 0 32 28 1 0 1 28 1 0 1 2 2 0 31 33 1 0 15 16 1 0 33 34 2 0 7 8 2 0 33 35 1 0 16 17 2 0 35 36 1 0 M END > 8.4089353929735 > 8.69897000433602 $$$$ 11280715292D 1 1.00000 0.00000 0 32 34 0 0 0 999 V2000 5.6167 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 6.1417 -4.3167 0.0000 N 0 0 0 0 0 0 0 0 0 5.6042 -3.4250 0.0000 N 0 0 0 0 0 0 0 0 0 3.0042 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 1.4417 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 1.9667 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5792 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6167 -5.2250 0.0000 N 0 0 0 0 0 0 0 0 0 3.5167 -4.0375 0.0000 N 0 0 0 0 0 0 0 0 0 6.1417 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 6.1167 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 6.6292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 3.0292 -4.9625 0.0000 O 0 0 0 0 0 0 0 0 0 1.4667 -3.5125 0.0000 O 0 0 0 0 0 0 0 0 0 4.5792 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 7.1542 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1875 -6.1500 0.0000 N 0 0 3 0 0 0 0 0 0 7.6917 -3.4042 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3542 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 6.6292 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8875 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0.3375 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 6.1042 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 7.1542 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2083 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 12 1 0 0 0 6 8 1 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 2 1 0 0 0 10 2 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 3 1 0 0 0 14 10 1 0 0 0 15 4 1 0 0 0 16 15 2 0 0 0 17 5 2 0 0 0 18 6 2 0 0 0 19 9 2 0 0 0 20 6 1 0 0 0 21 16 1 0 0 0 22 14 2 0 0 0 23 28 1 0 0 0 24 21 1 0 0 0 25 27 1 0 0 0 26 29 2 0 0 0 27 20 1 0 0 0 28 25 1 0 0 0 29 15 1 0 0 0 30 26 1 0 0 0 31 23 1 0 0 0 32 23 1 0 0 0 11 9 1 0 0 0 22 19 1 0 0 0 30 21 2 0 0 0 M END > 9.35654732351381 > 6.68402965454308 $$$$ 11280715422D 1 1.00000 0.00000 0 44 48 0 0 0 999 V2000 -0.9208 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9208 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5750 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2250 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 -1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5750 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8833 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 1.0375 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2250 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5333 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.3875 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 4.2167 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 5.0875 2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 2.3917 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1833 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8458 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 1.0167 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.3292 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.3667 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1417 -0.6542 0.0000 N 0 0 3 0 0 0 0 0 0 -2.8833 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 4.5167 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4958 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1417 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7917 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8833 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.3250 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 29 1 0 0 0 20 25 2 0 0 0 21 34 1 0 0 0 22 19 1 0 0 0 23 14 1 0 0 0 24 23 2 0 0 0 25 27 1 0 0 0 26 20 1 0 0 0 27 22 1 0 0 0 28 14 2 0 0 0 29 31 2 0 0 0 30 15 1 0 0 0 31 18 1 0 0 0 32 35 1 0 0 0 33 12 1 0 0 0 34 36 2 0 0 0 35 24 1 0 0 0 36 25 1 0 0 0 37 20 1 0 0 0 38 26 1 0 0 0 39 32 1 0 0 0 40 32 1 0 0 0 41 33 1 0 0 0 42 41 1 0 0 0 43 37 2 0 0 0 44 43 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 21 26 2 0 0 0 44 38 2 0 0 0 M END > 6.62342304294349 > 5.9266482976131 $$$$ 11280715202D 1 1.00000 0.00000 0 31 33 0 0 0 999 V2000 4.9625 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 5.7250 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.4917 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 5.7167 -4.4000 0.0000 N 0 0 0 0 0 0 0 0 0 4.1917 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7167 -1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 2.6667 -2.6292 0.0000 N 0 0 0 0 0 0 0 0 0 7.2542 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 8.0250 -2.1917 0.0000 N 0 0 0 0 0 0 0 0 0 1.9042 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 6.4917 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.4875 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.3750 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 7.2500 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 -3.9542 0.0000 O 0 0 0 0 0 0 0 0 0 8.0125 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1583 -3.0750 0.0000 N 0 0 3 0 0 0 0 0 0 2.6667 -4.3917 0.0000 O 0 0 0 0 0 0 0 0 0 8.7792 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3958 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 6.4792 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 8.0125 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1583 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9208 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 7 2 0 0 0 16 9 1 0 0 0 17 14 1 0 0 0 18 17 2 0 0 0 19 16 2 0 0 0 20 14 2 0 0 0 21 19 1 0 0 0 22 25 1 0 0 0 23 12 1 0 0 0 24 21 1 0 0 0 25 18 1 0 0 0 26 27 2 0 0 0 27 16 1 0 0 0 28 26 1 0 0 0 29 22 1 0 0 0 30 22 1 0 0 0 31 23 1 0 0 0 12 8 1 0 0 0 15 4 1 0 0 0 21 28 2 0 0 0 M END > 6.10237290870956 > 5.24718356881173 $$$$ SciTegic06011109532D 34 37 0 0 0 0 999 V2000 14.1971 -17.3816 0.0000 C 0 0 14.1979 -18.2097 0.0000 C 0 0 14.9149 -18.6192 0.0000 N 0 0 15.6316 -18.2059 0.0000 C 0 0 15.6268 -17.3746 0.0000 N 0 0 14.9092 -16.9647 0.0000 C 0 0 14.9049 -16.1384 0.0000 N 0 0 15.6188 -15.7236 0.0000 C 0 0 16.3326 -16.1342 0.0000 C 0 0 17.0461 -15.7201 0.0000 C 0 0 17.0421 -14.8930 0.0000 C 0 0 16.3188 -14.4817 0.0000 C 0 0 15.6083 -14.9023 0.0000 C 0 0 17.7642 -16.1278 0.0000 Cl 0 0 17.7555 -14.4730 0.0000 O 0 0 18.4744 -14.8835 0.0000 C 0 0 19.1836 -14.4636 0.0000 C 0 0 19.9005 -14.8767 0.0000 C 0 0 20.6134 -14.4575 0.0000 C 0 0 20.6083 -13.6303 0.0000 C 0 0 19.8845 -13.2242 0.0000 C 0 0 19.1745 -13.6416 0.0000 C 0 0 21.3320 -14.8683 0.0000 F 0 0 13.4871 -18.6228 0.0000 C 0 0 13.4837 -16.9729 0.0000 C 0 0 12.7680 -16.5590 0.0000 C 0 0 12.0564 -16.1473 0.0000 C 0 0 11.3440 -16.5578 0.0000 C 0 0 10.6323 -16.1461 0.0000 N 0 0 10.6380 -15.3257 0.0000 C 0 0 9.9305 -14.9141 0.0000 C 0 0 9.2157 -15.3211 0.0000 O 0 0 9.2131 -16.1441 0.0000 C 0 0 9.9252 -16.5603 0.0000 C 0 0 7 8 1 0 16 17 1 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 3 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 1 0 1 2 2 0 28 29 1 0 29 30 1 0 10 14 1 0 6 7 1 0 11 15 1 0 3 4 2 0 15 16 1 0 29 34 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > 7.88605664769316 > 7.13076828026902 $$$$ SciTegic08171211332D 39 44 0 0 0 0 999 V2000 4.7338 -19.1225 0.0000 Cl 0 0 5.5541 -19.2061 0.0000 C 0 0 5.8919 -19.9582 0.0000 C 0 0 6.7122 -20.0418 0.0000 C 0 0 7.0500 -20.7940 0.0000 N 0 0 7.8703 -20.8776 0.0000 C 0 0 8.2081 -21.6298 0.0000 N 0 0 9.0284 -21.7134 0.0000 C 0 0 9.5110 -21.0447 0.0000 N 0 0 9.1732 -20.2925 0.0000 C 0 0 9.6557 -19.6239 0.0000 C 0 0 9.3180 -18.8717 0.0000 C 0 0 8.4976 -18.7881 0.0000 C 0 0 8.0151 -19.4568 0.0000 C 0 0 8.3529 -20.2089 0.0000 C 0 0 8.1598 -18.0359 0.0000 C 0 0 8.5699 -17.3204 0.0000 C 0 0 8.0162 -16.7095 0.0000 C 0 0 7.2640 -17.0472 0.0000 C 0 0 6.5485 -16.6373 0.0000 C 0 0 6.5459 -15.8127 0.0000 N 0 0 7.2587 -15.3981 0.0000 C 0 0 7.2561 -14.5736 0.0000 C 0 0 6.5406 -14.1635 0.0000 S 0 3 6.5380 -13.3390 0.0000 O 0 5 5.8279 -14.5781 0.0000 C 0 0 5.8305 -15.4027 0.0000 C 0 0 7.3527 -17.8670 0.0000 O 0 0 7.1948 -19.3732 0.0000 C 0 0 6.8570 -18.6210 0.0000 C 0 0 6.0367 -18.5374 0.0000 C 0 0 5.6989 -17.7852 0.0000 O 0 0 4.8786 -17.7016 0.0000 C 0 0 4.5408 -16.9493 0.0000 C 0 0 5.0233 -16.2808 0.0000 C 0 0 4.6855 -15.5285 0.0000 C 0 0 3.8652 -15.4450 0.0000 C 0 0 3.3827 -16.1136 0.0000 C 0 0 3.7205 -16.8658 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 6 15 2 0 10 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 21 27 1 0 19 28 1 0 16 28 1 0 4 29 2 0 29 30 1 0 30 31 2 0 2 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 34 39 1 0 M CHG 2 24 1 25 -1 M END > 7.92081875395237 > 7.63827216398241 $$$$ CDK 9/16/09,9:55 30 33 0 0 0 0 0 0 0 0999 V2000 9.5096 -4.8309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8910 -5.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7157 -5.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1599 -4.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7735 -4.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9500 -4.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9842 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4402 -5.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4956 -4.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2690 -4.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2331 -5.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9278 -5.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6628 -5.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6987 -4.6391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9996 -4.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0343 -3.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4476 -6.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6234 -6.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 -6.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3585 -6.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -7.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2960 -8.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1245 -8.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 -7.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 -9.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -8.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 -9.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -9.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -10.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 3 4 2 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 8 11 1 0 0 0 0 18 19 1 0 0 0 0 10 9 1 0 0 0 0 19 20 2 0 0 0 0 9 7 2 0 0 0 0 20 21 1 0 0 0 0 10 11 2 0 0 0 0 21 22 2 0 0 0 0 4 5 1 0 0 0 0 22 23 1 0 0 0 0 2 3 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 6 2 0 0 0 0 22 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 1 2 2 0 0 0 0 26 27 1 0 0 0 0 4 7 1 0 0 0 0 27 28 1 0 0 0 0 10 15 1 0 0 0 0 28 29 1 0 0 0 0 11 12 1 0 0 0 0 28 30 1 0 0 0 0 M END > 5.48148606012211 > 5.02227639471115 $$$$ CDK 9/16/09,9:50 27 29 0 0 0 0 0 0 0 0999 V2000 -0.5139 -2.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -3.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -3.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -3.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 -2.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 -1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -1.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -3.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -1.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 0.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 -1.1075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 0.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 2.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 3.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 2.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -2.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -1.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 5 7 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 6 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 7 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 M END > 6.33913452199613 > 6.83564714421556 $$$$ CDK 9/16/09,9:45 44 48 0 0 0 0 0 0 0 0999 V2000 -1.5232 -7.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -7.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 -8.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -6.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -7.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 -7.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -8.3245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 -7.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -7.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 -6.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -5.8465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 -8.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0387 -5.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -5.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 -4.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -4.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -4.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -6.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 -6.2447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 -6.6782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -7.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 -9.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -9.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 -7.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 -6.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 -7.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0958 -6.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 -7.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5247 -6.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8091 -7.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -3.3772 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -4.1821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 -4.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -5.4014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -5.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 -4.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 -4.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -4.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 -5.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6152 -5.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9430 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4459 -3.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 -3.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 2 3 1 0 0 0 0 22 25 2 0 0 0 0 2 12 1 0 0 0 0 22 26 1 0 0 0 0 5 6 1 0 0 0 0 26 27 2 0 0 0 0 11 13 1 0 0 0 0 27 28 1 0 0 0 0 3 6 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 29 31 1 0 0 0 0 14 15 1 0 0 0 0 17 32 1 0 0 0 0 1 2 2 0 0 0 0 16 33 1 0 0 0 0 15 16 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 5 4 2 0 0 0 0 17 18 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 34 2 0 0 0 0 18 13 1 0 0 0 0 8 9 1 0 0 0 0 39 40 2 0 0 0 0 4 1 1 0 0 0 0 40 41 1 0 0 0 0 19 20 3 0 0 0 0 41 42 2 0 0 0 0 9 19 1 0 0 0 0 42 43 1 0 0 0 0 9 10 2 0 0 0 0 43 44 2 0 0 0 0 44 39 1 0 0 0 0 37 39 1 0 0 0 0 M END > 6.90308998699194 > 7.88605664769316 $$$$ SciTegic01161211253D 23 24 0 0 0 0 999 V2000 -2.2225 -8.1138 0.0000 C 0 0 -3.0496 -8.1338 0.0000 C 0 0 -3.4440 -8.8590 0.0000 C 0 0 -3.0124 -9.5646 0.0000 C 0 0 -2.1822 -9.5404 0.0000 C 0 0 -1.7916 -8.8148 0.0000 C 0 0 -4.2687 -8.8799 0.0000 Br 0 0 -0.9669 -8.7912 0.0000 C 0 0 -0.5750 -8.0652 0.0000 C 0 0 0.2496 -8.0416 0.0000 C 0 0 0.6415 -7.3156 0.0000 O 0 0 0.6824 -8.7440 0.0000 O 0 0 1.4662 -7.2920 0.0000 C 0 0 1.8989 -7.9944 0.0000 C 0 0 2.7236 -7.9707 0.0000 N 0 0 3.2279 -8.6209 0.0000 C 0 0 4.0049 -8.3436 0.0000 C 0 0 3.9813 -7.5189 0.0000 N 0 0 3.1897 -7.2865 0.0000 C 0 0 2.9118 -6.5097 0.0000 C 0 0 2.9966 -9.4128 0.0000 N 0 3 2.1959 -9.6091 0.0000 O 0 5 3.5676 -10.0097 0.0000 O 0 0 5 6 2 0 10 12 2 0 6 1 1 0 11 13 1 0 1 2 2 0 13 14 1 0 3 7 1 0 14 15 1 0 18 19 2 0 3 4 2 0 16 17 2 0 6 8 1 0 8 9 2 0 15 16 1 0 17 18 1 0 19 15 1 0 4 5 1 0 19 20 1 0 9 10 1 0 16 21 1 0 2 3 1 0 10 11 1 0 21 22 1 0 21 23 2 0 M CHG 2 21 1 22 -1 M END > 5.48945498979339 > 5.33254704711005 $$$$ CDK 9/16/09,9:55 37 41 0 0 0 0 0 0 0 0999 V2000 -3.8487 -1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 -2.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 -0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 -0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 -0.4946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 -1.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -0.8222 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 -2.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -1.0758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 0.1575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 0.1575 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 1.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8622 1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5752 1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5735 2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2907 1.4013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 6 11 3 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 12 13 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 24 28 1 0 0 0 0 13 16 1 0 0 0 0 25 29 1 0 0 0 0 15 14 1 0 0 0 0 29 30 1 0 0 0 0 14 12 1 0 0 0 0 30 31 1 0 0 0 0 5 7 1 6 0 0 0 31 32 2 0 0 0 0 2 3 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 33 34 2 0 0 0 0 7 8 1 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 3 4 1 0 0 0 0 33 37 1 0 0 0 0 M END > 7.39794000867204 > 7.79588001734407 $$$$ 08180812482D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 0.0684 -10.6915 0.0000 N 0 0 0 0 0 0 0 0 0 0.7878 -10.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0.7846 -9.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0.0664 -9.0382 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6445 -10.2786 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6432 -9.4494 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4310 -9.1912 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9199 -9.8619 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4335 -10.5334 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8275 -8.4676 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6523 -8.4491 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0486 -7.7256 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8734 -7.7072 0.0000 N 0 0 3 0 0 0 0 0 0 0.0633 -8.2132 0.0000 N 0 0 0 0 0 0 0 0 0 0.7762 -7.7978 0.0000 C 0 0 0 0 0 0 0 0 0 1.4899 -8.2111 0.0000 C 0 0 0 0 0 0 0 0 0 2.2023 -7.7965 0.0000 C 0 0 0 0 0 0 0 0 0 2.1995 -6.9706 0.0000 C 0 0 0 0 0 0 0 0 0 1.4784 -6.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0.7690 -6.9780 0.0000 C 0 0 0 0 0 0 0 0 0 2.9119 -6.5543 0.0000 O 0 0 0 0 0 0 0 0 0 3.6285 -6.9631 0.0000 C 0 0 0 0 0 0 0 0 0 4.3408 -6.5470 0.0000 C 0 0 0 0 0 0 0 0 0 5.0553 -6.9580 0.0000 N 0 0 0 0 0 0 0 0 0 5.7673 -6.5426 0.0000 C 0 0 0 0 0 0 0 0 0 5.7634 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 5.0417 -5.3081 0.0000 C 0 0 0 0 0 0 0 0 0 4.3329 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 1.4724 -5.7360 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.2677 -6.9842 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0889 -6.9639 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5211 -7.6670 0.0000 N 0 0 3 0 0 0 0 0 0 -5.1260 -8.3924 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2986 -8.4145 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3459 -7.6453 0.0000 C 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 7 8 2 0 0 0 17 18 2 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 9 5 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 4 6 1 0 0 0 18 21 1 0 0 0 7 10 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 5 1 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 2 3 1 0 0 0 19 29 1 0 0 0 13 30 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 13 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 6 7 1 0 0 0 32 35 1 0 0 0 M END > 8.30102999566398 > 9 $$$$ 11280715422D 1 1.00000 0.00000 0 44 48 0 0 0 999 V2000 -5.4833 -1.1542 0.0000 C 0 0 3 0 0 0 0 0 0 -5.3083 -0.4000 0.0000 N 0 0 3 0 0 0 0 0 0 -6.0417 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 1.3917 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2583 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2875 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7250 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6208 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9708 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2875 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7375 0.3958 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6250 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.3875 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9708 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2958 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4542 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 -5.7833 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6458 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6250 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 2.0417 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4000 0.7833 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.5083 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 1.3792 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0292 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 4.7667 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2833 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 5.3375 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 4.9167 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6250 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 6.2250 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 8 2 0 0 0 5 4 1 0 0 0 6 12 2 0 0 0 7 5 2 0 0 0 8 10 1 0 0 0 9 1 1 0 0 0 10 14 1 0 0 0 11 6 1 0 0 0 12 16 1 0 0 0 13 5 1 0 0 0 14 18 1 0 0 0 15 7 1 0 0 0 16 10 2 0 0 0 17 15 3 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 21 11 2 0 0 0 22 13 1 0 0 0 23 30 1 0 0 0 24 28 1 0 0 0 25 24 2 0 0 0 26 23 1 0 0 0 27 9 2 0 0 0 28 2 1 0 0 0 29 18 2 0 0 0 30 33 2 0 0 0 31 19 1 0 0 0 32 9 1 0 0 0 33 22 1 0 0 0 34 26 1 0 0 0 35 16 1 0 0 0 36 34 1 0 0 0 37 35 1 0 0 0 38 32 1 0 0 0 39 36 2 0 0 0 40 36 1 0 0 0 41 37 1 0 0 0 42 40 2 0 0 0 43 39 1 0 0 0 44 42 1 0 0 0 3 2 1 0 0 0 6 4 1 0 0 0 21 7 1 0 0 0 23 19 2 0 0 0 44 43 2 0 0 0 M END > 6.46470587995723 > 6.70774392864352 $$$$ 11280715192D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 7.7500 -1.9917 0.0000 N 0 3 0 0 0 0 0 0 0 5.6417 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 7.7542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 7.7792 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.2125 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 8.4542 -1.5750 0.0000 O 0 5 0 0 0 0 0 0 0 7.0667 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.0292 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 7.0542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4917 -6.9542 0.0000 O 0 0 0 0 0 0 0 0 0 8.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 2 0 0 0 7 17 2 0 0 0 8 4 2 0 0 0 9 19 1 0 0 0 10 1 1 0 0 0 11 5 1 0 0 0 12 11 3 0 0 0 13 6 1 0 0 0 14 13 2 0 0 0 15 10 2 0 0 0 16 1 1 0 0 0 17 5 1 0 0 0 18 1 2 0 0 0 19 15 1 0 0 0 20 13 1 0 0 0 21 14 1 0 0 0 22 10 1 0 0 0 23 22 2 0 0 0 24 23 1 0 0 0 25 21 1 0 0 0 26 20 1 0 0 0 24 19 2 0 0 0 7 4 1 0 0 0 14 8 1 0 0 0 M CHG 2 1 1 16 -1 M END > 6.06048074738138 > 6.06048074738138 $$$$ CDK 6/4/10,11:42 28 30 0 0 0 0 0 0 0 0999 V2000 -5.5806 -13.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5818 -14.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -15.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 -14.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 -13.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 -13.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 -12.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 -13.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 -13.8868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 -13.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 -14.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -15.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -15.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 -16.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -15.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -15.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -14.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 -13.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -12.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -13.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -13.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -13.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -12.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 -12.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 -12.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -16.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 -13.4835 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 -15.9610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 1 2 2 0 0 0 0 3 28 1 0 0 0 0 M END > 5.73048705578208 > 5.65560772631489 $$$$ 11280715522D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 9.3986 -10.1041 0.0000 C 0 0 0 0 0 0 0 0 0 9.3974 -10.9315 0.0000 C 0 0 0 0 0 0 0 0 0 10.1122 -11.3444 0.0000 C 0 0 0 0 0 0 0 0 0 10.1104 -9.6914 0.0000 C 0 0 0 0 0 0 0 0 0 10.8258 -10.1005 0.0000 C 0 0 0 0 0 0 0 0 0 10.8246 -10.9336 0.0000 C 0 0 0 0 0 0 0 0 0 11.5415 -11.3488 0.0000 N 0 0 0 0 0 0 0 0 0 12.2642 -10.9356 0.0000 C 0 0 0 0 0 0 0 0 0 12.2654 -10.1026 0.0000 N 0 0 0 0 0 0 0 0 0 11.5439 -9.6827 0.0000 C 0 0 0 0 0 0 0 0 0 11.5439 -8.8577 0.0000 N 0 0 0 0 0 0 0 0 0 12.2584 -8.4452 0.0000 C 0 0 0 0 0 0 0 0 0 12.9693 -8.8590 0.0000 C 0 0 0 0 0 0 0 0 0 13.6833 -8.4472 0.0000 C 0 0 0 0 0 0 0 0 0 13.6838 -7.6213 0.0000 C 0 0 0 0 0 0 0 0 0 12.9643 -7.2090 0.0000 C 0 0 0 0 0 0 0 0 0 12.2533 -7.6231 0.0000 C 0 0 0 0 0 0 0 0 0 8.6840 -9.6918 0.0000 N 0 0 0 0 0 0 0 0 0 14.3975 -8.8601 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.9696 -10.1045 0.0000 C 0 0 0 0 0 0 0 0 0 7.2551 -9.6921 0.0000 N 0 0 0 0 0 0 0 0 0 7.9698 -10.9295 0.0000 O 0 0 0 0 0 0 0 0 0 6.5407 -10.1048 0.0000 C 0 0 0 0 0 0 0 0 0 5.8261 -9.6925 0.0000 C 0 0 0 0 0 0 0 0 0 5.1117 -10.1052 0.0000 Cl 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 2 3 2 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 1 2 1 0 0 0 14 15 2 0 0 0 5 4 1 0 0 0 15 16 1 0 0 0 4 1 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 10 2 0 0 0 1 18 1 0 0 0 6 7 2 0 0 0 14 19 1 0 0 0 7 8 1 0 0 0 18 20 1 0 0 0 8 9 2 0 0 0 20 21 1 0 0 0 9 10 1 0 0 0 20 22 2 0 0 0 5 6 1 0 0 0 21 23 1 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > 7.65757731917779 > 5.86966623150499 $$$$ 11280715482D 1 1.00000 0.00000 0 31 35 0 0 0 999 V2000 -0.0375 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0375 1.6958 0.0000 N 0 0 3 0 0 0 0 0 0 -1.3083 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0.6750 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8250 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 3.6000 5.2500 0.0000 N 0 0 3 0 0 0 0 0 0 -0.8250 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 4.5792 0.0000 N 0 0 0 0 0 0 0 0 0 1.3875 2.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0.6750 1.2833 0.0000 N 0 0 0 0 0 0 0 0 0 2.8125 4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1333 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.3875 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0.6750 3.7583 0.0000 N 0 0 0 0 0 0 0 0 0 3.6000 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 3.8500 6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 1.3875 4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5458 2.8333 0.0000 O 0 0 0 0 0 0 0 0 0 1.3875 4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5458 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 3.3000 6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3750 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 3.5500 7.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7875 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 1.9417 7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 12 1 0 0 0 7 2 1 0 0 0 8 16 2 0 0 0 9 4 2 0 0 0 10 2 1 0 0 0 11 19 2 0 0 0 12 18 2 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 15 4 1 0 0 0 16 11 1 0 0 0 17 6 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 15 1 0 0 0 21 13 2 0 0 0 22 20 2 0 0 0 23 13 1 0 0 0 24 17 1 0 0 0 25 23 1 0 0 0 26 24 2 0 0 0 27 24 1 0 0 0 28 25 1 0 0 0 29 26 1 0 0 0 30 27 2 0 0 0 31 30 1 0 0 0 3 7 2 0 0 0 10 14 2 0 0 0 11 12 1 0 0 0 8 6 1 0 0 0 29 31 2 0 0 0 M END > 6.92081875395237 > 6.4089353929735 $$$$ 11280715422D 1 1.00000 0.00000 0 48 52 0 0 0 999 V2000 -1.3125 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6875 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3125 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0625 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5750 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -2.2917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9458 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6958 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2083 -0.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0.5667 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5750 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 -0.4542 0.0000 N 0 0 0 0 0 0 0 0 0 -3.8333 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0.5625 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0625 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4583 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0958 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8333 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0.5542 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 1.8167 -0.0875 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.4750 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3417 -1.2000 0.0000 N 0 0 3 0 0 0 0 0 0 3.1000 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2083 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 5.3042 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 3.6375 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 4.7542 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7208 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 -6.9667 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3417 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2083 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 4.9167 3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8333 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 3.5417 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 3.6875 3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 28 2 0 0 0 25 27 1 0 0 0 26 15 1 0 0 0 27 35 1 0 0 0 28 18 1 0 0 0 29 22 1 0 0 0 30 39 1 0 0 0 31 29 1 0 0 0 32 12 1 0 0 0 33 25 1 0 0 0 34 36 1 0 0 0 35 37 2 0 0 0 36 31 2 0 0 0 37 31 1 0 0 0 38 33 1 0 0 0 39 21 1 0 0 0 40 30 1 0 0 0 41 30 1 0 0 0 42 32 1 0 0 0 43 38 2 0 0 0 44 38 1 0 0 0 45 42 1 0 0 0 46 43 1 0 0 0 47 44 2 0 0 0 48 47 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 27 34 2 0 0 0 48 46 2 0 0 0 M END > 6.24108810760203 > 5.42308304403479 $$$$ 11280715042D 1 1.00000 0.00000 0 42 48 0 0 0 999 V2000 0.4000 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 2.7625 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0.4000 -7.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0.8792 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 -1.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0.6542 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -5.4792 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4583 -1.3042 0.0000 N 0 0 0 0 0 0 0 0 0 3.4792 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6750 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 -7.3167 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8125 -6.0875 0.0000 N 0 0 0 0 0 0 0 0 0 4.1917 -5.1375 0.0000 N 0 0 3 0 0 0 0 0 0 -1.1458 -4.7417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0583 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8125 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8708 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0458 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 -6.7375 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2208 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -6.3750 0.0000 O 0 0 0 0 0 0 0 0 0 5.6167 -4.3125 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9708 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6583 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 4.1792 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6167 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8500 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2583 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0458 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6375 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2375 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 10 1 0 0 0 9 17 1 0 0 0 10 1 2 0 0 0 11 8 1 0 0 0 12 22 2 0 0 0 13 4 1 0 0 0 14 15 1 0 0 0 15 8 2 0 0 0 16 26 1 0 0 0 17 25 1 0 0 0 18 3 2 0 0 0 19 7 1 0 0 0 20 13 1 0 0 0 21 7 1 0 0 0 22 16 1 0 0 0 23 19 2 0 0 0 24 9 1 0 0 0 25 31 2 0 0 0 26 28 2 0 0 0 27 6 2 0 0 0 28 21 1 0 0 0 29 13 2 0 0 0 30 36 1 0 0 0 31 28 1 0 0 0 32 24 1 0 0 0 33 20 1 0 0 0 34 20 1 0 0 0 35 15 1 0 0 0 36 34 1 0 0 0 37 33 1 0 0 0 38 32 1 0 0 0 39 32 2 0 0 0 40 39 1 0 0 0 41 38 2 0 0 0 42 40 2 0 0 0 5 3 1 0 0 0 14 4 2 0 0 0 18 23 1 0 0 0 17 16 2 0 0 0 30 37 1 0 0 0 12 9 1 0 0 0 42 41 1 0 0 0 M END > 8.74472749489669 > 7 $$$$ SciTegic01161211253D 35 37 0 0 0 0 999 V2000 14.1569 -11.0541 0.0000 C 0 0 14.1557 -11.8815 0.0000 C 0 0 14.8706 -12.2944 0.0000 C 0 0 14.8687 -10.6414 0.0000 C 0 0 15.5841 -11.0505 0.0000 C 0 0 15.5849 -11.8773 0.0000 C 0 0 16.3002 -12.2883 0.0000 N 0 0 17.0152 -11.8735 0.0000 C 0 0 17.0105 -11.0436 0.0000 N 0 0 16.2946 -10.6363 0.0000 C 0 0 13.4423 -10.6418 0.0000 O 0 0 16.2902 -9.8114 0.0000 N 0 0 17.0025 -9.3951 0.0000 C 0 0 17.7145 -9.8072 0.0000 C 0 0 18.4263 -9.3916 0.0000 C 0 0 18.4224 -8.5657 0.0000 C 0 0 17.7007 -8.1572 0.0000 C 0 0 16.9919 -8.5752 0.0000 C 0 0 12.7280 -11.0545 0.0000 C 0 0 12.0134 -10.6421 0.0000 C 0 0 11.2990 -11.0548 0.0000 C 0 0 10.5844 -10.6425 0.0000 C 0 0 9.8701 -11.0552 0.0000 C 0 0 19.1427 -9.8006 0.0000 Cl 0 0 9.1555 -10.6428 0.0000 C 0 0 19.1341 -8.1485 0.0000 F 0 0 8.4411 -11.0555 0.0000 C 0 0 7.7266 -10.6432 0.0000 N 0 0 8.4413 -11.8805 0.0000 O 0 0 7.0122 -11.0558 0.0000 O 0 0 13.4410 -12.2934 0.0000 O 0 0 12.7268 -11.8804 0.0000 C 0 0 12.0120 -12.2923 0.0000 C 0 0 11.2979 -11.8792 0.0000 O 0 0 10.5831 -12.2912 0.0000 C 0 0 16 17 1 0 5 4 2 0 17 18 2 0 18 13 1 0 8 9 1 0 11 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 15 24 1 0 2 3 1 0 23 25 1 0 10 12 1 0 16 26 1 0 5 6 1 0 25 27 1 0 12 13 1 0 27 28 1 0 3 6 2 0 27 29 2 0 13 14 2 0 28 30 1 0 6 7 1 0 2 31 1 0 14 15 1 0 31 32 1 0 1 2 2 0 32 33 1 0 15 16 2 0 33 34 1 0 7 8 2 0 34 35 1 0 M END > 7.98296666070122 > 7.61978875828839 $$$$ 11280715542D 1 1.00000 0.00000 0 42 46 0 0 0 999 V2000 0.4724 -25.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0.0936 -24.7784 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7318 -24.7433 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1068 -24.0170 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9322 -23.9820 0.0000 S 0 0 3 0 0 0 0 0 0 -1.9697 -24.8045 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8975 -23.1528 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7595 -23.9426 0.0000 C 0 0 3 0 0 0 0 0 0 3.3220 -26.1978 0.0000 C 0 0 0 0 0 0 0 0 0 3.3209 -27.0250 0.0000 C 0 0 0 0 0 0 0 0 0 4.0353 -27.4378 0.0000 C 0 0 0 0 0 0 0 0 0 4.0336 -25.7850 0.0000 C 0 0 0 0 0 0 0 0 0 4.7484 -26.1944 0.0000 C 0 0 0 0 0 0 0 0 0 4.7490 -27.0208 0.0000 C 0 0 0 0 0 0 0 0 0 5.4639 -27.4318 0.0000 N 0 0 0 0 0 0 0 0 0 6.1788 -27.0174 0.0000 C 0 0 0 0 0 0 0 0 0 6.1741 -26.1877 0.0000 N 0 0 0 0 0 0 0 0 0 5.4587 -25.7806 0.0000 C 0 0 0 0 0 0 0 0 0 5.4545 -24.9555 0.0000 N 0 0 0 0 0 0 0 0 0 6.1668 -24.5395 0.0000 C 0 0 0 0 0 0 0 0 0 6.8805 -24.9483 0.0000 C 0 0 0 0 0 0 0 0 0 7.5924 -24.5329 0.0000 C 0 0 0 0 0 0 0 0 0 7.5887 -23.7070 0.0000 C 0 0 0 0 0 0 0 0 0 6.8671 -23.2984 0.0000 C 0 0 0 0 0 0 0 0 0 6.1581 -23.7162 0.0000 C 0 0 0 0 0 0 0 0 0 8.3005 -23.2900 0.0000 O 0 0 0 0 0 0 0 0 0 9.0176 -23.6979 0.0000 C 0 0 0 0 0 0 0 0 0 9.7294 -23.2808 0.0000 C 0 0 0 0 0 0 0 0 0 10.4442 -23.6913 0.0000 C 0 0 0 0 0 0 0 0 0 11.1556 -23.2750 0.0000 C 0 0 0 0 0 0 0 0 0 11.1507 -22.4490 0.0000 C 0 0 0 0 0 0 0 0 0 10.4286 -22.0414 0.0000 C 0 0 0 0 0 0 0 0 0 9.7202 -22.4601 0.0000 C 0 0 0 0 0 0 0 0 0 2.6074 -25.7856 0.0000 C 0 0 0 0 0 0 0 0 0 2.5206 -24.9653 0.0000 C 0 0 0 0 0 0 0 0 0 1.7136 -24.7941 0.0000 C 0 0 0 0 0 0 0 0 0 1.3013 -25.5087 0.0000 C 0 0 0 0 0 0 0 0 0 1.8536 -26.1215 0.0000 O 0 0 0 0 0 0 0 0 0 11.8725 -23.6832 0.0000 F 0 0 0 0 0 0 0 0 0 8.3088 -24.9421 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.1375 -23.2092 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2056 -24.6366 0.0000 C 0 0 0 0 0 0 0 0 0 20 21 2 0 0 0 11 14 1 0 0 0 21 22 1 0 0 0 5 6 2 0 0 0 22 23 2 0 0 0 13 12 1 0 0 0 23 24 1 0 0 0 12 9 2 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 1 2 1 0 0 0 23 26 1 0 0 0 5 7 2 0 0 0 26 27 1 0 0 0 13 14 1 0 0 0 27 28 1 0 0 0 3 4 1 0 0 0 28 29 2 0 0 0 14 15 2 0 0 0 29 30 1 0 0 0 5 8 1 0 0 0 30 31 2 0 0 0 15 16 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 16 17 2 0 0 0 9 34 1 0 0 0 34 35 2 0 0 0 4 5 1 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 9 10 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 34 1 0 0 0 37 1 1 0 0 0 18 19 1 0 0 0 30 39 1 0 0 0 2 3 1 0 0 0 22 40 1 0 0 0 19 20 1 0 0 0 8 41 1 0 0 0 10 11 2 0 0 0 8 42 1 0 0 0 M END > 7.74472749489669 > 7.61978875828839 $$$$ 11280715222D 1 1.00000 0.00000 0 25 26 0 0 0 999 V2000 4.5417 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -6.3625 0.0000 N 0 0 0 0 0 0 0 0 0 3.1167 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 -3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 5.9750 -4.7042 0.0000 N 0 0 0 0 0 0 0 0 0 3.1167 -7.1917 0.0000 S 0 0 0 0 0 0 0 0 0 2.4000 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9667 -5.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0.9750 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.8292 -8.4292 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 -8.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0.9750 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 -9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -8.0167 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 -8.4292 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -9.6667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2542 -9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 10 2 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 5 3 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 3 2 0 0 0 13 3 1 0 0 0 14 15 1 0 0 0 15 4 1 0 0 0 16 6 1 0 0 0 17 7 1 0 0 0 18 19 1 0 0 0 19 14 1 0 0 0 20 17 1 0 0 0 21 18 2 0 0 0 22 18 1 0 0 0 23 22 2 0 0 0 24 21 1 0 0 0 25 23 1 0 0 0 4 6 1 0 0 0 25 24 2 0 0 0 M END > 6.69897000433602 > 6.69897000433602 $$$$ CDK 9/16/09,9:20 24 25 0 0 0 0 0 0 0 0999 V2000 16.9162 2.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2063 1.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2165 1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5066 0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7866 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0808 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0909 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8068 -0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5168 -0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6363 1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9060 3.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8170 -1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5371 -1.8115 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.5473 -2.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8373 -3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8475 -3.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5676 -4.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2774 -3.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2672 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3811 -0.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3607 1.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3505 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4863 2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7662 2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 13 14 1 0 0 0 0 12 13 1 0 0 0 0 8 12 1 0 0 0 0 7 20 1 0 0 0 0 21 22 1 0 0 0 0 6 21 1 0 0 0 0 23 24 3 0 0 0 0 2 23 1 0 0 0 0 M END > 6.88605664769316 > 6.89 $$$$ 11280715132D 1 1.00000 0.00000 0 25 27 0 0 0 999 V2000 -0.4708 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9875 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0.0417 -2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4750 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5875 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0708 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1083 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9875 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5083 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4625 -3.2417 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5458 -2.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0.0542 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0250 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0.0417 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0.5667 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0708 -2.9417 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5083 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0250 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 -1.4292 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.6333 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1583 -1.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0.5542 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 1.0750 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 7 5 3 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 14 4 1 0 0 0 15 14 2 0 0 0 16 6 2 0 0 0 17 8 2 0 0 0 18 15 1 0 0 0 19 13 2 0 0 0 20 18 1 0 0 0 21 7 1 0 0 0 22 21 1 0 0 0 23 24 2 0 0 0 24 14 1 0 0 0 25 23 1 0 0 0 10 8 1 0 0 0 17 19 1 0 0 0 25 18 2 0 0 0 M END > 8.69897000433602 > 7.79588001734407 $$$$ CDK 7/21/10,16:44 33 35 0 0 0 0 0 0 0 0999 V2000 0.7178 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 0.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.4597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 1.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 0.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 2.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -1.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 1.0199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 2.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 -0.1836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 2.6730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -1.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 -2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 12 3 0 0 0 0 14 7 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 11 1 0 0 0 0 19 23 1 0 0 0 0 20 14 1 0 0 0 0 21 20 2 0 0 0 0 22 14 2 0 0 0 0 23 25 2 0 0 0 0 24 15 1 0 0 0 0 25 18 1 0 0 0 0 26 29 1 0 0 0 0 27 19 1 0 0 0 0 28 10 1 0 0 0 0 29 21 1 0 0 0 0 30 26 1 0 0 0 0 31 26 1 0 0 0 0 32 28 1 0 0 0 0 33 32 1 0 0 0 0 5 9 1 0 0 0 0 17 6 1 0 0 0 0 19 15 2 0 0 0 0 M END > 9.61978875828839 > 5.91044811711355 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 11.6152 2.5000 0.0000 C 0 0 11.6141 1.6727 0.0000 C 0 0 12.3289 1.2598 0.0000 C 0 0 13.0453 1.6731 0.0000 C 0 0 13.0425 2.5037 0.0000 C 0 0 12.3271 2.9128 0.0000 C 0 0 13.7569 1.2592 0.0000 C 0 0 13.7291 0.4343 0.0000 N 0 0 14.5049 0.1535 0.0000 N 0 0 15.0117 0.8046 0.0000 C 0 0 14.5490 1.4876 0.0000 C 0 0 15.8352 0.7789 0.0000 C 0 0 16.2232 0.0496 0.0000 C 0 0 17.0470 0.0220 0.0000 C 0 0 17.4837 0.7230 0.0000 C 0 0 17.0907 1.4532 0.0000 C 0 0 16.2681 1.4772 0.0000 C 0 0 14.7290 -0.6406 0.0000 C 0 0 14.2223 -1.2917 0.0000 N 0 0 14.6848 -1.9748 0.0000 C 0 0 15.4775 -1.7459 0.0000 C 0 0 15.5047 -0.9214 0.0000 S 0 0 14.4041 -2.7505 0.0000 O 0 0 10.9007 2.9124 0.0000 C 0 0 18.3083 0.6969 0.0000 Cl 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.77989191195995 > 5.50723961097316 $$$$ SciTegic01161211253D 34 36 0 0 0 0 999 V2000 2.3361 -15.8791 0.0000 C 0 0 2.3349 -16.7065 0.0000 C 0 0 3.0497 -17.1194 0.0000 C 0 0 3.0479 -15.4664 0.0000 C 0 0 3.7633 -15.8755 0.0000 C 0 0 3.7641 -16.7023 0.0000 C 0 0 4.4794 -17.1133 0.0000 N 0 0 5.1944 -16.6985 0.0000 C 0 0 5.1896 -15.8686 0.0000 N 0 0 4.4737 -15.4613 0.0000 C 0 0 1.6215 -15.4668 0.0000 N 0 0 4.4694 -14.6364 0.0000 N 0 0 5.1816 -14.2201 0.0000 C 0 0 5.8937 -14.6322 0.0000 C 0 0 6.6055 -14.2166 0.0000 C 0 0 6.6015 -13.3907 0.0000 C 0 0 5.8799 -12.9822 0.0000 C 0 0 5.1710 -13.4002 0.0000 C 0 0 0.9071 -15.8795 0.0000 C 0 0 7.3219 -14.6256 0.0000 Cl 0 0 7.3132 -12.9735 0.0000 F 0 0 1.6201 -17.1184 0.0000 O 0 0 1.6195 -17.9434 0.0000 C 0 0 0.1926 -15.4671 0.0000 C 0 0 0.9073 -16.7045 0.0000 O 0 0 -0.5218 -15.8798 0.0000 C 0 0 -1.2364 -15.4675 0.0000 C 0 0 -1.9508 -15.8802 0.0000 C 0 0 -2.6653 -15.4678 0.0000 C 0 0 -3.3797 -15.8805 0.0000 C 0 0 -4.0943 -15.4682 0.0000 C 0 0 -4.8086 -15.8808 0.0000 N 0 0 -4.0945 -14.6432 0.0000 O 0 0 -5.5232 -15.4685 0.0000 O 0 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 18 13 1 0 8 9 1 0 11 19 1 0 4 1 1 0 15 20 1 0 9 10 2 0 16 21 1 0 10 5 1 0 2 22 1 0 22 23 1 0 1 11 1 0 19 24 1 0 2 3 1 0 19 25 2 0 10 12 1 0 24 26 1 0 5 6 1 0 26 27 1 0 12 13 1 0 27 28 1 0 3 6 2 0 28 29 1 0 13 14 2 0 29 30 1 0 6 7 1 0 30 31 1 0 14 15 1 0 31 32 1 0 1 2 2 0 31 33 2 0 15 16 2 0 32 34 1 0 M END > 8.67778070526608 > 7.69680394257951 $$$$ 11280715282D 1 1.00000 0.00000 0 19 21 0 0 0 999 V2000 3.8250 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 -1.2417 0.0000 N 0 0 0 0 0 0 0 0 0 3.8167 -0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 3.1167 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 -2.4917 0.0000 N 0 0 0 0 0 0 0 0 0 4.5417 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.2417 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.9750 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 1.6875 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 5.9542 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.5250 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 5.9542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 6.6750 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 7 2 0 0 0 7 3 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 5 2 0 0 0 11 8 1 0 0 0 12 9 2 0 0 0 13 11 1 0 0 0 14 11 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 9 1 0 0 0 18 16 1 0 0 0 19 15 1 0 0 0 5 6 1 0 0 0 14 10 1 0 0 0 15 18 2 0 0 0 M END > 6 > 5.1944991418416 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 1 0 999 V2000 11.5934 -27.7701 0.0000 C 0 0 0 0 0 0 0 0 0 11.5311 -26.4343 0.0000 C 0 0 0 0 0 0 0 0 0 11.0771 -27.1249 0.0000 C 0 0 0 0 0 0 0 0 0 12.3281 -26.6528 0.0000 C 0 0 0 0 0 0 0 0 0 12.3653 -27.4795 0.0000 N 0 0 3 0 0 0 0 0 0 13.0987 -27.8589 0.0000 N 0 0 0 0 0 0 0 0 0 13.7953 -27.4127 0.0000 C 0 0 0 0 0 0 0 0 0 13.7540 -26.5830 0.0000 N 0 0 0 0 0 0 0 0 0 13.0202 -26.2075 0.0000 C 0 0 0 0 0 0 0 0 0 11.2398 -25.6624 0.0000 C 0 0 0 0 0 0 0 0 0 12.9795 -25.3834 0.0000 N 0 0 0 0 0 0 0 0 0 13.6729 -24.9362 0.0000 C 0 0 0 0 0 0 0 0 0 14.4076 -25.3172 0.0000 C 0 0 0 0 0 0 0 0 0 14.3211 -23.6694 0.0000 C 0 0 0 0 0 0 0 0 0 13.6314 -24.1182 0.0000 C 0 0 0 0 0 0 0 0 0 15.0617 -24.0465 0.0000 C 0 0 0 0 0 0 0 0 0 15.0971 -24.8680 0.0000 C 0 0 0 0 0 0 0 0 0 15.8895 -25.0882 0.0000 C 0 0 0 0 0 0 0 0 0 16.3437 -24.4027 0.0000 N 0 0 0 0 0 0 0 0 0 15.8321 -23.7590 0.0000 N 0 0 3 0 0 0 0 0 0 16.0529 -22.9641 0.0000 C 0 0 0 0 0 0 0 0 0 16.8518 -22.7580 0.0000 C 0 0 0 0 0 0 0 0 0 17.4282 -23.3476 0.0000 C 0 0 0 0 0 0 0 0 0 18.2263 -23.1419 0.0000 C 0 0 0 0 0 0 0 0 0 18.4478 -22.3462 0.0000 C 0 0 0 0 0 0 0 0 0 17.8650 -21.7564 0.0000 C 0 0 0 0 0 0 0 0 0 17.0690 -21.9651 0.0000 C 0 0 0 0 0 0 0 0 0 18.8040 -23.7309 0.0000 F 0 0 0 0 0 0 0 0 0 10.4257 -25.5288 0.0000 O 0 0 0 0 0 0 0 0 0 9.9028 -26.1669 0.0000 C 0 0 0 0 0 0 0 0 0 9.0887 -26.0332 0.0000 C 0 0 1 0 0 0 0 0 0 8.8006 -25.2640 0.0000 O 0 0 0 0 0 0 0 0 0 7.9904 -25.1289 0.0000 C 0 0 0 0 0 0 0 0 0 7.4640 -25.7647 0.0000 C 0 0 0 0 0 0 0 0 0 7.7539 -26.5381 0.0000 N 0 0 0 0 0 0 0 0 0 8.5700 -26.6758 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 31 30 1 6 0 0 31 32 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 M END > 7.21467016498923 > 7.25963731050576 $$$$ 11280715212D 1 1.00000 0.00000 0 33 35 0 0 0 999 V2000 8.7917 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 8.0292 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 9.5625 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 4.2042 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 3.4417 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -3.9167 0.0000 N 0 0 0 0 0 0 0 0 0 10.3292 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 11.0917 -4.3667 0.0000 N 0 0 0 0 0 0 0 0 0 4.9750 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 8.0292 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 7.2667 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 9.5625 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 5.7375 -4.8125 0.0000 N 0 0 0 0 0 0 0 0 0 6.5042 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 9.5542 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 10.3167 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9750 -6.1375 0.0000 O 0 0 0 0 0 0 0 0 0 7.2667 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 11.0792 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 -3.0500 0.0000 N 0 0 3 0 0 0 0 0 0 6.5042 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 11.8500 -3.9250 0.0000 Br 0 0 0 0 0 0 0 0 0 10.3167 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 9.5542 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 11.0792 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 13 2 0 0 0 5 10 1 0 0 0 6 5 3 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 8 3 0 0 0 10 14 1 0 0 0 11 2 1 0 0 0 12 2 2 0 0 0 13 3 1 0 0 0 14 15 1 0 0 0 15 12 1 0 0 0 16 7 1 0 0 0 17 16 2 0 0 0 18 10 2 0 0 0 19 11 2 0 0 0 20 17 1 0 0 0 21 23 1 0 0 0 22 15 2 0 0 0 23 6 1 0 0 0 24 20 1 0 0 0 25 26 2 0 0 0 26 16 1 0 0 0 27 25 1 0 0 0 28 21 1 0 0 0 29 21 1 0 0 0 30 28 1 0 0 0 31 29 1 0 0 0 32 30 1 0 0 0 33 31 1 0 0 0 11 4 1 0 0 0 22 19 1 0 0 0 20 27 2 0 0 0 M END > 6.89 > 6.43179827593301 $$$$ SciTegic01161211253D 41 46 0 0 0 0 999 V2000 4.3036 -1.3276 0.0000 N 0 0 5.0199 -0.9143 0.0000 C 0 0 5.0171 -0.0838 0.0000 N 0 0 4.3018 0.3253 0.0000 C 0 0 3.5888 -0.9147 0.0000 C 0 0 3.5900 -0.0859 0.0000 C 0 0 2.8021 0.1714 0.0000 S 0 0 2.3139 -0.4985 0.0000 C 0 0 2.8001 -1.1696 0.0000 C 0 0 4.3000 1.1502 0.0000 N 0 0 1.4890 -0.4973 0.0000 C 0 0 0.6625 -0.4917 0.0000 C 0 0 -0.1625 -0.4861 0.0000 C 0 0 2 0 0 0 -0.6442 0.1892 0.0000 C 0 0 -1.4305 -0.0604 0.0000 C 0 0 2 0 0 0 -1.4360 -0.8853 0.0000 C 0 0 -0.6533 -1.1455 0.0000 N 0 0 -2.1412 0.3584 0.0000 O 0 0 -2.1343 1.1832 0.0000 C 0 0 -2.8453 1.6017 0.0000 N 0 0 -1.4165 1.5897 0.0000 O 0 0 -2.8368 2.4284 0.0000 C 0 0 -3.5436 2.8468 0.0000 C 0 0 -4.2639 2.4438 0.0000 O 0 0 -4.2727 1.6180 0.0000 C 0 0 -3.5613 1.1950 0.0000 C 0 0 5.0134 1.5643 0.0000 C 0 0 5.7257 1.1504 0.0000 C 0 0 6.4387 1.5638 0.0000 C 0 0 6.4373 2.3895 0.0000 C 0 0 5.7170 2.8003 0.0000 C 0 0 5.0069 2.3846 0.0000 C 0 0 7.1503 2.8046 0.0000 S 0 0 7.8673 2.3947 0.0000 C 0 0 7.8669 1.5687 0.0000 C 0 0 8.5831 1.1590 0.0000 C 0 0 9.2974 1.5751 0.0000 C 0 0 9.2912 2.4051 0.0000 C 0 0 8.5745 2.8112 0.0000 C 0 0 7.1539 1.1525 0.0000 Cl 0 0 8.5862 0.3341 0.0000 F 0 0 9 5 1 0 20 19 1 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 13 14 1 0 28 29 1 0 2 3 1 0 29 30 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 6 7 1 0 30 33 1 0 33 34 1 0 14 15 1 0 15 16 1 0 34 35 2 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 2 0 7 8 1 0 37 38 1 0 15 18 1 6 38 39 2 0 39 34 1 0 8 9 2 0 29 40 1 0 18 19 1 0 36 41 1 0 M END > 6.20065945054642 > 6.09691001300806 $$$$ 02060813472D 1 1.00000 0.00000 0 37 42 0 0 0 999 V2000 4.6817 -6.8114 0.0000 C 0 0 0 0 0 0 0 0 0 4.6817 -5.4776 0.0000 C 0 0 0 0 0 0 0 0 0 4.1948 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 4.4256 -4.6918 0.0000 C 0 0 0 0 0 0 0 0 0 5.4633 -5.7336 0.0000 C 0 0 0 0 0 0 0 0 0 5.4633 -6.5554 0.0000 N 0 0 3 0 0 0 0 0 0 6.1804 -6.9704 0.0000 N 0 0 0 0 0 0 0 0 0 6.8935 -6.5554 0.0000 C 0 0 0 0 0 0 0 0 0 6.8935 -5.7336 0.0000 N 0 0 0 0 0 0 0 0 0 6.1804 -5.3186 0.0000 C 0 0 0 0 0 0 0 0 0 6.1804 -4.4968 0.0000 N 0 0 0 0 0 0 0 0 0 6.8935 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 7.6065 -4.4968 0.0000 C 0 0 0 0 0 0 0 0 0 7.6065 -2.8451 0.0000 C 0 0 0 0 0 0 0 0 0 6.8934 -3.2601 0.0000 C 0 0 0 0 0 0 0 0 0 8.3195 -3.2601 0.0000 C 0 0 0 0 0 0 0 0 0 8.3195 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 9.1053 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 9.5880 -3.6710 0.0000 N 0 0 0 0 0 0 0 0 0 9.1053 -3.0041 0.0000 N 0 0 3 0 0 0 0 0 0 9.3571 -2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 10.1719 -2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 10.6939 -2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 11.5087 -2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 11.8013 -1.8331 0.0000 C 0 0 0 0 0 0 0 0 0 11.2834 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 10.4686 -1.3218 0.0000 C 0 0 0 0 0 0 0 0 0 12.0266 -3.2410 0.0000 F 0 0 0 0 0 0 0 0 0 3.6186 -4.5201 0.0000 N 0 0 3 0 0 0 0 0 0 3.1136 -5.1742 0.0000 C 0 0 0 0 0 0 0 0 0 2.2867 -5.1884 0.0000 C 0 0 3 0 0 0 0 0 0 3.4201 -3.7220 0.0000 C 0 0 0 0 0 0 0 0 0 1.7599 -4.5549 0.0000 C 0 0 0 0 0 0 0 0 0 2.6695 -3.3761 0.0000 C 0 0 0 0 0 0 0 0 0 1.9324 -3.7492 0.0000 N 0 0 0 0 0 0 0 0 0 1.8745 -5.9053 0.0000 O 0 0 0 0 0 0 0 0 0 1.0476 -5.9068 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 30 31 1 0 0 0 5 2 2 0 0 0 29 32 1 0 0 0 2 3 1 0 0 0 31 33 1 0 0 0 3 1 2 0 0 0 32 34 1 0 0 0 2 4 1 0 0 0 33 35 1 0 0 0 34 35 1 0 0 0 5 6 1 0 0 0 31 36 1 4 0 0 6 7 1 0 0 0 36 37 1 0 0 0 M END > 6.72124639904717 > 6.76955107862173 $$$$ 11280715212D 1 1.00000 0.00000 0 33 35 0 0 0 999 V2000 8.7750 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 8.0125 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 9.5417 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 8.7667 -5.9750 0.0000 N 0 0 0 0 0 0 0 0 0 4.1875 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 3.4250 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 8.7667 -3.3167 0.0000 N 0 0 0 0 0 0 0 0 0 10.3042 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 11.0750 -3.7667 0.0000 N 0 0 0 0 0 0 0 0 0 4.9542 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 8.0042 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 -2.4417 0.0000 N 0 0 3 0 0 0 0 0 0 7.2417 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 9.5417 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7167 -4.2042 0.0000 N 0 0 0 0 0 0 0 0 0 6.4792 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 9.5375 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 10.3000 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 -5.5292 0.0000 O 0 0 0 0 0 0 0 0 0 7.2417 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4167 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 1.8875 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 11.0625 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 6.4792 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 11.8292 -3.3167 0.0000 Br 0 0 0 0 0 0 0 0 0 10.2917 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 9.5292 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 11.0625 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.1875 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 14 2 0 0 0 5 10 1 0 0 0 6 5 3 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 8 3 0 0 0 10 15 1 0 0 0 11 2 1 0 0 0 12 21 1 0 0 0 13 2 2 0 0 0 14 3 1 0 0 0 15 16 1 0 0 0 16 13 1 0 0 0 17 7 1 0 0 0 18 17 2 0 0 0 19 10 2 0 0 0 20 11 2 0 0 0 21 6 1 0 0 0 22 12 1 0 0 0 23 12 1 0 0 0 24 18 1 0 0 0 25 16 2 0 0 0 26 24 1 0 0 0 27 28 2 0 0 0 28 17 1 0 0 0 29 27 1 0 0 0 30 22 1 0 0 0 31 22 1 0 0 0 32 23 1 0 0 0 33 23 1 0 0 0 11 4 1 0 0 0 25 20 1 0 0 0 24 29 2 0 0 0 M END > 6.60205999132796 > 6.49485002168009 $$$$ 11280715502D 1 1.00000 0.00000 0 32 34 0 0 0 999 V2000 -1.1639 -12.9250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1651 -13.7523 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4503 -14.1652 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4521 -12.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0.2633 -12.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0.2641 -13.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0.9794 -14.1591 0.0000 N 0 0 0 0 0 0 0 0 0 1.6944 -13.7444 0.0000 C 0 0 0 0 0 0 0 0 0 1.6896 -12.9144 0.0000 N 0 0 0 0 0 0 0 0 0 0.9737 -12.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0.9694 -11.6822 0.0000 N 0 0 0 0 0 0 0 0 0 1.6816 -11.2659 0.0000 C 0 0 0 0 0 0 0 0 0 2.3973 -11.6801 0.0000 C 0 0 0 0 0 0 0 0 0 3.1091 -11.2645 0.0000 C 0 0 0 0 0 0 0 0 0 3.1051 -10.4386 0.0000 C 0 0 0 0 0 0 0 0 0 2.3835 -10.0301 0.0000 C 0 0 0 0 0 0 0 0 0 1.6746 -10.4481 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8785 -12.5126 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5929 -12.9253 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3074 -12.5130 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5927 -13.7503 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0250 -12.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.8169 -10.0214 0.0000 F 0 0 0 0 0 0 0 0 0 2.3762 -9.2051 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.7400 -11.6885 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7412 -10.8635 0.0000 N 0 0 3 0 0 0 0 0 0 -5.4562 -10.4520 0.0000 C 0 0 3 0 0 0 0 0 0 -5.4573 -9.6270 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1701 -10.8654 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0273 -10.4500 0.0000 C 0 0 3 0 0 0 0 0 0 -3.3122 -10.8615 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0284 -9.6250 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 15 23 1 0 0 0 10 11 1 0 0 0 16 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 3 6 2 0 0 0 27 29 1 0 0 0 13 14 2 0 0 0 26 30 1 0 0 0 6 7 1 0 0 0 30 31 1 0 0 0 14 15 1 0 0 0 30 32 1 0 0 0 M END > 7.35654732351381 > 7.44369749923271 $$$$ 11280715482D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 0.7417 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 -1.9792 0.0000 N 0 0 3 0 0 0 0 0 0 -0.0458 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0458 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -1.1542 0.0000 N 0 0 0 0 0 0 0 0 0 1.4542 -2.3917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3583 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.1667 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7708 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 2.8792 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7708 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 4.3042 0.0833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.8667 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.1542 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5958 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1083 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0083 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 2 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 5 1 0 0 0 11 7 1 0 0 0 12 10 1 0 0 0 13 9 2 0 0 0 14 12 2 0 0 0 15 4 1 0 0 0 16 14 1 0 0 0 17 9 1 0 0 0 18 16 1 0 0 0 19 20 2 0 0 0 20 12 1 0 0 0 21 19 1 0 0 0 22 17 1 0 0 0 23 15 1 0 0 0 24 22 1 0 0 0 2 6 2 0 0 0 8 11 2 0 0 0 16 21 2 0 0 0 M END > 7.22184874961636 > 5.52287874528034 $$$$ CDK 9/16/09,9:55 39 43 0 0 0 0 0 0 0 0999 V2000 -3.2535 -27.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -26.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -26.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -26.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -26.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 -25.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 -26.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 -27.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -26.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -26.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -27.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -26.0346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -26.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 -27.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -27.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -27.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -26.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 -25.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -24.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -25.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -24.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -23.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -23.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 -23.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -25.0565 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 -23.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 -23.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7549 -23.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 -23.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1832 -23.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1802 -22.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4577 -22.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7482 -22.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 -23.8117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 -25.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2822 -24.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9503 -24.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 -27.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -25.0575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 2 5 1 1 0 0 0 4 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 13 12 1 0 0 0 0 12 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 34 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 38 1 0 0 0 0 38 2 1 0 0 0 0 18 39 1 0 0 0 0 39 19 1 0 0 0 0 M END > 6.90308998699194 > 7.20065945054642 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.5958 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5958 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2500 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0.0625 -1.6167 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2500 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5500 -0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 1.3542 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 0.2875 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2083 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 1.3500 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8500 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5083 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2083 -1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 1.3375 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 0.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.6917 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8083 -0.4792 0.0000 N 0 0 3 0 0 0 0 0 0 -2.5583 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 2.7125 2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1583 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5375 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 3.9792 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8083 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4542 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5583 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2417 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 4.3917 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2083 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 4.9500 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 23 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 14 2 0 0 0 23 25 2 0 0 0 24 15 1 0 0 0 25 18 1 0 0 0 26 29 1 0 0 0 27 12 1 0 0 0 28 19 1 0 0 0 29 21 1 0 0 0 30 28 1 0 0 0 31 32 1 0 0 0 32 30 1 0 0 0 33 26 1 0 0 0 34 26 1 0 0 0 35 27 1 0 0 0 36 31 2 0 0 0 37 31 1 0 0 0 38 35 1 0 0 0 39 36 1 0 0 0 40 37 2 0 0 0 41 40 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 41 39 2 0 0 0 M END > 6.78251605578609 > 6.55129368009492 $$$$ CDK 9/16/09,9:58 29 32 0 0 0 0 0 0 0 0999 V2000 4.9629 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 -3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 -3.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 -2.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 -2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 -3.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9013 -3.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6030 -3.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5693 -2.4233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8381 -2.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8050 -1.2152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5030 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2354 -1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9330 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8983 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1609 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4696 0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5945 0.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5578 1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2540 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9845 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6801 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6439 2.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9062 3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2135 2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 -2.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 7 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 2 3 2 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 5 2 0 0 0 0 16 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 5 2 1 0 0 0 0 20 21 1 0 0 0 0 10 11 2 0 0 0 0 21 22 2 0 0 0 0 11 6 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 3 4 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 12 13 1 0 0 0 0 2 27 1 0 0 0 0 27 1 1 0 0 0 0 6 7 1 0 0 0 0 1 28 1 0 0 0 0 13 14 2 0 0 0 0 28 29 2 0 0 0 0 M END > 7.10237290870956 > 6.45967052520913 $$$$ 08180812492D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 1.1226 -9.8197 0.0000 N 0 0 0 0 0 0 0 0 0 1.8418 -9.4063 0.0000 C 0 0 0 0 0 0 0 0 0 1.8386 -8.5753 0.0000 N 0 0 0 0 0 0 0 0 0 1.1206 -8.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0.4096 -9.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0.4109 -8.5778 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3768 -8.3195 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8656 -8.9902 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3794 -9.6616 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7731 -7.5961 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5978 -7.5776 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9943 -6.8541 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8190 -6.8356 0.0000 N 0 0 3 0 0 0 0 0 0 -3.2191 -6.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0402 -6.0900 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4724 -6.7931 0.0000 C 0 0 3 0 0 0 0 0 0 -4.0773 -7.5183 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2500 -7.5406 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2971 -6.7715 0.0000 O 0 0 0 0 0 0 0 0 0 1.1173 -7.3416 0.0000 N 0 0 0 0 0 0 0 0 0 1.8301 -6.9264 0.0000 C 0 0 0 0 0 0 0 0 0 2.5439 -7.3395 0.0000 C 0 0 0 0 0 0 0 0 0 3.2562 -6.9249 0.0000 C 0 0 0 0 0 0 0 0 0 3.2534 -6.0991 0.0000 C 0 0 0 0 0 0 0 0 0 2.5323 -5.6896 0.0000 C 0 0 0 0 0 0 0 0 0 1.8230 -6.1066 0.0000 C 0 0 0 0 0 0 0 0 0 3.9656 -5.6830 0.0000 O 0 0 0 0 0 0 0 0 0 4.6822 -6.0918 0.0000 C 0 0 0 0 0 0 0 0 0 2.5263 -4.8648 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.6810 -6.9169 0.0000 C 0 0 0 0 0 0 0 0 0 5.3967 -7.3255 0.0000 C 0 0 0 0 0 0 0 0 0 6.1100 -6.9093 0.0000 C 0 0 0 0 0 0 0 0 0 6.1030 -6.0801 0.0000 N 0 0 0 0 0 0 0 0 0 5.3867 -5.6752 0.0000 C 0 0 0 0 0 0 0 0 0 6.8270 -7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 9 5 1 0 0 0 4 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 1 1 0 0 0 24 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 25 29 1 0 0 0 2 3 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 3 4 2 0 0 0 31 32 2 0 0 0 6 7 1 0 0 0 32 33 1 0 0 0 7 8 2 0 0 0 33 34 2 0 0 0 34 28 1 0 0 0 13 18 1 0 0 0 32 35 1 0 0 0 M END > 8.15490195998574 > 9 $$$$ SciTegic12111209592D 32 34 0 0 0 0 999 V2000 3.7667 -0.4542 0.0000 C 0 0 3.7667 -1.1667 0.0000 C 0 0 2.5292 -0.4542 0.0000 C 0 0 2.5292 -1.1667 0.0000 C 0 0 3.1500 -0.0958 0.0000 C 0 0 3.1500 -1.5292 0.0000 C 0 0 4.3792 -1.5292 0.0000 C 0 0 4.3792 -0.0958 0.0000 C 0 0 1.9167 -0.0958 0.0000 C 0 0 1.9167 -1.5292 0.0000 C 0 0 3.1500 0.6083 0.0000 O 0 0 3.1500 -2.2375 0.0000 O 0 0 4.9917 -0.4542 0.0000 C 0 0 4.9917 -1.1667 0.0000 C 0 0 1.3042 -0.4542 0.0000 C 0 0 1.3042 -1.1667 0.0000 C 0 0 4.3792 0.6083 0.0000 N 0 0 4.3792 -2.2375 0.0000 N 0 0 1.9167 0.6083 0.0000 O 0 0 1.9167 -2.2375 0.0000 O 0 0 6.2292 0.9625 0.0000 N 0 0 6.2292 -2.5917 0.0000 N 0 0 8.0750 -2.2375 0.0000 O 0 0 8.0750 0.6083 0.0000 O 0 0 4.9917 0.9625 0.0000 C 0 0 4.9917 -2.5917 0.0000 C 0 0 5.6125 -2.2375 0.0000 C 0 0 5.6125 0.6083 0.0000 C 0 0 6.8417 -2.2375 0.0000 C 0 0 6.8417 0.6083 0.0000 C 0 0 7.4625 -2.5917 0.0000 C 0 0 7.4625 0.9625 0.0000 C 0 0 2 1 2 0 3 5 1 0 4 3 2 0 5 1 1 0 6 2 1 0 7 2 1 0 8 1 1 0 9 3 1 0 10 4 1 0 11 5 2 0 12 6 2 0 13 8 2 0 14 13 1 0 15 9 2 0 16 15 1 0 17 8 1 0 18 7 1 0 19 9 1 0 20 10 1 0 21 28 1 0 22 27 1 0 23 31 1 0 24 32 1 0 25 17 1 0 26 18 1 0 27 26 1 0 28 25 1 0 29 22 1 0 30 21 1 0 31 29 1 0 32 30 1 0 4 6 1 0 14 7 2 0 16 10 2 0 M END > 5.26874171439487 > 5.69139290603168 $$$$ SciTegic01161211252D 39 43 0 0 0 0 999 V2000 3.0706 -15.8982 0.0000 C 0 0 3.7899 -15.4848 0.0000 N 0 0 3.7868 -14.6537 0.0000 N 0 0 3.0686 -14.2449 0.0000 C 0 0 2.3576 -15.4853 0.0000 C 0 0 2.3544 -14.6607 0.0000 C 0 0 1.5692 -14.4090 0.0000 C 0 0 1.0870 -15.0779 0.0000 C 0 0 1.5743 -15.7431 0.0000 N 0 0 1.3112 -13.6254 0.0000 C 0 0 0.2620 -15.0812 0.0000 C 0 0 -0.1532 -14.3684 0.0000 O 0 0 -0.1476 -15.7973 0.0000 N 0 0 3.0645 -13.4199 0.0000 N 0 0 -0.9726 -15.8005 0.0000 C 0 0 3.7770 -13.0038 0.0000 C 0 0 4.4924 -13.4157 0.0000 C 0 0 5.2043 -13.0003 0.0000 C 0 0 5.2007 -12.1744 0.0000 C 0 0 4.4792 -11.7657 0.0000 C 0 0 3.7702 -12.1833 0.0000 C 0 0 5.9206 -13.4098 0.0000 Cl 0 0 5.9126 -11.7575 0.0000 O 0 0 6.6296 -12.1655 0.0000 C 0 0 7.3415 -11.7486 0.0000 C 0 0 8.0575 -12.1582 0.0000 C 0 0 8.7690 -11.7419 0.0000 C 0 0 8.7643 -10.9160 0.0000 C 0 0 8.0422 -10.5081 0.0000 C 0 0 7.3337 -10.9268 0.0000 C 0 0 9.4858 -12.1502 0.0000 F 0 0 -1.3823 -16.5166 0.0000 C 0 0 -2.2073 -16.5199 0.0000 N 0 0 -2.6231 -15.8078 0.0000 C 0 0 -3.4445 -15.8091 0.0000 C 0 0 -3.8581 -16.5234 0.0000 N 0 0 -3.4439 -17.2380 0.0000 C 0 0 -2.6163 -17.2384 0.0000 C 0 0 -4.6831 -16.5235 0.0000 C 0 0 18 19 2 0 9 5 1 0 19 20 1 0 4 6 1 0 20 21 2 0 21 16 1 0 7 10 1 0 18 22 1 0 5 6 2 0 19 23 1 0 8 11 1 0 23 24 1 0 1 2 2 0 24 25 1 0 11 12 2 0 25 26 2 0 5 1 1 0 26 27 1 0 11 13 1 0 27 28 2 0 2 3 1 0 28 29 1 0 4 14 1 0 29 30 2 0 30 25 1 0 27 31 1 0 13 15 1 0 15 32 1 0 3 4 2 0 32 33 1 0 33 34 1 0 14 16 1 0 6 7 1 0 16 17 2 0 7 8 2 0 17 18 1 0 33 38 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 8 9 1 0 36 39 1 0 M END > 6.59006687666871 > 6.07417242537526 $$$$ SciTegic05161214222D 26 29 0 0 0 0 999 V2000 7.6736 -21.7583 0.0000 C 0 0 7.6724 -22.5857 0.0000 C 0 0 8.3872 -22.9985 0.0000 C 0 0 9.1037 -22.5852 0.0000 C 0 0 9.1008 -21.7547 0.0000 C 0 0 8.3854 -21.3455 0.0000 C 0 0 9.8152 -22.9992 0.0000 C 0 0 9.7875 -23.8241 0.0000 N 0 0 10.5632 -24.1048 0.0000 N 0 0 11.0700 -23.4538 0.0000 C 0 0 10.6073 -22.7707 0.0000 C 0 0 11.8935 -23.4794 0.0000 C 0 0 12.2816 -24.2087 0.0000 C 0 0 13.1053 -24.2363 0.0000 C 0 0 13.5420 -23.5353 0.0000 C 0 0 13.1490 -22.8051 0.0000 C 0 0 12.3265 -22.7811 0.0000 C 0 0 10.7873 -24.8990 0.0000 C 0 0 10.2806 -25.5500 0.0000 N 0 0 10.7432 -26.2331 0.0000 C 0 0 11.5358 -26.0043 0.0000 C 0 0 11.5630 -25.1797 0.0000 S 0 0 10.4624 -27.0089 0.0000 O 0 0 6.9590 -21.3460 0.0000 O 0 0 6.2446 -21.7586 0.0000 C 0 0 14.3666 -23.5615 0.0000 Br 0 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 24 25 1 0 6 1 1 0 15 26 1 0 M END > 5.89962945488244 > 5.56066730616974 $$$$ 11280715172D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 4.3875 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1125 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.9750 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -8.0375 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -4.3167 0.0000 O 0 0 0 0 0 0 0 0 0 3.6875 -6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 5.1125 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 -8.4500 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 4.4000 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -8.0375 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 -5.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0.8250 -5.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0.8292 -9.2750 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 7 2 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 11 1 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 10 2 2 0 0 0 11 6 1 0 0 0 12 5 2 0 0 0 13 8 1 0 0 0 14 9 2 0 0 0 15 2 1 0 0 0 16 11 2 0 0 0 17 14 1 0 0 0 18 5 1 0 0 0 19 8 1 0 0 0 20 14 1 0 0 0 12 16 1 0 0 0 17 13 2 0 0 0 M END > 5.69897000433602 > 6.22184874961636 $$$$ 11280715482D 1 1.00000 0.00000 0 32 36 0 0 0 999 V2000 1.9542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 -2.7042 0.0000 N 0 0 3 0 0 0 0 0 0 2.6667 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 0.8583 0.0000 N 0 0 3 0 0 0 0 0 0 1.1667 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6875 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 6.0750 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 1.1667 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 -1.8792 0.0000 N 0 0 0 0 0 0 0 0 0 2.6667 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 4.8042 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 -0.6417 0.0000 N 0 0 0 0 0 0 0 0 0 3.3792 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 5.8417 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 5.2917 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5500 -2.9917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3833 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4917 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0.1125 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7958 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 12 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 15 2 0 0 0 8 2 1 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 18 2 0 0 0 12 17 2 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 15 11 1 0 0 0 16 4 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 13 1 0 0 0 20 19 2 0 0 0 21 6 1 0 0 0 22 5 1 0 0 0 23 16 1 0 0 0 24 21 1 0 0 0 25 24 1 0 0 0 26 23 2 0 0 0 27 23 1 0 0 0 28 22 1 0 0 0 29 25 1 0 0 0 30 27 2 0 0 0 31 26 1 0 0 0 32 30 1 0 0 0 6 8 2 0 0 0 10 14 2 0 0 0 12 11 1 0 0 0 7 4 1 0 0 0 31 32 2 0 0 0 M END > 5.13076828026902 > 5.01322826573375 $$$$ 11280715422D 1 1.00000 0.00000 0 37 40 0 0 0 999 V2000 -3.9208 -0.7625 0.0000 S 0 0 3 0 0 0 0 0 0 -1.0625 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3458 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5000 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2083 -0.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0.3792 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7833 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3375 -2.0167 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7833 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3458 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5000 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0917 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.8125 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 1.8000 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6458 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9208 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9250 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0.3792 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0.3625 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 1.0750 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3625 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.3542 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 3.9792 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.1375 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9250 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9167 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 5.3750 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 3 2 1 0 0 0 4 6 1 0 0 0 5 10 2 0 0 0 6 1 1 0 0 0 7 3 2 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 12 1 0 0 0 11 3 1 0 0 0 12 4 2 0 0 0 13 7 1 0 0 0 14 13 3 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 17 1 1 0 0 0 18 1 2 0 0 0 19 1 2 0 0 0 20 9 2 0 0 0 21 11 1 0 0 0 22 24 1 0 0 0 23 22 1 0 0 0 24 27 2 0 0 0 25 17 2 0 0 0 26 15 1 0 0 0 27 21 1 0 0 0 28 23 1 0 0 0 29 12 1 0 0 0 30 28 1 0 0 0 31 29 1 0 0 0 32 30 1 0 0 0 33 30 2 0 0 0 34 31 1 0 0 0 35 32 2 0 0 0 36 33 1 0 0 0 37 36 2 0 0 0 5 2 1 0 0 0 20 7 1 0 0 0 22 15 2 0 0 0 37 35 1 0 0 0 M END > 7.34678748622466 > 7.21467016498923 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 4.5569 -10.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -11.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -11.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 -10.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 -10.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -11.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7002 -11.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 -11.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 -10.6853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 -10.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -11.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -11.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 -9.4531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4024 -9.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1145 -9.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8263 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8223 -8.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 -7.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3918 -8.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -7.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2885 -8.1219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6134 -6.9704 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4192 -6.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8358 -7.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -7.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0692 -6.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6475 -6.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8244 -6.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -11.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -11.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -11.9329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -11.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -11.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -12.7497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -13.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -12.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -13.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0935 -6.9739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -10.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 -9.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 21 24 1 0 0 0 0 23 22 1 0 0 0 0 22 20 1 0 0 0 0 17 20 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 23 24 2 0 0 0 0 5 6 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 3 6 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 6 7 1 0 0 0 0 12 29 1 0 0 0 0 10 13 1 0 0 0 0 29 30 1 0 0 0 0 1 2 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 13 14 1 0 0 0 0 7 8 2 0 0 0 0 14 15 2 0 0 0 0 5 4 2 0 0 0 0 15 16 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 8 9 1 0 0 0 0 34 37 1 0 0 0 0 16 17 2 0 0 0 0 4 1 1 0 0 0 0 18 38 1 0 0 0 0 17 18 1 0 0 0 0 1 39 1 0 0 0 0 9 10 2 0 0 0 0 39 40 1 0 0 0 0 M END > 6.36653154442041 > 6.52287874528034 $$$$ 11280715212D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 8.3750 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 7.6125 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 9.1417 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 8.3667 -6.0667 0.0000 N 0 0 0 0 0 0 0 0 0 8.3667 -3.4042 0.0000 N 0 0 0 0 0 0 0 0 0 3.7875 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 9.9042 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 10.6750 -3.8542 0.0000 N 0 0 0 0 0 0 0 0 0 4.5542 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 7.6042 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 6.8417 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 9.1417 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 5.3167 -4.3000 0.0000 N 0 0 0 0 0 0 0 0 0 6.0792 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 9.1375 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 9.9000 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 -5.6250 0.0000 O 0 0 0 0 0 0 0 0 0 6.8417 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 10.6625 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 6.0792 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 11.4292 -3.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2542 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 9.8917 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 9.1292 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 10.6625 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0.7292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 13 2 0 0 0 5 1 1 0 0 0 6 9 1 0 0 0 7 3 1 0 0 0 8 7 3 0 0 0 9 14 1 0 0 0 10 6 3 0 0 0 11 2 1 0 0 0 12 2 2 0 0 0 13 3 1 0 0 0 14 15 1 0 0 0 15 12 1 0 0 0 16 5 1 0 0 0 17 16 2 0 0 0 18 9 2 0 0 0 19 11 2 0 0 0 20 17 1 0 0 0 21 15 2 0 0 0 22 20 1 0 0 0 23 10 1 0 0 0 24 23 1 0 0 0 25 26 2 0 0 0 26 16 1 0 0 0 27 25 1 0 0 0 28 24 1 0 0 0 11 4 1 0 0 0 19 21 1 0 0 0 20 27 2 0 0 0 M END > 6.02 > 6.52287874528034 $$$$ 11280715352D 1 1.00000 0.00000 0 34 37 0 0 0 999 V2000 8.7917 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 8.0292 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 9.5625 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 3.4417 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 1.9167 -4.4375 0.0000 N 0 0 3 0 0 0 0 0 0 10.3292 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 11.0917 -4.4292 0.0000 N 0 0 0 0 0 0 0 0 0 4.9750 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 8.0292 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2667 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 9.5625 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7375 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 6.5042 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 9.5542 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 10.3167 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 4.9750 -6.2000 0.0000 O 0 0 0 0 0 0 0 0 0 1.2000 -3.9167 0.0000 C 0 0 3 0 0 0 0 0 0 2.6792 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2667 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 11.0792 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 6.5042 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 11.8500 -3.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6417 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0.7625 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.4250 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 10.3167 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 9.5542 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1917 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0.4792 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 11.0792 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 14 2 0 0 0 5 6 3 0 0 0 6 11 1 0 0 0 7 1 1 0 0 0 8 21 1 0 0 0 9 3 1 0 0 0 10 9 3 0 0 0 11 15 1 0 0 0 12 2 1 0 0 0 13 2 2 0 0 0 14 3 1 0 0 0 15 16 1 0 0 0 16 13 1 0 0 0 17 7 1 0 0 0 18 17 2 0 0 0 19 11 2 0 0 0 20 8 1 0 0 0 21 5 1 0 0 0 22 12 2 0 0 0 23 18 1 0 0 0 24 16 2 0 0 0 25 23 1 0 0 0 26 8 1 0 0 0 27 26 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 30 17 1 0 0 0 31 20 1 0 0 0 32 20 1 0 0 0 33 29 1 0 0 0 34 28 1 0 0 0 12 4 1 0 0 0 22 24 1 0 0 0 23 33 2 0 0 0 32 27 1 0 0 0 M END > 6.82390874094432 > 5.91364016932525 $$$$ SciTegic04151115542D 45 50 0 0 0 0 999 V2000 -1.0014 -13.8875 0.0000 C 0 0 -1.0026 -14.7148 0.0000 C 0 0 -0.2878 -15.1277 0.0000 C 0 0 -0.2896 -13.4747 0.0000 C 0 0 0.4258 -13.8838 0.0000 C 0 0 0.4266 -14.7107 0.0000 C 0 0 1.1419 -15.1216 0.0000 N 0 0 1.8569 -14.7069 0.0000 C 0 0 1.8521 -13.8769 0.0000 N 0 0 1.1362 -13.4697 0.0000 C 0 0 1.1319 -12.6447 0.0000 N 0 0 1.8441 -12.2284 0.0000 C 0 0 2.5562 -12.6405 0.0000 C 0 0 3.2680 -12.2249 0.0000 C 0 0 3.2640 -11.3991 0.0000 C 0 0 2.5424 -10.9905 0.0000 C 0 0 1.8335 -11.4085 0.0000 C 0 0 3.9844 -12.6340 0.0000 Cl 0 0 3.9757 -10.9818 0.0000 O 0 0 4.6929 -11.3896 0.0000 C 0 0 5.4047 -10.9724 0.0000 C 0 0 6.1199 -11.3827 0.0000 C 0 0 6.8311 -10.9662 0.0000 C 0 0 6.8261 -10.1403 0.0000 C 0 0 6.1038 -9.7328 0.0000 C 0 0 5.3956 -10.1517 0.0000 C 0 0 7.5481 -11.3743 0.0000 F 0 0 -1.7139 -13.4753 0.0000 C 0 0 -1.7128 -12.6492 0.0000 C 0 0 -2.4265 -12.2369 0.0000 C 0 0 -3.1418 -12.6497 0.0000 C 0 0 -3.1390 -13.4789 0.0000 C 0 0 -2.4247 -13.8874 0.0000 C 0 0 -3.8519 -13.8941 0.0000 C 0 0 -4.5679 -13.4843 0.0000 C 0 0 -5.2808 -13.8995 0.0000 C 0 0 -5.9969 -13.4897 0.0000 O 0 0 -5.2777 -14.7245 0.0000 N 0 0 -5.9906 -15.1397 0.0000 C 0 0 -6.7045 -14.7271 0.0000 C 0 0 -7.4171 -15.1416 0.0000 C 0 0 -7.4198 -15.9675 0.0000 C 0 0 -6.6991 -16.3771 0.0000 C 0 0 -5.9831 -15.9603 0.0000 C 0 0 -5.2651 -16.3667 0.0000 N 0 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 12 13 2 0 3 6 2 0 28 29 2 0 13 14 1 0 29 30 1 0 6 7 1 0 30 31 2 0 14 15 2 0 31 32 1 0 1 2 2 0 32 33 2 0 33 28 1 0 1 28 1 0 15 16 1 0 32 34 1 0 7 8 2 0 34 35 2 0 16 17 2 0 35 36 1 0 17 12 1 0 36 37 2 0 5 4 2 0 36 38 1 0 14 18 1 0 38 39 1 0 8 9 1 0 39 40 2 0 15 19 1 0 40 41 1 0 4 1 1 0 41 42 2 0 19 20 1 0 42 43 1 0 9 10 2 0 43 44 2 0 44 39 1 0 20 21 1 0 44 45 1 0 M END > 7.30980391997149 > 7.85387196432176 $$$$ CDK 6/4/10,11:41 40 45 0 0 0 0 0 0 0 0999 V2000 -1.0264 -8.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -9.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -7.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -8.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -8.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 -9.2419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -8.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -7.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -7.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -9.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 -8.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -7.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -6.7627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -6.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -6.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -6.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -5.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -5.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -5.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -5.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -4.2778 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -4.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -4.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0852 -4.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 -4.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 -3.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 -3.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -8.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -7.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 -8.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 -7.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -6.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3006 -6.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -6.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0207 -7.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 -8.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7284 -6.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -5.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23 21 1 0 0 0 0 18 21 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 1 13 1 0 0 0 0 26 27 2 0 0 0 0 3 6 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 6 7 1 0 0 0 0 10 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 5 4 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 13 30 1 0 0 0 0 4 1 1 0 0 0 0 30 31 1 0 0 0 0 18 19 1 0 0 0 0 31 32 1 0 0 0 0 9 10 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 21 22 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 22 25 1 0 0 0 0 36 39 1 0 0 0 0 24 23 1 0 0 0 0 20 40 1 0 0 0 0 M END > 6.63827216398241 > 5.63827216398241 $$$$ SciTegic12111210002D 34 37 0 0 0 0 999 V2000 -0.2652 -5.7161 0.0000 C 0 0 -0.9797 -6.1286 0.0000 C 0 0 -0.9797 -6.9536 0.0000 C 0 0 -0.2652 -7.3661 0.0000 C 0 0 0.4493 -6.9536 0.0000 C 0 0 0.4493 -6.1286 0.0000 C 0 0 1.1638 -7.3661 0.0000 C 0 0 1.8783 -6.9535 0.0000 N 0 0 1.8783 -6.1285 0.0000 C 0 0 1.1638 -5.7160 0.0000 N 0 0 1.1638 -8.1911 0.0000 N 0 0 1.8783 -8.6035 0.0000 C 0 0 1.8783 -9.4286 0.0000 C 0 0 2.5928 -9.8410 0.0000 C 0 0 3.3073 -9.4285 0.0000 C 0 0 3.3073 -8.6035 0.0000 C 0 0 2.5928 -8.1910 0.0000 C 0 0 4.0217 -8.1910 0.0000 Cl 0 0 4.0217 -9.8410 0.0000 F 0 0 -1.6941 -7.3661 0.0000 N 0 0 -1.6941 -8.1911 0.0000 C 0 0 -2.4086 -8.6036 0.0000 C 0 0 -0.9797 -8.6036 0.0000 O 0 0 -3.1231 -8.1911 0.0000 C 0 0 -3.8376 -8.6036 0.0000 C 0 0 -4.5520 -8.1911 0.0000 N 0 0 -5.2665 -8.6036 0.0000 C 0 0 -4.5520 -7.3661 0.0000 C 0 0 -1.6941 -5.7161 0.0000 O 0 0 -2.4086 -6.1286 0.0000 C 0 0 2 0 0 0 -3.1623 -5.7930 0.0000 C 0 0 -3.7143 -6.4061 0.0000 O 0 0 -3.3018 -7.1206 0.0000 C 0 0 -2.4949 -6.9490 0.0000 C 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 7 1 0 5 6 1 0 6 10 1 0 7 8 2 0 8 9 1 0 9 10 2 0 7 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 15 19 1 0 3 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 22 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 2 29 1 0 30 29 1 1 30 31 1 0 30 34 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > 8.22184874961636 > 8.69897000433602 $$$$ 11280715422D 1 1.00000 0.00000 0 44 47 0 0 0 999 V2000 0.1167 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5208 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1583 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7625 -1.6375 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5208 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8000 -0.1667 0.0000 N 0 0 0 0 0 0 0 0 0 2.0375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1583 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4375 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0000 -0.5375 0.0000 N 0 0 3 0 0 0 0 0 0 2.0292 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 1.3917 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0750 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7208 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4375 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 2.0167 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6333 -0.1667 0.0000 C 0 0 3 0 0 0 0 0 0 -5.0000 -1.2667 0.0000 C 0 0 3 0 0 0 0 0 0 3.3125 0.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3875 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3583 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 4.6167 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6333 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2625 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6333 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3625 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 4.7542 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4375 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 5.8542 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.4542 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 6.0042 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 19 2 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 25 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 14 2 0 0 0 25 29 2 0 0 0 26 16 1 0 0 0 27 16 1 0 0 0 28 15 1 0 0 0 29 19 1 0 0 0 30 23 1 0 0 0 31 22 1 0 0 0 32 12 1 0 0 0 33 30 1 0 0 0 34 26 1 0 0 0 35 26 1 0 0 0 36 27 1 0 0 0 37 27 1 0 0 0 38 32 1 0 0 0 39 33 2 0 0 0 40 33 1 0 0 0 41 38 1 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 43 1 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 20 15 2 0 0 0 44 42 2 0 0 0 M END > 7.52287874528034 > 7.55284196865778 $$$$ CDK 9/16/09,9:49 29 32 0 0 0 0 0 0 0 0999 V2000 9.6456 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0658 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0671 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3567 -0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3502 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6389 -1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0215 -2.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3512 -3.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2151 -2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9660 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2760 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 -0.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7828 -0.7510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4975 -1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4919 -1.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2057 -2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9224 -1.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9208 -1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2064 -0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6350 -0.7476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2039 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9178 0.4888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9152 1.3146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6291 1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 28 29 1 0 0 0 0 M END > 7.92081875395237 > 7.07572071393812 $$$$ 11280715482D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 0.4250 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0.4250 -3.2500 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3625 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3625 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.3083 0.0000 N 0 0 3 0 0 0 0 0 0 4.5417 -0.3542 0.0000 N 0 0 0 0 0 0 0 0 0 1.8542 -2.4167 0.0000 N 0 0 0 0 0 0 0 0 0 1.1375 -3.6625 0.0000 N 0 0 0 0 0 0 0 0 0 3.2750 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6750 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 1.8542 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 4.3125 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5625 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 1.8500 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0875 -2.1167 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6208 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0875 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 5.1167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9125 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.3667 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4208 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3250 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 6.1667 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 6.4750 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 6.7292 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 12 1 0 0 0 8 16 2 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 19 2 0 0 0 12 18 2 0 0 0 13 2 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 11 1 0 0 0 17 7 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 14 1 0 0 0 21 13 2 0 0 0 22 4 1 0 0 0 23 20 2 0 0 0 24 13 1 0 0 0 25 17 1 0 0 0 26 24 1 0 0 0 27 25 2 0 0 0 28 25 1 0 0 0 29 22 1 0 0 0 30 26 1 0 0 0 31 28 2 0 0 0 32 27 1 0 0 0 33 31 1 0 0 0 2 6 2 0 0 0 10 15 2 0 0 0 12 11 1 0 0 0 8 7 1 0 0 0 32 33 2 0 0 0 M END > 6.92081875395237 > 6.74472749489669 $$$$ 11280715352D 1 1.00000 0.00000 0 41 45 0 0 0 999 V2000 -3.0458 -2.2917 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1333 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9750 -3.2250 0.0000 S 0 0 3 0 0 0 0 0 0 -2.2750 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5708 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 7.0042 0.0708 0.0000 C 0 0 3 0 0 0 0 0 0 -0.8458 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1208 -0.9625 0.0000 S 0 0 0 0 0 0 0 0 0 1.2917 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3250 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5625 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 6.2917 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1333 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6000 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -3.6417 0.0000 N 0 0 0 0 0 0 0 0 0 1.2917 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3542 -3.9667 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2333 -3.6042 0.0000 O 0 0 0 0 0 0 0 0 0 5.5750 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3958 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5625 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 7.6542 -0.3125 0.0000 F 0 0 0 0 0 0 0 0 0 7.1417 -0.7792 0.0000 F 0 0 0 0 0 0 0 0 0 7.8167 0.3708 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8458 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7708 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7167 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 3 2 1 0 0 0 4 16 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 14 1 0 0 0 8 12 1 0 0 0 9 6 1 0 0 0 10 3 2 0 0 0 11 5 2 0 0 0 12 5 1 0 0 0 13 3 1 0 0 0 14 21 2 0 0 0 15 27 2 0 0 0 16 30 1 0 0 0 17 15 1 0 0 0 18 17 2 0 0 0 19 4 2 0 0 0 20 4 2 0 0 0 21 32 1 0 0 0 22 6 1 0 0 0 23 12 2 0 0 0 24 7 1 0 0 0 25 7 1 0 0 0 26 7 1 0 0 0 27 23 1 0 0 0 28 13 1 0 0 0 29 31 1 0 0 0 30 22 1 0 0 0 31 38 2 0 0 0 32 34 1 0 0 0 33 4 1 0 0 0 34 29 1 0 0 0 35 28 1 0 0 0 36 28 2 0 0 0 37 35 2 0 0 0 38 36 1 0 0 0 39 40 2 0 0 0 40 41 1 0 0 0 41 32 2 0 0 0 9 11 1 0 0 0 2 15 1 0 0 0 10 18 1 0 0 0 31 37 1 0 0 0 39 14 1 0 0 0 M END > 6.49485002168009 > 6.49485002168009 $$$$ 11280715542D 1 1.00000 0.00000 0 46 51 0 0 0 999 V2000 1.0545 -10.7936 0.0000 C 0 0 0 0 0 0 0 0 0 3.9041 -11.4858 0.0000 C 0 0 0 0 0 0 0 0 0 3.9031 -12.3131 0.0000 C 0 0 0 0 0 0 0 0 0 4.6174 -12.7259 0.0000 C 0 0 0 0 0 0 0 0 0 4.6157 -11.0731 0.0000 C 0 0 0 0 0 0 0 0 0 5.3305 -11.4825 0.0000 C 0 0 0 0 0 0 0 0 0 5.3311 -12.3090 0.0000 C 0 0 0 0 0 0 0 0 0 6.0460 -12.7199 0.0000 N 0 0 0 0 0 0 0 0 0 6.7608 -12.3055 0.0000 C 0 0 0 0 0 0 0 0 0 6.7562 -11.4759 0.0000 N 0 0 0 0 0 0 0 0 0 6.0407 -11.0686 0.0000 C 0 0 0 0 0 0 0 0 0 6.0365 -10.2437 0.0000 N 0 0 0 0 0 0 0 0 0 6.7489 -9.8275 0.0000 C 0 0 0 0 0 0 0 0 0 7.4626 -10.2364 0.0000 C 0 0 0 0 0 0 0 0 0 8.1745 -9.8210 0.0000 C 0 0 0 0 0 0 0 0 0 8.1707 -8.9950 0.0000 C 0 0 0 0 0 0 0 0 0 7.4491 -8.5864 0.0000 C 0 0 0 0 0 0 0 0 0 6.7403 -9.0042 0.0000 C 0 0 0 0 0 0 0 0 0 8.8826 -8.5780 0.0000 O 0 0 0 0 0 0 0 0 0 9.5997 -8.9859 0.0000 C 0 0 0 0 0 0 0 0 0 10.3115 -8.5689 0.0000 C 0 0 0 0 0 0 0 0 0 11.0263 -8.9794 0.0000 C 0 0 0 0 0 0 0 0 0 11.7376 -8.5630 0.0000 C 0 0 0 0 0 0 0 0 0 11.7328 -7.7372 0.0000 C 0 0 0 0 0 0 0 0 0 11.0106 -7.3294 0.0000 C 0 0 0 0 0 0 0 0 0 10.3023 -7.7481 0.0000 C 0 0 0 0 0 0 0 0 0 3.1895 -11.0736 0.0000 C 0 0 0 0 0 0 0 0 0 3.1026 -10.2533 0.0000 C 0 0 0 0 0 0 0 0 0 2.2956 -10.0821 0.0000 C 0 0 0 0 0 0 0 0 0 1.8833 -10.7968 0.0000 C 0 0 0 0 0 0 0 0 0 2.4357 -11.4095 0.0000 O 0 0 0 0 0 0 0 0 0 8.8908 -10.2302 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.1480 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5230 -9.2953 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3485 -9.2603 0.0000 S 0 0 3 0 0 0 0 0 0 -1.3860 -10.0828 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3138 -8.4311 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1758 -9.2209 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5527 -8.4844 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3793 -8.4446 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8280 -9.1418 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4442 -9.8806 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6188 -9.9168 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5937 -10.7160 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2153 -11.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0.6089 -11.4879 0.0000 N 0 0 0 0 0 0 0 0 0 11 6 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 11 12 1 0 0 0 24 25 1 0 0 0 3 4 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 13 1 0 0 0 2 27 1 0 0 0 27 28 2 0 0 0 6 7 1 0 0 0 13 14 2 0 0 0 4 7 1 0 0 0 14 15 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 27 1 0 0 0 30 1 1 0 0 0 7 8 2 0 0 0 15 32 1 0 0 0 15 16 2 0 0 0 2 3 1 0 0 0 33 34 1 0 0 0 16 17 1 0 0 0 34 35 1 0 0 0 8 9 1 0 0 0 35 36 2 0 0 0 17 18 2 0 0 0 35 37 2 0 0 0 18 13 1 0 0 0 35 38 1 0 0 0 6 5 1 0 0 0 38 39 2 0 0 0 16 19 1 0 0 0 39 40 1 0 0 0 9 10 2 0 0 0 40 41 2 0 0 0 19 20 1 0 0 0 41 42 1 0 0 0 5 2 2 0 0 0 42 43 2 0 0 0 43 38 1 0 0 0 20 21 1 0 0 0 33 44 1 0 0 0 10 11 1 0 0 0 44 45 1 0 0 0 21 22 2 0 0 0 45 46 1 0 0 0 46 1 1 0 0 0 M END > 7.30102999566398 > 7.42021640338319 $$$$ 05080814032D 1 1.00000 0.00000 0 35 40 0 0 0 999 V2000 11.2583 -7.4208 0.0000 N 0 0 0 0 0 0 0 0 0 11.9753 -7.0072 0.0000 C 0 0 0 0 0 0 0 0 0 11.9724 -6.1760 0.0000 N 0 0 0 0 0 0 0 0 0 11.2565 -5.7666 0.0000 C 0 0 0 0 0 0 0 0 0 10.5429 -7.0076 0.0000 N 0 0 3 0 0 0 0 0 0 10.5441 -6.1827 0.0000 C 0 0 0 0 0 0 0 0 0 9.7599 -5.9266 0.0000 C 0 0 0 0 0 0 0 0 0 9.2740 -6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 9.7579 -7.2613 0.0000 C 0 0 0 0 0 0 0 0 0 11.2527 -4.9410 0.0000 N 0 0 0 0 0 0 0 0 0 11.9658 -4.5248 0.0000 C 0 0 0 0 0 0 0 0 0 12.6805 -4.9393 0.0000 C 0 0 0 0 0 0 0 0 0 12.6678 -3.2880 0.0000 C 0 0 0 0 0 0 0 0 0 11.9582 -3.7057 0.0000 C 0 0 0 0 0 0 0 0 0 13.3898 -3.6973 0.0000 C 0 0 0 0 0 0 0 0 0 13.3926 -4.5196 0.0000 C 0 0 0 0 0 0 0 0 0 14.1755 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 14.6567 -4.1042 0.0000 N 0 0 0 0 0 0 0 0 0 14.1710 -3.4406 0.0000 N 0 0 3 0 0 0 0 0 0 14.4235 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 15.2305 -2.4801 0.0000 C 0 0 0 0 0 0 0 0 0 15.7799 -3.0936 0.0000 C 0 0 0 0 0 0 0 0 0 16.5862 -2.9196 0.0000 N 0 0 0 0 0 0 0 0 0 16.8393 -2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 16.2800 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 15.4757 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 9.5060 -5.1410 0.0000 C 0 0 0 0 0 0 0 0 0 8.6987 -4.9681 0.0000 N 0 0 3 0 0 0 0 0 0 8.4474 -4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 7.6440 -4.0086 0.0000 C 0 0 0 0 0 0 0 0 0 7.0872 -4.6187 0.0000 C 0 0 3 0 0 0 0 0 0 7.3396 -5.4058 0.0000 C 0 0 0 0 0 0 0 0 0 8.1487 -5.5828 0.0000 C 0 0 0 0 0 0 0 0 0 6.2806 -4.4428 0.0000 N 0 0 0 0 0 0 0 0 0 16.5297 -0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 7 27 1 0 0 0 5 1 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 15 13 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 31 34 1 0 0 0 3 4 2 0 0 0 25 35 1 0 0 0 M END > 7.72124639904717 > 7.88605664769316 $$$$ 11280715222D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 1.9167 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9375 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9375 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -1.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0.4917 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0.4917 -2.1917 0.0000 S 0 0 0 0 0 0 0 0 0 1.2042 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 3.3500 0.2958 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2208 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6583 -0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6500 0.6958 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2208 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9250 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 1.2125 -5.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2 10 2 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 8 3 1 0 0 0 9 5 3 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 2 1 0 0 0 13 16 2 0 0 0 14 4 2 0 0 0 15 12 1 0 0 0 16 18 1 0 0 0 17 20 2 0 0 0 18 15 1 0 0 0 19 4 1 0 0 0 20 23 1 0 0 0 21 6 1 0 0 0 22 7 1 0 0 0 23 18 2 0 0 0 24 13 1 0 0 0 25 17 1 0 0 0 26 22 1 0 0 0 27 24 2 0 0 0 28 25 2 0 0 0 6 2 1 0 0 0 17 13 1 0 0 0 28 27 1 0 0 0 M END > 5.76955107862173 > 5.33724216831843 $$$$ CDK 9/16/09,9:58 37 40 0 0 0 0 0 0 0 0999 V2000 0.0626 -9.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 -9.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -9.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 -9.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -9.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -9.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 -9.4253 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -9.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 -10.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6358 -8.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -10.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -11.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 -11.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -10.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 -10.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -11.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -11.7947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -11.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 -10.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -10.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -9.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -8.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -9.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -8.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -7.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 -8.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 -7.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 -6.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -6.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0886 -6.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7843 -6.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7482 -5.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0104 -5.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -10.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -8.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 7 10 2 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 5 6 1 0 0 0 0 21 22 1 0 0 0 0 11 12 2 0 0 0 0 22 23 2 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 12 13 1 0 0 0 0 24 25 2 0 0 0 0 13 16 2 0 0 0 0 25 26 1 0 0 0 0 6 7 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 15 14 2 0 0 0 0 25 28 1 0 0 0 0 14 11 1 0 0 0 0 28 29 1 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 7 8 1 0 0 0 0 30 31 2 0 0 0 0 15 16 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 16 17 1 0 0 0 0 33 34 1 0 0 0 0 7 9 2 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 17 18 2 0 0 0 0 11 36 1 0 0 0 0 36 1 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 M END > 6.08092190762393 > 5.75006824336581 $$$$ 11280715502D 1 1.00000 0.00000 0 32 34 0 0 0 999 V2000 -1.4389 -13.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4401 -14.2523 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7253 -14.6652 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7271 -13.0122 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0117 -13.4213 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0109 -14.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0.7044 -14.6591 0.0000 N 0 0 0 0 0 0 0 0 0 1.4194 -14.2444 0.0000 C 0 0 0 0 0 0 0 0 0 1.4146 -13.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0.6987 -13.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.6944 -12.1822 0.0000 N 0 0 0 0 0 0 0 0 0 1.4066 -11.7659 0.0000 C 0 0 0 0 0 0 0 0 0 2.1223 -12.1801 0.0000 C 0 0 0 0 0 0 0 0 0 2.8341 -11.7645 0.0000 C 0 0 0 0 0 0 0 0 0 2.8301 -10.9386 0.0000 C 0 0 0 0 0 0 0 0 0 2.1085 -10.5301 0.0000 C 0 0 0 0 0 0 0 0 0 1.3996 -10.9481 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1535 -13.0126 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8679 -13.4253 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5824 -13.0130 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8677 -14.2503 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3000 -12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1012 -9.7051 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.5419 -10.5214 0.0000 F 0 0 0 0 0 0 0 0 0 -5.0150 -12.1885 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0162 -11.3635 0.0000 N 0 0 3 0 0 0 0 0 0 -5.7312 -10.9520 0.0000 C 0 0 3 0 0 0 0 0 0 -5.7323 -10.1270 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4451 -11.3654 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3023 -10.9500 0.0000 C 0 0 3 0 0 0 0 0 0 -3.5872 -11.3615 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3034 -10.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 3 6 2 0 0 0 27 29 1 0 0 0 13 14 2 0 0 0 26 30 1 0 0 0 6 7 1 0 0 0 30 31 1 0 0 0 14 15 1 0 0 0 30 32 1 0 0 0 M END > 8.3767507096021 > 8.55284196865778 $$$$ SciTegic03161210572D 37 41 0 0 0 0 999 V2000 18.1838 -16.8881 0.0000 C 0 0 18.5936 -17.6068 0.0000 C 0 0 19.4191 -17.6103 0.0000 C 0 0 19.8357 -16.8957 0.0000 C 0 0 19.4209 -16.1762 0.0000 C 0 0 18.5967 -16.1763 0.0000 C 0 0 19.8285 -18.3265 0.0000 Cl 0 0 20.6607 -16.8977 0.0000 O 0 0 21.0750 -16.1843 0.0000 C 0 0 21.9000 -16.1863 0.0000 C 0 0 17.3588 -16.8850 0.0000 N 0 0 16.9436 -17.5979 0.0000 C 0 0 16.1196 -17.5901 0.0000 C 0 0 15.7045 -18.3021 0.0000 C 0 0 16.1144 -19.0191 0.0000 N 0 0 16.9436 -19.0196 0.0000 C 0 0 17.3550 -18.3069 0.0000 N 0 0 22.3074 -16.9015 0.0000 C 0 0 23.1316 -16.9038 0.0000 C 0 0 23.5467 -16.1898 0.0000 C 0 0 23.1315 -15.4720 0.0000 C 0 0 22.3086 -15.4732 0.0000 C 0 0 14.8795 -18.2986 0.0000 C 0 0 23.5421 -17.6195 0.0000 F 0 0 15.7120 -16.8728 0.0000 C 0 0 14.8870 -16.8671 0.0000 C 0 0 14.4794 -16.1499 0.0000 C 0 0 14.8979 -15.4423 0.0000 C 0 0 14.4910 -14.7255 0.0000 C 0 0 13.6651 -14.7194 0.0000 C 0 0 13.2479 -15.4361 0.0000 C 0 0 13.6572 -16.1499 0.0000 C 0 0 13.2566 -14.0027 0.0000 C 0 0 12.4316 -13.9981 0.0000 N 0 0 12.0151 -14.7103 0.0000 C 0 0 11.3020 -15.1194 0.0000 C 0 0 12.0142 -15.5358 0.0000 C 0 0 10 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 19 24 1 0 11 12 1 0 13 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 1 2 2 0 27 28 2 0 13 14 1 0 28 29 1 0 3 7 1 0 29 30 2 0 14 15 2 0 30 31 1 0 3 4 2 0 31 32 2 0 32 27 1 0 15 16 1 0 30 33 1 0 4 8 1 0 33 34 1 0 16 17 2 0 34 35 1 0 36 35 1 0 37 36 1 0 35 37 1 0 17 12 1 0 M END > 7.0087739243075 > 7.06550154875643 $$$$ 11280715052D 1 1.00000 0.00000 0 36 39 0 0 0 999 V2000 0.7250 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0625 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0625 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7250 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2125 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7750 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9750 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 3.0875 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2.3375 -2.2917 0.0000 N 0 0 0 0 0 0 0 0 0 3.0000 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7750 -4.1417 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4875 -2.9042 0.0000 N 0 0 0 0 0 0 0 0 0 3.8000 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7750 -1.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0.6500 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0625 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4875 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0625 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 -3.5542 0.0000 O 0 0 0 0 0 0 0 0 0 1.3750 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 3.8000 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 4.5125 -1.9542 0.0000 N 0 0 0 0 0 0 0 0 0 1.3750 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0.6500 0.8208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.6625 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 0.3000 0.0000 F 0 0 0 0 0 0 0 0 0 5.9500 -3.6042 0.0000 N 0 0 3 0 0 0 0 0 0 5.2375 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 5.2375 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 6.0375 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 6.7000 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 5.3750 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 6.7792 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 8 1 0 0 0 8 1 2 0 0 0 9 10 1 0 0 0 10 7 1 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 13 3 2 0 0 0 14 6 1 0 0 0 15 9 1 0 0 0 16 6 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 14 2 0 0 0 20 16 1 0 0 0 21 5 2 0 0 0 22 25 2 0 0 0 23 15 2 0 0 0 24 15 1 0 0 0 25 27 1 0 0 0 26 17 1 0 0 0 27 20 2 0 0 0 28 22 1 0 0 0 29 32 1 0 0 0 30 24 1 0 0 0 31 12 1 0 0 0 32 30 1 0 0 0 33 29 1 0 0 0 34 29 1 0 0 0 35 33 1 0 0 0 36 34 1 0 0 0 4 3 1 0 0 0 11 9 2 0 0 0 19 13 1 0 0 0 22 17 1 0 0 0 M END > 8.92081875395237 > 6.69897000433602 $$$$ 11280715192D 1 1.00000 0.00000 0 30 32 0 0 0 999 V2000 0.8667 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 -5.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0.1542 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 -3.5042 0.0000 N 0 0 0 0 0 0 0 0 0 3.0042 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 -3.9042 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5583 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5583 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2875 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2.9875 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2750 -5.9917 0.0000 O 0 0 0 0 0 0 0 0 0 2.9792 -1.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7125 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4208 -4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4208 -5.5792 0.0000 O 0 0 0 0 0 0 0 0 0 3.0000 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9875 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9875 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7000 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7083 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1333 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1333 -5.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 11 1 0 0 0 18 12 1 0 0 0 19 16 1 0 0 0 20 23 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 14 2 0 0 0 24 20 2 0 0 0 25 18 1 0 0 0 26 17 1 0 0 0 27 26 1 0 0 0 28 25 1 0 0 0 29 21 1 0 0 0 30 22 1 0 0 0 12 7 1 0 0 0 4 13 1 0 0 0 24 16 1 0 0 0 M END > 5.96 > 5.95860731484178 $$$$ 11280715222D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 0.8917 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1958 -2.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0.1292 -2.9625 0.0000 S 0 0 0 0 0 0 0 0 0 -1.2500 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9458 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1208 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5333 -1.6542 0.0000 S 0 0 0 0 0 0 0 0 0 -0.5333 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2500 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2500 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 2.3167 0.8375 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6833 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6750 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3583 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0.2917 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6750 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1125 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9458 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 16 2 0 0 0 6 1 2 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 11 2 0 0 0 10 3 1 0 0 0 11 17 1 0 0 0 12 6 1 0 0 0 13 4 1 0 0 0 14 8 3 0 0 0 15 18 1 0 0 0 16 12 1 0 0 0 17 12 2 0 0 0 18 5 1 0 0 0 19 7 2 0 0 0 20 7 1 0 0 0 21 9 1 0 0 0 22 11 1 0 0 0 23 10 1 0 0 0 24 13 1 0 0 0 25 22 1 0 0 0 26 24 2 0 0 0 27 23 2 0 0 0 5 9 1 0 0 0 10 13 2 0 0 0 26 27 1 0 0 0 M END > 6.45593195564972 > 6.46 $$$$ SciTegic01161211253D 32 34 0 0 0 0 999 V2000 12.7986 -0.2208 0.0000 C 0 0 12.7974 -1.0482 0.0000 C 0 0 13.5122 -1.4610 0.0000 C 0 0 13.5104 0.1920 0.0000 C 0 0 14.2258 -0.2172 0.0000 C 0 0 14.2266 -1.0440 0.0000 C 0 0 14.9419 -1.4550 0.0000 N 0 0 15.6569 -1.0402 0.0000 C 0 0 15.6521 -0.2102 0.0000 N 0 0 14.9362 0.1970 0.0000 C 0 0 12.0840 0.1915 0.0000 O 0 0 14.9319 1.0220 0.0000 N 0 0 12.0826 -1.4601 0.0000 O 0 0 11.3685 -1.0470 0.0000 C 0 0 15.6441 1.4383 0.0000 C 0 0 16.3562 1.0261 0.0000 C 0 0 17.0680 1.4417 0.0000 C 0 0 17.0640 2.2676 0.0000 C 0 0 16.3424 2.6761 0.0000 C 0 0 15.6335 2.2582 0.0000 C 0 0 10.6537 -1.4590 0.0000 C 0 0 9.9395 -1.0459 0.0000 C 0 0 9.2247 -1.4578 0.0000 C 0 0 8.5106 -1.0448 0.0000 C 0 0 7.7958 -1.4567 0.0000 C 0 0 12.0838 1.0165 0.0000 C 0 0 7.0816 -1.0436 0.0000 C 0 0 6.3668 -1.4556 0.0000 N 0 0 7.0823 -0.2186 0.0000 O 0 0 5.6527 -1.0425 0.0000 O 0 0 17.7844 1.0327 0.0000 C 0 0 18.4958 0.6208 0.0000 C 0 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 14 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 23 24 1 0 2 3 1 0 24 25 1 0 10 12 1 0 11 26 1 0 5 6 1 0 25 27 1 0 2 13 1 0 27 28 1 0 3 6 2 0 27 29 2 0 13 14 1 0 28 30 1 0 6 7 1 0 17 31 1 0 12 15 1 0 31 32 3 0 M END > 8.08618614761628 > 7.28735029837279 $$$$ 11280715132D 1 1.00000 0.00000 0 29 31 0 0 0 999 V2000 -0.5000 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0.0167 -1.5542 0.0000 N 0 0 0 0 0 0 0 0 0 -3.6208 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1458 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5083 -0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1000 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5375 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4958 -2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5833 -1.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0.0167 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0583 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0.0125 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1000 -2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5375 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2292 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7417 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0500 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1833 -0.9542 0.0000 N 0 0 3 0 0 0 0 0 0 -2.0583 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 -0.6542 0.0000 Br 0 0 0 0 0 0 0 0 0 -5.7083 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0.0042 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 1.0417 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1875 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 1 0 0 0 5 4 3 0 0 0 6 1 1 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 14 6 1 0 0 0 15 14 2 0 0 0 16 7 2 0 0 0 17 8 2 0 0 0 18 25 1 0 0 0 19 18 2 0 0 0 20 15 1 0 0 0 21 23 1 0 0 0 22 13 2 0 0 0 23 5 1 0 0 0 24 20 1 0 0 0 25 21 1 0 0 0 26 27 2 0 0 0 27 14 1 0 0 0 28 26 1 0 0 0 29 21 1 0 0 0 10 8 1 0 0 0 22 17 1 0 0 0 28 20 2 0 0 0 M END > 7.14874165128093 > 7.07058107428571 $$$$ 11280715472D 1 1.00000 0.00000 0 32 36 0 0 0 999 V2000 2.7667 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 -4.7000 0.0000 N 0 0 3 0 0 0 0 0 0 3.4792 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 6.4042 -1.1417 0.0000 N 0 0 3 0 0 0 0 0 0 1.9792 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.8875 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 4.1917 -3.8750 0.0000 N 0 0 0 0 0 0 0 0 0 3.4792 -5.1125 0.0000 N 0 0 0 0 0 0 0 0 0 5.6167 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6167 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 4.1917 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 6.4042 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0.6750 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.2625 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 6.6542 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -5.7042 0.0000 O 0 0 0 0 0 0 0 0 0 4.1917 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5708 -4.9917 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 6.1042 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0.9250 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 5.8042 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 12 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 15 2 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 20 2 0 0 0 12 19 2 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 15 11 1 0 0 0 16 4 1 0 0 0 17 16 1 0 0 0 18 5 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 13 1 0 0 0 22 17 2 0 0 0 23 21 2 0 0 0 24 17 1 0 0 0 25 6 1 0 0 0 26 18 1 0 0 0 27 26 1 0 0 0 28 26 2 0 0 0 29 25 1 0 0 0 30 27 2 0 0 0 31 28 1 0 0 0 32 31 2 0 0 0 4 7 2 0 0 0 10 14 2 0 0 0 12 11 1 0 0 0 8 5 1 0 0 0 30 32 1 0 0 0 M END > 5.95860731484178 > 5.61978875828839 $$$$ SciTegic02291217272D 44 48 0 0 0 0 999 V2000 9.4152 -17.2791 0.0000 N 0 0 9.4141 -18.1065 0.0000 C 0 0 10.1289 -18.5194 0.0000 N 0 0 10.8453 -18.1060 0.0000 C 0 0 10.8425 -17.2755 0.0000 C 0 0 10.1271 -16.8664 0.0000 C 0 0 10.1246 -16.0414 0.0000 N 0 0 11.5605 -18.5174 0.0000 O 0 0 12.2743 -18.1038 0.0000 C 0 0 12.9860 -18.5156 0.0000 C 0 0 13.6994 -18.1027 0.0000 C 0 0 13.6985 -17.2768 0.0000 C 0 0 12.9784 -16.8656 0.0000 C 0 0 12.2680 -17.2809 0.0000 C 0 0 9.4089 -15.6310 0.0000 C 0 0 9.4098 -14.8067 0.0000 C 0 0 8.6950 -14.3965 0.0000 C 0 0 7.9807 -14.8111 0.0000 C 0 0 7.9859 -15.6404 0.0000 C 0 0 8.7013 -16.0470 0.0000 C 0 0 7.2741 -16.0575 0.0000 Cl 0 0 7.2645 -14.4017 0.0000 O 0 0 7.2609 -13.5767 0.0000 C 0 0 7.9736 -13.1612 0.0000 C 0 0 8.6913 -13.5730 0.0000 C 0 0 9.4035 -13.1581 0.0000 C 0 0 9.4003 -12.3322 0.0000 C 0 0 8.6791 -11.9230 0.0000 C 0 0 7.9698 -12.3403 0.0000 C 0 0 10.1195 -13.5679 0.0000 F 0 0 12.9742 -16.0406 0.0000 N 0 0 13.6865 -15.6244 0.0000 C 0 0 14.4031 -16.0333 0.0000 C 0 0 13.6823 -14.7995 0.0000 O 0 0 15.1155 -15.6172 0.0000 O 0 0 15.8320 -16.0260 0.0000 C 0 0 15.8348 -16.8511 0.0000 C 0 0 16.5505 -17.2599 0.0000 C 0 0 17.2638 -16.8437 0.0000 C 0 0 17.2569 -16.0144 0.0000 C 0 0 16.5407 -15.6094 0.0000 C 0 0 17.9809 -17.2516 0.0000 F 0 0 17.9678 -15.5958 0.0000 F 0 0 16.5543 -18.0848 0.0000 F 0 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 15 16 2 0 32 34 2 0 4 8 1 0 33 35 1 0 16 17 1 0 35 36 1 0 36 37 2 0 17 18 2 0 37 38 1 0 8 9 1 0 38 39 2 0 18 19 1 0 39 40 1 0 4 5 1 0 40 41 2 0 41 36 1 0 19 20 2 0 39 42 1 0 20 15 1 0 40 43 1 0 9 10 2 0 38 44 1 0 M END > 6.14206473528057 > 5.66999229912724 $$$$ SciTegic06011109532D 37 40 0 0 0 0 999 V2000 2.2385 -1.1464 0.0000 C 0 0 2.2393 -1.9744 0.0000 C 0 0 2.9562 -2.3839 0.0000 N 0 0 3.6729 -1.9706 0.0000 C 0 0 3.6681 -1.1395 0.0000 N 0 0 2.9505 -0.7296 0.0000 C 0 0 2.9463 0.0967 0.0000 N 0 0 3.6601 0.5114 0.0000 C 0 0 4.3737 0.1007 0.0000 C 0 0 5.0872 0.5148 0.0000 C 0 0 5.0832 1.3419 0.0000 C 0 0 4.3600 1.7532 0.0000 C 0 0 3.6496 1.3325 0.0000 C 0 0 5.8052 0.1073 0.0000 Cl 0 0 5.7965 1.7619 0.0000 O 0 0 6.5153 1.3514 0.0000 C 0 0 7.2244 1.7712 0.0000 C 0 0 7.9413 1.3582 0.0000 C 0 0 8.6541 1.7774 0.0000 C 0 0 8.6490 2.6044 0.0000 C 0 0 7.9253 3.0105 0.0000 C 0 0 7.2153 2.5932 0.0000 C 0 0 9.3726 1.3665 0.0000 F 0 0 1.5286 -2.3874 0.0000 C 0 0 1.5252 -0.7378 0.0000 C 0 0 0.8096 -0.3239 0.0000 C 0 0 0.0981 0.0878 0.0000 C 0 0 -0.6142 -0.3227 0.0000 N 0 0 -1.3258 0.0890 0.0000 O 0 0 -2.0381 -0.3215 0.0000 C 0 0 -2.7496 0.0901 0.0000 C 0 0 -3.4618 -0.3204 0.0000 N 0 0 -4.1745 0.0899 0.0000 C 0 0 -4.8847 -0.3171 0.0000 C 0 0 -4.8896 -1.1395 0.0000 O 0 0 -4.1782 -1.5533 0.0000 C 0 0 -3.4618 -1.1447 0.0000 C 0 0 17 18 2 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 3 0 12 13 2 0 26 27 1 0 13 8 1 0 27 28 2 0 1 2 2 0 28 29 1 0 10 14 1 0 29 30 1 0 6 7 1 0 30 31 1 0 11 15 1 0 31 32 1 0 32 33 1 0 3 4 2 0 15 16 1 0 7 8 1 0 16 17 1 0 32 37 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 M END > 7.42021640338319 > 7.15490195998574 $$$$ CDK 6/4/10,11:42 27 29 0 0 0 0 0 0 0 0999 V2000 12.8944 -10.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8932 -10.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6081 -11.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3245 -10.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3216 -10.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6063 -9.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6038 -8.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0346 -9.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7506 -10.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4635 -9.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7537 -10.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4697 -11.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4712 -12.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1863 -12.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9002 -12.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8945 -11.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1787 -10.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1795 -10.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4604 -8.9133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.8924 -9.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6044 -10.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3168 -9.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3142 -8.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5931 -8.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8837 -8.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6168 -12.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1798 -9.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 10 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 15 26 1 0 0 0 0 12 13 2 0 0 0 0 1 27 1 0 0 0 0 M END > 5.46092390120722 > 5.14691047014813 $$$$ 11280715352D 1 1.00000 0.00000 0 38 42 0 0 0 999 V2000 -3.0458 -2.2917 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1333 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9750 -3.2250 0.0000 S 0 0 3 0 0 0 0 0 0 -2.2750 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5708 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1208 -0.9625 0.0000 S 0 0 0 0 0 0 0 0 0 1.2917 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3250 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5625 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 2.0000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1333 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6000 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -3.6417 0.0000 N 0 0 0 0 0 0 0 0 0 1.2917 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2333 -3.6042 0.0000 O 0 0 0 0 0 0 0 0 0 -6.3542 -3.9667 0.0000 O 0 0 0 0 0 0 0 0 0 3.4375 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3958 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5625 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 1.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.7708 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7167 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 3 2 1 0 0 0 4 16 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 11 1 0 0 0 8 6 1 0 0 0 9 3 2 0 0 0 10 5 2 0 0 0 11 5 1 0 0 0 12 3 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 15 26 2 0 0 0 16 29 1 0 0 0 17 15 1 0 0 0 18 17 2 0 0 0 19 12 1 0 0 0 20 27 2 0 0 0 21 4 2 0 0 0 22 4 2 0 0 0 23 20 1 0 0 0 24 6 1 0 0 0 25 11 2 0 0 0 26 25 1 0 0 0 27 30 1 0 0 0 28 13 1 0 0 0 29 24 1 0 0 0 30 19 2 0 0 0 31 23 1 0 0 0 32 4 1 0 0 0 33 31 1 0 0 0 34 33 2 0 0 0 35 33 1 0 0 0 36 35 2 0 0 0 37 34 1 0 0 0 38 36 1 0 0 0 8 10 1 0 0 0 2 15 1 0 0 0 9 18 1 0 0 0 20 13 1 0 0 0 37 38 2 0 0 0 M END > 8.09691001300806 > 7.95860731484177 $$$$ 11280715522D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 9.5694 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 9.5682 0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 10.2831 -0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 10.2813 1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 10.9966 1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 10.9954 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 11.7123 -0.0322 0.0000 N 0 0 0 0 0 0 0 0 0 12.4350 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 12.4362 1.2141 0.0000 N 0 0 0 0 0 0 0 0 0 11.7147 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 11.7148 2.4590 0.0000 N 0 0 0 0 0 0 0 0 0 12.4293 2.8714 0.0000 C 0 0 0 0 0 0 0 0 0 13.1401 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 13.8541 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 13.8546 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 13.1351 4.1090 0.0000 C 0 0 0 0 0 0 0 0 0 12.4241 3.6935 0.0000 C 0 0 0 0 0 0 0 0 0 14.5684 2.4566 0.0000 Cl 0 0 0 0 0 0 0 0 0 8.8548 1.6249 0.0000 N 0 0 0 0 0 0 0 0 0 8.1405 1.2122 0.0000 C 0 0 0 0 0 0 0 0 0 7.4259 1.6245 0.0000 N 0 0 3 0 0 0 0 0 0 8.1407 0.3872 0.0000 O 0 0 0 0 0 0 0 0 0 7.4257 2.4495 0.0000 N 0 0 0 0 0 0 0 0 0 6.7115 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 6.7111 2.8619 0.0000 O 0 0 0 0 0 0 0 0 0 6.7117 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 5.9973 -0.0258 0.0000 Cl 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 1 2 1 0 0 0 14 15 2 0 0 0 5 4 1 0 0 0 15 16 1 0 0 0 4 1 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 10 2 0 0 0 14 18 1 0 0 0 6 7 2 0 0 0 1 19 1 0 0 0 7 8 1 0 0 0 19 20 1 0 0 0 8 9 2 0 0 0 20 21 1 0 0 0 9 10 1 0 0 0 20 22 2 0 0 0 5 6 1 0 0 0 21 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 23 25 2 0 0 0 11 12 1 0 0 0 24 26 1 0 0 0 2 3 2 0 0 0 26 27 1 0 0 0 M END > 7.17392519729917 > 5.26760624017703 $$$$ SciTegic05231210502D 43 47 0 0 0 0 999 V2000 6.7995 -3.6820 0.0000 C 0 0 7.2120 -2.9676 0.0000 C 0 0 6.7995 -2.2531 0.0000 C 0 0 7.2120 -1.5386 0.0000 N 0 0 8.0370 -1.5386 0.0000 C 0 0 8.4495 -2.2531 0.0000 C 0 0 9.2745 -2.2531 0.0000 S 0 0 9.2745 -1.4281 0.0000 C 0 0 10.0995 -2.2531 0.0000 O 0 0 9.2745 -3.0781 0.0000 O 0 0 6.7995 -0.8242 0.0000 C 0 0 5.9745 -0.8242 0.0000 C 0 0 5.4896 -1.4916 0.0000 C 0 0 4.7049 -1.2367 0.0000 C 0 0 4.7049 -0.4117 0.0000 C 0 0 5.4896 -0.1567 0.0000 O 0 0 4.0375 0.0733 0.0000 C 0 0 3.2838 -0.2623 0.0000 C 0 0 2.6164 0.2226 0.0000 C 0 0 2.7026 1.0431 0.0000 C 0 0 2.0352 1.5280 0.0000 N 0 0 2.1214 2.3485 0.0000 C 0 0 2.8751 2.6841 0.0000 N 0 0 3.5425 2.1991 0.0000 C 0 0 4.2962 2.5347 0.0000 N 0 0 4.9637 2.0498 0.0000 C 0 0 4.8774 1.2293 0.0000 C 0 0 5.5449 0.7444 0.0000 C 0 0 6.2985 1.0799 0.0000 C 0 0 6.9660 0.5950 0.0000 O 0 0 7.7196 0.9306 0.0000 C 0 0 8.3871 0.4456 0.0000 C 0 0 8.3009 -0.3748 0.0000 C 0 0 8.9683 -0.8598 0.0000 C 0 0 9.7220 -0.5242 0.0000 C 0 0 9.8082 0.2963 0.0000 C 0 0 10.5619 0.6318 0.0000 F 0 0 9.1408 0.7812 0.0000 C 0 0 6.3848 1.9004 0.0000 C 0 0 7.1384 2.2360 0.0000 Cl 0 0 5.7173 2.3853 0.0000 C 0 0 3.4563 1.3787 0.0000 C 0 0 4.1237 0.8937 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 7 10 2 0 4 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 36 38 2 0 32 38 1 0 29 39 1 0 39 40 1 0 39 41 2 0 26 41 1 0 24 42 1 0 20 42 1 0 42 43 2 0 17 43 1 0 M END > 7.07058107428571 > 7.69897000433602 $$$$ 11280715132D 1 1.00000 0.00000 0 29 32 0 0 0 999 V2000 1.0667 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.5542 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0458 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 -3.6792 0.0000 N 0 0 0 0 0 0 0 0 0 1.0667 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5250 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0875 -3.3792 0.0000 N 0 0 3 0 0 0 0 0 0 0.5542 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.0750 -4.5792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0083 -3.3792 0.0000 N 0 0 0 0 0 0 0 0 0 1.5917 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4833 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5333 -4.2792 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1333 -2.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0.0375 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4833 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 -2.7750 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.6208 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0958 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.0917 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1333 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6208 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 12 1 0 0 0 7 3 2 0 0 0 8 7 1 0 0 0 9 2 1 0 0 0 10 2 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 4 1 0 0 0 14 10 1 0 0 0 15 5 1 0 0 0 16 15 2 0 0 0 17 6 2 0 0 0 18 28 1 0 0 0 19 9 2 0 0 0 20 16 1 0 0 0 21 14 2 0 0 0 22 20 1 0 0 0 23 8 1 0 0 0 24 8 1 0 0 0 25 26 2 0 0 0 26 15 1 0 0 0 27 23 1 0 0 0 28 24 1 0 0 0 29 25 1 0 0 0 11 9 1 0 0 0 21 19 1 0 0 0 29 20 2 0 0 0 27 18 1 0 0 0 M END > 6.6675615400844 > 5.37861597151835 $$$$ SciTegic01161211242D 36 39 0 0 0 0 999 V2000 -0.1889 -0.0916 0.0000 C 0 0 -0.1901 -0.9190 0.0000 C 0 0 0.5247 -1.3319 0.0000 C 0 0 0.5229 0.3211 0.0000 C 0 0 1.2383 -0.0880 0.0000 C 0 0 1.2391 -0.9148 0.0000 C 0 0 1.9544 -1.3258 0.0000 N 0 0 2.6694 -0.9110 0.0000 C 0 0 2.6646 -0.0811 0.0000 N 0 0 1.9487 0.3262 0.0000 C 0 0 1.9444 1.1511 0.0000 N 0 0 2.6566 1.5674 0.0000 C 0 0 -0.9035 0.3207 0.0000 N 0 0 -1.6179 -0.0914 0.0000 C 0 0 -2.4002 0.1705 0.0000 C 0 0 2 0 0 0 -1.6177 -0.9170 0.0000 O 0 0 -2.6498 0.9606 0.0000 C 0 0 -3.4747 0.9679 0.0000 C 0 0 -3.7366 0.1855 0.0000 C 0 0 -3.0734 -0.3052 0.0000 N 0 0 -3.0825 -1.1301 0.0000 C 0 0 -3.8014 -1.5348 0.0000 C 0 0 -2.3726 -1.5504 0.0000 O 0 0 -4.5113 -1.1145 0.0000 C 0 0 -0.9049 -1.3309 0.0000 O 0 0 -0.9055 -2.1559 0.0000 C 0 0 3.3687 1.1553 0.0000 C 0 0 4.0805 1.5709 0.0000 C 0 0 4.0765 2.3968 0.0000 C 0 0 3.3549 2.8053 0.0000 C 0 0 2.6460 2.3873 0.0000 C 0 0 -1.6203 -2.5679 0.0000 C 0 0 -1.6210 -3.3929 0.0000 O 0 0 -2.3358 -3.8048 0.0000 C 0 0 4.7969 1.1619 0.0000 Cl 0 0 3.3702 0.3303 0.0000 F 0 0 5 4 2 0 8 9 1 0 4 1 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 1 0 21 23 2 0 10 11 1 0 22 24 2 0 2 3 1 0 2 25 1 0 11 12 1 0 25 26 1 0 5 6 1 0 12 27 2 0 1 13 1 0 27 28 1 0 3 6 2 0 28 29 2 0 13 14 1 0 29 30 1 0 6 7 1 0 30 31 2 0 31 12 1 0 15 14 1 1 26 32 1 0 1 2 2 0 32 33 1 0 14 16 2 0 33 34 1 0 15 17 1 0 28 35 1 0 7 8 2 0 27 36 1 0 M END > 7.88605664769316 > 7.3767507096021 $$$$ Mrv0541 04051115152D 22 25 0 0 0 0 999 V2000 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 11 2 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 10 4 1 0 0 0 0 6 5 1 0 0 0 0 6 22 2 0 0 0 0 7 8 2 0 0 0 0 13 7 1 0 0 0 0 8 9 1 0 0 0 0 10 9 2 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 13 12 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 M END > 6.16115090926275 > 5.45099673797421 $$$$ 11280715512D 1 1.00000 0.00000 0 32 35 0 0 0 999 V2000 -4.5223 -19.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5234 -20.5732 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8086 -20.9860 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0922 -20.5727 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0950 -19.7422 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8104 -19.3330 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3770 -20.9841 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2382 -20.9851 0.0000 F 0 0 0 0 0 0 0 0 0 -1.6632 -20.5704 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9481 -20.9818 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9515 -21.8053 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2372 -22.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0.4776 -21.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0.4736 -20.9736 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2412 -20.5660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6666 -22.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.1933 -22.2133 0.0000 N 0 0 0 0 0 0 0 0 0 1.1957 -23.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0.4808 -23.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0.4829 -24.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1991 -24.6862 0.0000 N 0 0 0 0 0 0 0 0 0 1.9092 -23.4444 0.0000 C 0 0 0 0 0 0 0 0 0 1.9141 -24.2649 0.0000 C 0 0 0 0 0 0 0 0 0 2.6211 -23.0275 0.0000 C 0 0 0 0 0 0 0 0 0 3.3333 -22.6083 0.0000 C 0 0 0 0 0 0 0 0 0 4.0458 -22.1917 0.0000 C 0 0 0 0 0 0 0 0 0 5.3575 -21.9103 0.0000 S 0 0 0 0 0 0 0 0 0 4.9441 -21.1992 0.0000 C 0 0 0 0 0 0 0 0 0 4.1250 -21.3771 0.0000 N 0 0 0 0 0 0 0 0 0 4.8016 -22.5226 0.0000 C 0 0 0 0 0 0 0 0 0 5.2768 -20.4443 0.0000 C 0 0 0 0 0 0 0 0 0 6.0970 -20.3550 0.0000 O 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 1 2 2 0 0 0 13 14 1 0 0 0 4 7 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 26 1 0 0 0 26 30 2 0 0 0 30 27 1 0 0 0 14 15 2 0 0 0 28 31 1 0 0 0 15 10 1 0 0 0 31 32 1 0 0 0 M END > 7.11918640771921 > 6.79588001734407 $$$$ 11280715282D 1 1.00000 0.00000 0 19 21 0 0 0 999 V2000 2.4792 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 2.4750 0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 1.7667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2.4875 -2.4292 0.0000 N 0 0 0 0 0 0 0 0 0 3.2000 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 3.1875 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.6125 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 -0.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0.3417 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 0.0583 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.8875 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 3.1792 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 7 2 0 0 0 7 3 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 9 2 0 0 0 11 5 2 0 0 0 12 8 1 0 0 0 13 10 1 0 0 0 14 12 1 0 0 0 15 12 2 0 0 0 16 13 1 0 0 0 17 18 2 0 0 0 18 9 1 0 0 0 19 17 1 0 0 0 5 6 1 0 0 0 15 11 1 0 0 0 13 19 2 0 0 0 M END > 6.72353819582676 > 5.48280410205003 $$$$ CDK 9/16/09,9:56 33 37 0 0 0 0 0 0 0 0999 V2000 7.2892 -1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0746 -1.7407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5578 -1.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3829 -1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2035 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0286 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5135 -1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5135 -0.4005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2982 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2957 -1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0063 -1.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7200 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7185 -0.6541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0073 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0007 0.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7035 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4249 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1273 1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1048 1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3741 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6748 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3482 3.0926 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.8070 2.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5241 1.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5315 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8214 0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8284 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5472 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2603 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2498 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9800 -0.5347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 6 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 M END > 8.15490195998574 > 7.88605664769316 $$$$ SciTegic03161210572D 37 41 0 0 0 0 999 V2000 15.1296 -24.7756 0.0000 C 0 0 15.5394 -25.4943 0.0000 C 0 0 16.3649 -25.4978 0.0000 C 0 0 16.7816 -24.7832 0.0000 C 0 0 16.3667 -24.0637 0.0000 C 0 0 15.5426 -24.0638 0.0000 C 0 0 16.7744 -26.2140 0.0000 Cl 0 0 17.6065 -24.7852 0.0000 O 0 0 18.0208 -24.0718 0.0000 C 0 0 18.8458 -24.0738 0.0000 C 0 0 14.3046 -24.7725 0.0000 N 0 0 13.8894 -25.4854 0.0000 C 0 0 13.0654 -25.4776 0.0000 C 0 0 12.6503 -26.1896 0.0000 C 0 0 13.0602 -26.9066 0.0000 N 0 0 13.8895 -26.9071 0.0000 C 0 0 14.3008 -26.1944 0.0000 N 0 0 19.2532 -24.7890 0.0000 C 0 0 20.0775 -24.7913 0.0000 C 0 0 20.4925 -24.0773 0.0000 C 0 0 20.0774 -23.3595 0.0000 C 0 0 19.2545 -23.3607 0.0000 C 0 0 11.8253 -26.1861 0.0000 C 0 0 12.6578 -24.7603 0.0000 C 0 0 12.2481 -24.0436 0.0000 C 0 0 20.4879 -25.5070 0.0000 F 0 0 11.8388 -23.3273 0.0000 C 0 0 12.1143 -22.5461 0.0000 C 0 0 11.4607 -22.0427 0.0000 C 0 0 10.7799 -22.5087 0.0000 C 0 0 11.0129 -23.3001 0.0000 S 0 0 10.0027 -22.2319 0.0000 C 0 0 9.3742 -22.7668 0.0000 N 0 0 8.5844 -22.5261 0.0000 C 0 0 8.1081 -23.1998 0.0000 C 0 0 8.6016 -23.8610 0.0000 C 0 0 9.3828 -23.5958 0.0000 C 0 0 10 18 2 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 10 1 0 1 11 1 0 14 23 1 0 5 6 2 0 13 24 1 0 11 12 1 0 24 25 3 0 6 1 1 0 19 26 1 0 12 13 2 0 25 27 1 0 27 28 2 0 1 2 2 0 13 14 1 0 3 7 1 0 14 15 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 27 1 0 3 4 2 0 30 32 1 0 15 16 1 0 32 33 1 0 33 34 1 0 4 8 1 0 16 17 2 0 17 12 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 33 1 0 M END > 7.52287874528034 > 6.74472749489669 $$$$ 05080814032D 1 1.00000 0.00000 0 33 37 0 0 0 999 V2000 0.0289 -18.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0.7453 -17.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0.7425 -16.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0.0271 -16.3539 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6859 -17.5940 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6847 -16.7697 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4683 -16.5137 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9539 -17.1799 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4703 -17.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0.0233 -15.5289 0.0000 N 0 0 0 0 0 0 0 0 0 0.7359 -15.1131 0.0000 C 0 0 0 0 0 0 0 0 0 1.4500 -15.5271 0.0000 C 0 0 0 0 0 0 0 0 0 1.4374 -13.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0.7282 -14.2946 0.0000 C 0 0 0 0 0 0 0 0 0 2.1587 -14.2862 0.0000 C 0 0 0 0 0 0 0 0 0 2.1615 -15.1079 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7220 -15.7287 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5287 -15.5560 0.0000 N 0 0 3 0 0 0 0 0 0 -2.7799 -14.7711 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5826 -14.5972 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1390 -15.2069 0.0000 C 0 0 3 0 0 0 0 0 0 -3.8868 -15.9934 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0783 -16.1703 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9450 -15.0310 0.0000 N 0 0 0 0 0 0 0 0 0 2.8785 -15.5160 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.8709 -13.8697 0.0000 O 0 0 0 0 0 0 0 0 0 2.8663 -13.0447 0.0000 C 0 0 0 0 0 0 0 0 0 3.5784 -12.6282 0.0000 C 0 0 0 0 0 0 0 0 0 4.2924 -13.0374 0.0000 N 0 0 0 0 0 0 0 0 0 5.0040 -12.6216 0.0000 C 0 0 0 0 0 0 0 0 0 4.9998 -11.7957 0.0000 C 0 0 0 0 0 0 0 0 0 4.2780 -11.3874 0.0000 C 0 0 0 0 0 0 0 0 0 3.5693 -11.8056 0.0000 C 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 6 7 2 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 21 24 1 0 0 0 1 2 2 0 0 0 16 25 1 0 0 0 11 12 2 0 0 0 15 26 1 0 0 0 12 16 1 0 0 0 26 27 1 0 0 0 5 1 1 0 0 0 27 28 1 0 0 0 15 13 1 0 0 0 28 29 2 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 13 14 2 0 0 0 30 31 2 0 0 0 14 11 1 0 0 0 31 32 1 0 0 0 15 16 2 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 M END > 7.44369749923271 > 7.65757731917779 $$$$ 11280715422D 1 1.00000 0.00000 0 45 49 0 0 0 999 V2000 0.3167 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2958 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9000 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 -5.7708 -1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 -0.2958 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5083 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 2.1292 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9000 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7417 0.2958 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1125 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5458 -0.4250 0.0000 N 0 0 3 0 0 0 0 0 0 2.7375 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1625 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7708 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7375 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7208 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3333 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1125 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5458 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1583 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 0.6458 0.0000 Cl 0 0 0 0 0 0 0 0 0 -6.3667 -1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 -5.7708 -1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 1.5167 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9458 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5083 -1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 4.5792 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5083 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 4.7167 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1125 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7625 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 5.3792 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 5.9042 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 20 1 0 0 0 9 3 2 0 0 0 10 2 1 0 0 0 11 6 1 0 0 0 12 4 1 0 0 0 13 6 2 0 0 0 14 12 3 0 0 0 15 11 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 7 2 0 0 0 22 10 1 0 0 0 23 30 1 0 0 0 24 15 1 0 0 0 25 24 2 0 0 0 26 23 1 0 0 0 27 15 2 0 0 0 28 16 1 0 0 0 29 16 1 0 0 0 30 34 2 0 0 0 31 17 1 0 0 0 32 8 1 0 0 0 33 8 1 0 0 0 34 22 1 0 0 0 35 26 1 0 0 0 36 25 1 0 0 0 37 13 1 0 0 0 38 35 1 0 0 0 39 37 1 0 0 0 40 38 2 0 0 0 41 38 1 0 0 0 42 39 1 0 0 0 43 40 1 0 0 0 44 41 2 0 0 0 45 44 1 0 0 0 13 9 1 0 0 0 21 4 1 0 0 0 23 17 2 0 0 0 8 19 1 0 0 0 45 43 2 0 0 0 M END > 6.54975089168064 > 7.23657200643706 $$$$ 11280715202D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 4.1500 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 6.2417 -3.2792 0.0000 N 0 3 0 0 0 0 0 0 0 4.1500 -8.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 -9.0625 0.0000 N 0 0 0 0 0 0 0 0 0 6.2417 -2.4542 0.0000 N 0 5 0 0 0 0 0 0 0 3.4292 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 6.2875 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -6.9792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 6.2542 -4.1042 0.0000 N 0 0 0 0 0 0 0 0 0 5.5792 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 5.5667 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 6.2667 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 2.0042 -9.0667 0.0000 O 0 0 0 0 0 0 0 0 0 6.9917 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 6.2792 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 6.9875 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 15 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 3 2 0 0 0 9 4 2 0 0 0 10 2 1 0 0 0 11 5 1 0 0 0 12 11 3 0 0 0 13 6 1 0 0 0 14 13 2 0 0 0 15 19 1 0 0 0 16 7 2 0 0 0 17 10 1 0 0 0 18 17 1 0 0 0 19 18 2 0 0 0 20 13 1 0 0 0 21 14 1 0 0 0 22 23 1 0 0 0 23 17 2 0 0 0 24 22 2 0 0 0 25 21 1 0 0 0 26 20 1 0 0 0 14 9 1 0 0 0 5 16 1 0 0 0 24 19 1 0 0 0 M CHG 2 3 1 8 -1 M END > 5.66 > 5.65560772631489 $$$$ 11280715212D 1 1.00000 0.00000 0 32 34 0 0 0 999 V2000 2.3750 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -2.6500 0.0000 N 0 0 0 0 0 0 0 0 0 1.6042 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0.0792 -0.8792 0.0000 N 0 0 0 0 0 0 0 0 0 4.6667 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 5.4375 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6833 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 5.4250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 4.6625 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 5.4250 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 4.6542 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 6.1917 0.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.8917 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7458 -1.3250 0.0000 N 0 0 3 0 0 0 0 0 0 6.1917 1.7708 0.0000 F 0 0 0 0 0 0 0 0 0 0.0792 -2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9833 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7458 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5083 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 23 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 14 2 0 0 0 23 25 2 0 0 0 24 15 1 0 0 0 25 18 1 0 0 0 26 29 1 0 0 0 27 19 1 0 0 0 28 12 1 0 0 0 29 21 1 0 0 0 30 26 1 0 0 0 31 26 1 0 0 0 32 28 1 0 0 0 8 12 1 0 0 0 4 17 1 0 0 0 19 15 2 0 0 0 M END > 5.6345120151091 > 5.34775365899668 $$$$ SciTegic01161211253D 44 50 0 0 0 0 999 V2000 4.4789 -15.8527 0.0000 N 0 0 5.1953 -15.4394 0.0000 C 0 0 5.1925 -14.6088 0.0000 N 0 0 4.4771 -14.1997 0.0000 C 0 0 3.7641 -15.4398 0.0000 C 0 0 3.7653 -14.6109 0.0000 C 0 0 2.9773 -14.3536 0.0000 S 0 0 2.4891 -15.0235 0.0000 C 0 0 2.9753 -15.6947 0.0000 C 0 0 4.4753 -13.3747 0.0000 N 0 0 1.6641 -15.0223 0.0000 C 0 0 0.8375 -15.0167 0.0000 C 0 0 0.0125 -15.0111 0.0000 C 0 0 2 0 0 0 -0.4692 -14.3358 0.0000 C 0 0 -1.2556 -14.5854 0.0000 C 0 0 2 0 0 0 -1.2611 -15.4104 0.0000 C 0 0 -0.4783 -15.6706 0.0000 N 0 0 -1.9664 -14.1666 0.0000 O 0 0 -1.9595 -13.3417 0.0000 C 0 0 -2.6705 -12.9232 0.0000 N 0 0 -1.2416 -12.9352 0.0000 O 0 0 -2.6620 -12.0964 0.0000 C 0 0 -3.3689 -11.6780 0.0000 C 0 0 -4.0892 -12.0810 0.0000 O 0 0 -4.0980 -12.9069 0.0000 C 0 0 -3.3866 -13.3299 0.0000 C 0 0 5.1888 -12.9606 0.0000 C 0 0 5.9011 -13.3745 0.0000 C 0 0 5.8924 -11.7245 0.0000 C 0 0 5.1823 -12.1402 0.0000 C 0 0 6.6128 -12.1353 0.0000 C 0 0 6.6172 -12.9592 0.0000 C 0 0 7.4022 -13.2097 0.0000 C 0 0 7.8831 -12.5405 0.0000 N 0 0 7.3948 -11.8772 0.0000 N 0 0 7.7944 -11.1554 0.0000 C 0 0 8.6193 -11.1407 0.0000 C 0 0 9.0399 -11.8491 0.0000 C 0 0 9.8640 -11.8347 0.0000 C 0 0 10.2645 -11.1124 0.0000 C 0 0 9.8348 -10.4032 0.0000 C 0 0 9.0121 -10.4211 0.0000 C 0 0 10.2889 -12.5419 0.0000 F 0 0 8.5834 -9.7162 0.0000 F 0 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 28 32 1 0 13 14 1 0 31 29 1 0 2 3 1 0 29 30 2 0 30 27 1 0 31 32 2 0 3 4 2 0 6 7 1 0 14 15 1 0 15 16 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 16 17 1 0 35 36 1 0 17 13 1 0 36 37 1 0 7 8 1 0 37 38 2 0 15 18 1 6 38 39 1 0 8 9 2 0 39 40 2 0 18 19 1 0 40 41 1 0 9 5 1 0 41 42 2 0 42 37 1 0 20 19 1 0 39 43 1 0 4 6 1 0 42 44 1 0 M END > 7.48148606012211 > 7.45593195564972 $$$$ 11280715192D 1 1.00000 0.00000 0 23 26 0 0 0 999 V2000 0.8667 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 -5.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0.1542 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5625 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5625 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 -3.5042 0.0000 N 0 0 0 0 0 0 0 0 0 3.0042 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 -3.9042 0.0000 N 0 0 0 0 0 0 0 0 0 2.3000 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3500 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3458 -5.8292 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8333 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2875 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2.9875 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 -1.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7125 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 5 1 0 0 0 9 8 2 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 11 3 0 0 0 13 6 2 0 0 0 14 8 1 0 0 0 15 9 1 0 0 0 16 14 1 0 0 0 17 10 1 0 0 0 18 17 1 0 0 0 19 18 2 0 0 0 20 19 1 0 0 0 21 22 1 0 0 0 22 17 2 0 0 0 23 21 2 0 0 0 9 7 1 0 0 0 4 13 1 0 0 0 15 16 1 0 0 0 23 19 1 0 0 0 M END > 5.17 > 5.1681302257195 $$$$ SciTegic01161211253D 31 33 0 0 0 0 999 V2000 0.4611 -11.4833 0.0000 C 0 0 0.4599 -12.3107 0.0000 C 0 0 1.1747 -12.7235 0.0000 C 0 0 1.1729 -11.0705 0.0000 C 0 0 1.8883 -11.4797 0.0000 C 0 0 1.8891 -12.3065 0.0000 C 0 0 2.6044 -12.7175 0.0000 N 0 0 3.3194 -12.3027 0.0000 C 0 0 3.3146 -11.4727 0.0000 N 0 0 2.5987 -11.0655 0.0000 C 0 0 -0.2535 -11.0710 0.0000 O 0 0 -0.2549 -12.7226 0.0000 O 0 0 -0.9690 -12.3095 0.0000 C 0 0 2.5944 -10.2405 0.0000 N 0 0 3.3066 -9.8242 0.0000 C 0 0 4.0187 -10.2364 0.0000 C 0 0 4.7305 -9.8208 0.0000 C 0 0 4.7265 -8.9949 0.0000 C 0 0 4.0049 -8.5864 0.0000 C 0 0 3.2960 -9.0043 0.0000 C 0 0 -0.9679 -11.4836 0.0000 C 0 0 -1.6824 -11.0713 0.0000 C 0 0 -2.3968 -11.4840 0.0000 C 0 0 -3.1114 -11.0717 0.0000 C 0 0 -3.8258 -11.4843 0.0000 C 0 0 -4.5403 -11.0720 0.0000 C 0 0 -5.2547 -11.4847 0.0000 N 0 0 -4.5405 -10.2470 0.0000 O 0 0 -5.9693 -11.0723 0.0000 O 0 0 5.4382 -8.5777 0.0000 F 0 0 5.4469 -10.2298 0.0000 Cl 0 0 14 15 1 0 1 2 2 0 15 16 2 0 7 8 2 0 16 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 20 15 1 0 9 10 2 0 11 21 1 0 10 5 1 0 21 22 1 0 22 23 1 0 1 11 1 0 23 24 1 0 2 3 1 0 24 25 1 0 2 12 1 0 25 26 1 0 5 6 1 0 26 27 1 0 12 13 1 0 26 28 2 0 3 6 2 0 27 29 1 0 10 14 1 0 18 30 1 0 6 7 1 0 17 31 1 0 M END > 8.46852108295774 > 7.69897000433602 $$$$ 11280715422D 1 1.00000 0.00000 0 40 43 0 0 0 999 V2000 -0.3250 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0.3875 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9250 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3250 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0000 3.9583 0.0000 N 0 0 3 0 0 0 0 0 0 -1.0375 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 4.6792 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0.4000 -2.2625 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0375 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0.3875 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4625 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 1.8125 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2.5250 -0.1750 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1750 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 2.5250 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 1.8125 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 5.2250 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 1.1125 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 3.2250 1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8958 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6125 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1750 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 1.8000 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.2375 0.2250 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.0875 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0250 -1.0250 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4625 -2.2625 0.0000 O 0 0 0 0 0 0 0 0 0 3.3792 4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3333 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7292 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0250 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4625 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 25 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 1 2 0 0 0 8 7 1 0 0 0 9 3 2 0 0 0 10 4 1 0 0 0 11 4 2 0 0 0 12 2 1 0 0 0 13 8 1 0 0 0 14 5 1 0 0 0 15 8 2 0 0 0 16 14 3 0 0 0 17 13 1 0 0 0 18 19 1 0 0 0 19 22 2 0 0 0 20 9 1 0 0 0 21 10 2 0 0 0 22 12 1 0 0 0 23 6 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 26 24 1 0 0 0 27 17 1 0 0 0 28 27 2 0 0 0 29 17 2 0 0 0 30 32 2 0 0 0 31 18 1 0 0 0 32 22 1 0 0 0 33 36 1 0 0 0 34 15 1 0 0 0 35 6 1 0 0 0 36 28 1 0 0 0 37 33 1 0 0 0 38 33 1 0 0 0 39 34 1 0 0 0 40 39 1 0 0 0 15 11 1 0 0 0 21 5 1 0 0 0 24 18 2 0 0 0 20 23 2 0 0 0 M END > 6.30102999566398 > 6.20411998265593 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 1 0 999 V2000 -1.9412 -27.8395 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0036 -26.5036 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4576 -27.1942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2064 -26.7222 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1692 -27.5489 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4359 -27.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0.2608 -27.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0.2195 -26.6524 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5143 -26.2768 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2949 -25.7318 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5550 -25.4528 0.0000 N 0 0 0 0 0 0 0 0 0 0.1383 -25.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0.8730 -25.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0.7865 -23.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0.0968 -24.1875 0.0000 C 0 0 0 0 0 0 0 0 0 1.5273 -24.1158 0.0000 C 0 0 0 0 0 0 0 0 0 1.5627 -24.9373 0.0000 C 0 0 0 0 0 0 0 0 0 2.3549 -25.1575 0.0000 C 0 0 0 0 0 0 0 0 0 2.8092 -24.4720 0.0000 N 0 0 0 0 0 0 0 0 0 2.2976 -23.8283 0.0000 N 0 0 3 0 0 0 0 0 0 2.5185 -23.0334 0.0000 C 0 0 0 0 0 0 0 0 0 3.3173 -22.8273 0.0000 C 0 0 0 0 0 0 0 0 0 3.8936 -23.4169 0.0000 C 0 0 0 0 0 0 0 0 0 4.6918 -23.2112 0.0000 C 0 0 0 0 0 0 0 0 0 4.9134 -22.4155 0.0000 C 0 0 0 0 0 0 0 0 0 4.3306 -21.8257 0.0000 C 0 0 0 0 0 0 0 0 0 3.5346 -22.0344 0.0000 C 0 0 0 0 0 0 0 0 0 5.2696 -23.8002 0.0000 F 0 0 0 0 0 0 0 0 0 -3.1089 -25.5981 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6317 -26.2362 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4459 -26.1026 0.0000 C 0 0 1 0 0 0 0 0 0 -4.7341 -25.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5442 -25.1982 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0706 -25.8341 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7808 -26.6075 0.0000 N 0 0 0 0 0 0 0 0 0 -4.9647 -26.7452 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 16 14 1 0 0 0 31 30 1 6 0 0 31 32 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 M END > 6.72124639904717 > 6.76955107862173 $$$$ SciTegic02291217272D 38 42 0 0 0 0 999 V2000 -2.0782 -25.4632 0.0000 N 0 0 -2.0794 -26.2913 0.0000 C 0 0 -1.3640 -26.7045 0.0000 N 0 0 -0.6468 -26.2908 0.0000 C 0 0 -0.6498 -25.4596 0.0000 C 0 0 -1.3658 -25.0501 0.0000 C 0 0 -1.3682 -24.2244 0.0000 N 0 0 0.0689 -26.7025 0.0000 O 0 0 0.7833 -26.2886 0.0000 C 0 0 1.4957 -26.7007 0.0000 C 0 0 2.2096 -26.2875 0.0000 C 0 0 2.2088 -25.4609 0.0000 C 0 0 1.4880 -25.0493 0.0000 C 0 0 0.7770 -25.4650 0.0000 C 0 0 -2.0845 -23.8137 0.0000 C 0 0 -2.0836 -22.9887 0.0000 C 0 0 -2.7991 -22.5781 0.0000 C 0 0 -3.5139 -22.9931 0.0000 C 0 0 -3.5088 -23.8231 0.0000 C 0 0 -2.7928 -24.2300 0.0000 C 0 0 -4.2212 -24.2406 0.0000 Cl 0 0 -4.2308 -22.5833 0.0000 O 0 0 -4.2343 -21.7576 0.0000 C 0 0 -3.5210 -21.3418 0.0000 C 0 0 -2.8028 -21.7539 0.0000 C 0 0 -2.0900 -21.3387 0.0000 C 0 0 -2.0931 -20.5121 0.0000 C 0 0 -2.8150 -20.1025 0.0000 C 0 0 -3.5248 -20.5202 0.0000 C 0 0 -1.3734 -21.7488 0.0000 F 0 0 1.4838 -24.2236 0.0000 N 0 0 2.1968 -23.8071 0.0000 C 0 0 2.9108 -24.2166 0.0000 C 0 0 3.6233 -23.8009 0.0000 C 0 0 3.6195 -22.9743 0.0000 N 0 0 2.8974 -22.5652 0.0000 C 0 0 2.1878 -22.9834 0.0000 N 0 0 4.3403 -24.2104 0.0000 N 0 0 8 9 1 0 18 19 1 0 4 5 1 0 19 20 2 0 20 15 1 0 9 10 2 0 19 21 1 0 2 3 1 0 18 22 1 0 10 11 1 0 22 23 1 0 5 6 2 0 23 24 1 0 11 12 2 0 24 25 2 0 6 1 1 0 25 26 1 0 12 13 1 0 26 27 2 0 1 2 2 0 27 28 1 0 13 14 2 0 28 29 2 0 29 24 1 0 14 9 1 0 26 30 1 0 6 7 1 0 13 31 1 0 7 15 1 0 31 32 1 0 3 4 2 0 32 33 2 0 15 16 2 0 33 34 1 0 4 8 1 0 34 35 2 0 16 17 1 0 35 36 1 0 36 37 2 0 37 32 1 0 17 18 2 0 34 38 1 0 M END > 7.21467016498923 > 7.3767507096021 $$$$ CDK 9/16/09,9:51 33 37 0 0 0 0 0 0 0 0999 V2000 -5.7995 -14.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8007 -15.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -16.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 -14.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -14.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 -15.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -15.9205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 -15.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 -14.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -15.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -14.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -16.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -16.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 -17.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -17.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -17.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -16.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 -16.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -17.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -18.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -18.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -17.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -16.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -16.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -15.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -15.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -14.6341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -14.8970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -15.7220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -13.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0899 -16.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8053 -17.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -17.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 8 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 19 1 0 0 0 0 25 26 2 0 0 0 0 7 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 25 1 0 0 0 0 24 25 1 0 0 0 0 13 14 2 0 0 0 0 11 30 1 0 0 0 0 1 2 2 0 0 0 0 3 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 5 4 2 0 0 0 0 31 33 1 0 0 0 0 M END > 5.48453681162673 > 5.22568745624835 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 -4.0973 -23.3541 0.0000 C 0 0 -4.0984 -24.1815 0.0000 C 0 0 -3.3836 -24.5944 0.0000 C 0 0 -2.6672 -24.1810 0.0000 C 0 0 -2.6700 -23.3505 0.0000 C 0 0 -3.3854 -22.9414 0.0000 C 0 0 -1.9556 -24.5950 0.0000 C 0 0 -1.9834 -25.4199 0.0000 N 0 0 -1.2076 -25.7007 0.0000 N 0 0 -0.7008 -25.0496 0.0000 C 0 0 -1.1635 -24.3666 0.0000 C 0 0 0.1227 -25.0753 0.0000 C 0 0 0.5107 -25.8046 0.0000 C 0 0 1.3345 -25.8321 0.0000 C 0 0 1.7712 -25.1312 0.0000 C 0 0 1.3782 -24.4009 0.0000 C 0 0 0.5556 -24.3770 0.0000 C 0 0 -0.9835 -26.4948 0.0000 C 0 0 -1.4902 -27.1458 0.0000 N 0 0 -1.0277 -27.8290 0.0000 C 0 0 -0.2350 -27.6001 0.0000 C 0 0 -0.2078 -26.7756 0.0000 S 0 0 -1.3084 -28.6047 0.0000 O 0 0 -4.8118 -22.9418 0.0000 Br 0 0 2.5958 -25.1573 0.0000 Br 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.69250396208679 > 5.43770713554353 $$$$ 11280715422D 1 1.00000 0.00000 0 42 45 0 0 0 999 V2000 -0.1375 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8208 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4875 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0.5375 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8208 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.5250 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1625 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 1.8792 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4875 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8375 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.5417 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 1.8792 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 2.5417 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5083 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1875 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8375 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 1.8625 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 3.2250 0.6458 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.1917 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.8625 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5375 -0.5417 0.0000 N 0 0 3 0 0 0 0 0 0 -2.1625 -1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 4.6000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2042 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 -5.5375 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2042 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2042 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1625 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 5.1750 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 4.7542 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8375 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 5.9042 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 26 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 22 1 0 0 0 28 31 1 0 0 0 29 12 1 0 0 0 30 27 1 0 0 0 31 21 1 0 0 0 32 35 1 0 0 0 33 28 1 0 0 0 34 28 1 0 0 0 35 33 1 0 0 0 36 29 1 0 0 0 37 30 2 0 0 0 38 30 1 0 0 0 39 36 1 0 0 0 40 38 2 0 0 0 41 37 1 0 0 0 42 40 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 42 41 2 0 0 0 M END > 7.69897000433602 > 7.56863623584101 $$$$ SciTegic06011109532D 29 32 0 0 0 0 999 V2000 16.2693 -2.4331 0.0000 C 0 0 16.2700 -3.2610 0.0000 C 0 0 16.9868 -3.6704 0.0000 N 0 0 17.7034 -3.2573 0.0000 C 0 0 16.9813 -2.0163 0.0000 C 0 0 16.9769 -1.1903 0.0000 N 0 0 17.6906 -0.7755 0.0000 C 0 0 18.4042 -1.1861 0.0000 C 0 0 19.1175 -0.7720 0.0000 C 0 0 19.1136 0.0549 0.0000 C 0 0 18.3904 0.4661 0.0000 C 0 0 17.6801 0.0455 0.0000 C 0 0 19.8354 -1.1796 0.0000 Cl 0 0 19.8267 0.4747 0.0000 O 0 0 20.5455 0.0644 0.0000 C 0 0 21.2545 0.4842 0.0000 C 0 0 21.9713 0.0711 0.0000 C 0 0 22.6840 0.4903 0.0000 C 0 0 22.6790 1.3173 0.0000 C 0 0 21.9553 1.7233 0.0000 C 0 0 21.2455 1.3059 0.0000 C 0 0 23.4024 0.0796 0.0000 F 0 0 15.5594 -3.6740 0.0000 C 0 0 14.8474 -3.2614 0.0000 C 0 0 14.1372 -3.6737 0.0000 C 0 0 14.1391 -4.4965 0.0000 C 0 0 14.8570 -4.9053 0.0000 C 0 0 15.5642 -4.4908 0.0000 C 0 0 17.6986 -2.4262 0.0000 N 0 0 9 13 1 0 5 6 1 0 10 14 1 0 3 4 2 0 14 15 1 0 6 7 1 0 15 16 1 0 16 17 2 0 7 8 2 0 17 18 1 0 4 29 1 0 18 19 2 0 8 9 1 0 19 20 1 0 2 3 1 0 20 21 2 0 21 16 1 0 9 10 2 0 18 22 1 0 29 5 2 0 2 23 1 0 10 11 1 0 23 24 2 0 5 1 1 0 24 25 1 0 11 12 2 0 25 26 2 0 12 7 1 0 26 27 1 0 1 2 2 0 27 28 2 0 28 23 1 0 M END > 5.92081875395237 > 5.20065945054642 $$$$ CDK 9/16/09,9:50 27 29 0 0 0 0 0 0 0 0999 V2000 18.2486 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2474 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9622 -2.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6787 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6758 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9604 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3866 -0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3834 0.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3938 -2.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9580 0.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2423 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2432 1.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5283 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8141 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8192 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5346 0.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1074 0.0716 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.0978 1.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0943 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3780 2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3720 3.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6566 4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9429 3.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9491 2.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6651 2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1026 -1.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1056 -1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 5 7 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 6 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 7 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 M END > 7.26760624017703 > 7 $$$$ SciTegic05231210502D 42 46 0 0 0 0 999 V2000 3.5109 -2.0451 0.0000 C 0 0 2.7572 -1.7095 0.0000 S 0 0 2.0036 -1.3740 0.0000 O 0 0 2.4217 -2.4632 0.0000 O 0 0 3.0928 -0.9559 0.0000 C 0 0 3.9133 -0.8696 0.0000 C 0 0 4.2488 -0.1160 0.0000 N 0 0 5.0693 -0.0297 0.0000 C 0 0 5.4049 0.7239 0.0000 C 0 0 4.9924 1.4384 0.0000 C 0 0 5.5444 2.0515 0.0000 C 0 0 6.2981 1.7160 0.0000 C 0 0 6.2119 0.8955 0.0000 O 0 0 7.0126 2.1285 0.0000 C 0 0 7.0126 2.9535 0.0000 C 0 0 7.7270 3.3660 0.0000 C 0 0 8.4415 2.9535 0.0000 C 0 0 9.1560 3.3660 0.0000 N 0 0 9.8704 2.9535 0.0000 C 0 0 9.8704 2.1285 0.0000 N 0 0 9.1560 1.7160 0.0000 C 0 0 9.1560 0.8910 0.0000 N 0 0 8.4415 0.4785 0.0000 C 0 0 7.7270 0.8910 0.0000 C 0 0 7.0126 0.4785 0.0000 C 0 0 7.0126 -0.3465 0.0000 C 0 0 6.2981 -0.7590 0.0000 O 0 0 6.2981 -1.5840 0.0000 C 0 0 5.5836 -1.9965 0.0000 C 0 0 5.5836 -2.8215 0.0000 C 0 0 4.8691 -3.2340 0.0000 C 0 0 4.1547 -2.8215 0.0000 C 0 0 4.1547 -1.9965 0.0000 C 0 0 4.8691 -1.5840 0.0000 C 0 0 7.7270 -0.7590 0.0000 C 0 0 8.4415 -0.3465 0.0000 C 0 0 7.7270 -1.5840 0.0000 C 0 0 7.7270 -2.4090 0.0000 F 0 0 8.5520 -1.5840 0.0000 F 0 0 6.9020 -1.5840 0.0000 F 0 0 8.4415 2.1285 0.0000 C 0 0 7.7270 1.7160 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 29 34 1 0 26 35 1 0 35 36 2 0 23 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 21 41 1 0 17 41 1 0 41 42 2 0 14 42 1 0 M END > 6.79588001734407 > 6.69897000433602 $$$$ 11280715202D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 5.6417 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 7.7792 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.2125 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.0542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7500 -1.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.7667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 9.1917 -2.8125 0.0000 F 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4917 -6.9542 0.0000 O 0 0 0 0 0 0 0 0 0 2.7792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 6 2 0 0 0 16 8 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 13 1 0 0 0 20 16 2 0 0 0 21 17 1 0 0 0 22 11 1 0 0 0 23 12 1 0 0 0 24 22 1 0 0 0 25 23 1 0 0 0 26 24 1 0 0 0 27 25 1 0 0 0 12 7 1 0 0 0 4 15 1 0 0 0 17 13 1 0 0 0 M END > 6.01 > 6.0087739243075 $$$$ 11280715192D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 5.6417 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 7.7500 -1.9917 0.0000 C 0 0 3 0 0 0 0 0 0 5.6417 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3542 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -4.4750 0.0000 N 0 0 0 0 0 0 0 0 0 7.7792 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4917 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.2125 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.0542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 8.4625 -1.5792 0.0000 F 0 0 0 0 0 0 0 0 0 7.0292 -1.5917 0.0000 F 0 0 0 0 0 0 0 0 0 7.7417 -1.1667 0.0000 F 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 3.4917 -6.9542 0.0000 O 0 0 0 0 0 0 0 0 0 8.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 14 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 2 1 0 0 0 10 5 1 0 0 0 11 10 3 0 0 0 12 6 1 0 0 0 13 12 2 0 0 0 14 17 2 0 0 0 15 7 2 0 0 0 16 9 1 0 0 0 17 16 1 0 0 0 18 3 1 0 0 0 19 3 1 0 0 0 20 3 1 0 0 0 21 12 1 0 0 0 22 13 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 16 2 0 0 0 26 21 1 0 0 0 27 22 1 0 0 0 13 8 1 0 0 0 5 15 1 0 0 0 23 14 1 0 0 0 M END > 5.84 > 5.83863199776503 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 0 0 999 V2000 14.3061 -3.2884 0.0000 N 0 0 0 0 0 0 0 0 0 15.0230 -2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 15.0201 -2.0437 0.0000 N 0 0 0 0 0 0 0 0 0 14.3043 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 13.5906 -2.8753 0.0000 N 0 0 3 0 0 0 0 0 0 13.5919 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 12.8078 -1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 12.3218 -2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 12.8058 -3.1290 0.0000 C 0 0 0 0 0 0 0 0 0 14.3005 -0.8086 0.0000 N 0 0 0 0 0 0 0 0 0 15.0135 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 15.7282 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 15.7155 0.8443 0.0000 C 0 0 0 0 0 0 0 0 0 15.0059 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 16.4374 0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 16.4402 -0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 17.2232 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 17.7043 0.0281 0.0000 N 0 0 0 0 0 0 0 0 0 17.2187 0.6917 0.0000 N 0 0 3 0 0 0 0 0 0 17.4711 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 18.2781 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 18.8275 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 19.6338 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 19.8869 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 19.3275 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 18.5233 2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 20.1880 0.6007 0.0000 F 0 0 0 0 0 0 0 0 0 12.5538 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 11.7465 -0.8357 0.0000 N 0 0 3 0 0 0 0 0 0 11.4952 -0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 10.6918 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 10.1351 -0.4864 0.0000 C 0 0 3 0 0 0 0 0 0 10.3874 -1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 11.1965 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 9.5445 -1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 9.5445 0.1043 0.0000 N 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 6 7 2 0 0 0 32 36 1 0 0 0 M END > 7.30102999566398 > 7.36653154442041 $$$$ SciTegic05161214222D 26 29 0 0 0 0 999 V2000 11.3486 -23.6333 0.0000 C 0 0 11.3474 -24.4607 0.0000 C 0 0 12.0622 -24.8735 0.0000 C 0 0 12.7787 -24.4602 0.0000 C 0 0 12.7758 -23.6297 0.0000 C 0 0 12.0604 -23.2205 0.0000 C 0 0 13.4902 -24.8742 0.0000 C 0 0 13.4625 -25.6991 0.0000 N 0 0 14.2382 -25.9798 0.0000 N 0 0 14.7450 -25.3288 0.0000 C 0 0 14.2823 -24.6457 0.0000 C 0 0 15.5685 -25.3544 0.0000 C 0 0 15.9566 -26.0837 0.0000 C 0 0 16.7803 -26.1113 0.0000 C 0 0 17.2170 -25.4103 0.0000 C 0 0 16.8240 -24.6801 0.0000 C 0 0 16.0015 -24.6561 0.0000 C 0 0 14.4623 -26.7740 0.0000 C 0 0 13.9556 -27.4250 0.0000 N 0 0 14.4182 -28.1081 0.0000 C 0 0 15.2108 -27.8793 0.0000 C 0 0 15.2380 -27.0547 0.0000 S 0 0 14.1374 -28.8839 0.0000 O 0 0 10.6340 -23.2210 0.0000 Br 0 0 18.0416 -25.4365 0.0000 O 0 0 18.4766 -24.7354 0.0000 C 0 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 6 1 1 0 25 26 1 0 M END > 5.09908693226233 > 5.0329202658555 $$$$ 11280715192D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 5.7792 -7.8542 0.0000 C 0 0 0 0 0 0 0 0 0 6.4917 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7792 -8.6792 0.0000 C 0 0 0 0 0 0 0 0 0 7.2042 -7.8500 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 6.5000 -9.0917 0.0000 N 0 0 0 0 0 0 0 0 0 5.0667 -9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 6.4875 -6.6167 0.0000 N 0 0 0 0 0 0 0 0 0 7.9167 -7.4292 0.0000 C 0 0 0 0 0 0 0 0 0 8.6292 -7.0167 0.0000 N 0 0 0 0 0 0 0 0 0 4.3542 -7.8625 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 7.2125 -8.6792 0.0000 C 0 0 0 0 0 0 0 0 0 7.9000 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 7.8917 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 7.2000 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 7.1917 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 7.1750 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 3.6417 -7.4500 0.0000 O 0 0 0 0 0 0 0 0 0 3.6375 -9.1000 0.0000 O 0 0 0 0 0 0 0 0 0 8.6167 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 8.6250 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 7.9125 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 8.6042 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2.9250 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2.9250 -7.8625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 5 1 0 0 0 12 11 2 0 0 0 13 6 2 0 0 0 14 17 2 0 0 0 15 14 1 0 0 0 16 8 1 0 0 0 17 16 1 0 0 0 18 15 2 0 0 0 19 11 1 0 0 0 20 12 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 16 2 0 0 0 24 15 1 0 0 0 25 20 1 0 0 0 26 19 1 0 0 0 12 7 1 0 0 0 4 13 1 0 0 0 21 14 1 0 0 0 M END > 5.13194363817696 > 5.13194363817696 $$$$ 11280714522D 1 1.00000 0.00000 0 29 31 0 0 0 999 V2000 2.7042 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 1.9917 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4167 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7125 -4.3625 0.0000 N 0 0 0 0 0 0 0 0 0 2.7000 -1.8792 0.0000 N 0 0 0 0 0 0 0 0 0 4.1292 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 4.8417 -2.2792 0.0000 N 0 0 0 0 0 0 0 0 0 1.9917 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 3.4250 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 -2.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0.5667 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5750 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2958 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.1250 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 -3.9542 0.0000 O 0 0 0 0 0 0 0 0 0 1.2792 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0.5667 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7208 -3.1292 0.0000 N 0 0 3 0 0 0 0 0 0 5.5500 -1.8750 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.0083 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.1125 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4333 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7208 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 11 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 3 0 0 0 8 2 1 0 0 0 9 12 1 0 0 0 10 2 2 0 0 0 11 3 1 0 0 0 12 13 1 0 0 0 13 10 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 15 2 0 0 0 17 14 2 0 0 0 18 9 2 0 0 0 19 8 2 0 0 0 20 17 1 0 0 0 21 13 2 0 0 0 22 24 1 0 0 0 23 20 1 0 0 0 24 16 1 0 0 0 25 26 2 0 0 0 26 14 1 0 0 0 27 25 1 0 0 0 28 22 1 0 0 0 29 22 1 0 0 0 8 4 1 0 0 0 19 21 1 0 0 0 20 27 2 0 0 0 M END > 7.4294570601181 > 5.38090666937326 $$$$ 11280714512D 1 1.00000 0.00000 0 34 37 0 0 0 999 V2000 -0.0708 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0.6417 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0.6417 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0708 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.3500 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7833 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3625 -2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7750 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9333 -4.5542 0.0000 N 0 0 3 0 0 0 0 0 0 2.0667 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9250 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3625 -5.3792 0.0000 O 0 0 0 0 0 0 0 0 0 2.7625 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 0.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.0542 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 -1.5000 -2.0792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2208 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9333 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3583 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 4 2 0 0 0 8 10 1 0 0 0 9 4 1 0 0 0 10 3 2 0 0 0 11 5 1 0 0 0 12 14 1 0 0 0 13 6 1 0 0 0 14 17 2 0 0 0 15 28 1 0 0 0 16 13 2 0 0 0 17 9 1 0 0 0 18 22 1 0 0 0 19 11 1 0 0 0 20 11 2 0 0 0 21 32 1 0 0 0 22 25 2 0 0 0 23 19 2 0 0 0 24 12 1 0 0 0 25 17 1 0 0 0 26 18 1 0 0 0 27 10 1 0 0 0 28 29 1 0 0 0 29 34 1 0 0 0 30 15 1 0 0 0 31 15 1 0 0 0 32 31 1 0 0 0 33 30 1 0 0 0 34 27 1 0 0 0 8 6 2 0 0 0 16 7 1 0 0 0 12 18 2 0 0 0 33 21 1 0 0 0 M END > 8.82390874094432 > 6.72353819582676 $$$$ 08180812472D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 16.2415 -10.9540 0.0000 C 0 0 0 0 0 0 0 0 0 16.2403 -11.7816 0.0000 N 0 0 0 0 0 0 0 0 0 16.9532 -12.1945 0.0000 C 0 0 0 0 0 0 0 0 0 17.6726 -11.7811 0.0000 N 0 0 0 0 0 0 0 0 0 17.6694 -10.9501 0.0000 C 0 0 0 0 0 0 0 0 0 16.9513 -10.5412 0.0000 C 0 0 0 0 0 0 0 0 0 18.3819 -10.5339 0.0000 N 0 0 0 0 0 0 0 0 0 16.9474 -9.7162 0.0000 C 0 0 0 0 0 0 0 0 0 17.6600 -9.3004 0.0000 N 0 0 0 0 0 0 0 0 0 17.6561 -8.4754 0.0000 O 0 0 0 0 0 0 0 0 0 18.3686 -8.0596 0.0000 C 0 0 0 0 0 0 0 0 0 15.5268 -10.5421 0.0000 N 0 0 0 0 0 0 0 0 0 14.8127 -10.9552 0.0000 C 0 0 0 0 0 0 0 0 0 14.0990 -10.5413 0.0000 C 0 0 0 0 0 0 0 0 0 13.3853 -10.9537 0.0000 C 0 0 0 0 0 0 0 0 0 13.3856 -11.7796 0.0000 C 0 0 0 0 0 0 0 0 0 14.1055 -12.1913 0.0000 C 0 0 0 0 0 0 0 0 0 14.8161 -11.7766 0.0000 C 0 0 0 0 0 0 0 0 0 12.6708 -10.5415 0.0000 Br 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 9 10 1 0 0 0 2 3 1 0 0 0 10 11 1 0 0 0 5 6 2 0 0 0 1 12 1 0 0 0 6 1 1 0 0 0 12 13 1 0 0 0 1 2 2 0 0 0 13 14 2 0 0 0 5 7 1 0 0 0 14 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 6 8 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 9 2 0 0 0 15 19 1 0 0 0 M END > 7.61978875828839 > 6.25414480482627 $$$$ SciTegic05161214222D 24 27 0 0 0 0 999 V2000 3.2777 -7.3458 0.0000 C 0 0 3.2766 -8.1732 0.0000 C 0 0 3.9914 -8.5860 0.0000 C 0 0 4.7078 -8.1727 0.0000 C 0 0 4.7050 -7.3422 0.0000 C 0 0 3.9896 -6.9330 0.0000 C 0 0 5.4194 -8.5867 0.0000 C 0 0 5.3916 -9.4116 0.0000 N 0 0 6.1674 -9.6923 0.0000 N 0 0 6.6742 -9.0413 0.0000 C 0 0 6.2115 -8.3582 0.0000 C 0 0 7.4977 -9.0669 0.0000 C 0 0 7.8857 -9.7962 0.0000 C 0 0 8.7095 -9.8238 0.0000 C 0 0 9.1462 -9.1228 0.0000 C 0 0 8.7532 -8.3926 0.0000 C 0 0 7.9306 -8.3686 0.0000 C 0 0 6.3915 -10.4865 0.0000 C 0 0 5.8848 -11.1375 0.0000 N 0 0 6.3473 -11.8206 0.0000 C 0 0 7.1400 -11.5918 0.0000 C 0 0 7.1672 -10.7672 0.0000 S 0 0 6.0666 -12.5964 0.0000 O 0 0 9.9708 -9.1490 0.0000 C 0 0 5 6 2 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 15 24 1 0 M END > 5.5185573714977 > 5.33348201944512 $$$$ 05080814032D 1 1.00000 0.00000 0 36 41 0 0 0 999 V2000 11.5293 -19.3507 0.0000 N 0 0 0 0 0 0 0 0 0 12.2463 -18.9370 0.0000 C 0 0 0 0 0 0 0 0 0 12.2434 -18.1059 0.0000 N 0 0 0 0 0 0 0 0 0 11.5275 -17.6964 0.0000 C 0 0 0 0 0 0 0 0 0 10.8139 -18.9375 0.0000 N 0 0 3 0 0 0 0 0 0 10.8152 -18.1125 0.0000 C 0 0 0 0 0 0 0 0 0 10.0310 -17.8564 0.0000 C 0 0 0 0 0 0 0 0 0 9.5450 -18.5231 0.0000 C 0 0 0 0 0 0 0 0 0 10.0290 -19.1912 0.0000 C 0 0 0 0 0 0 0 0 0 11.5237 -16.8708 0.0000 N 0 0 0 0 0 0 0 0 0 12.2368 -16.4548 0.0000 C 0 0 0 0 0 0 0 0 0 12.9515 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 12.9388 -15.2178 0.0000 C 0 0 0 0 0 0 0 0 0 12.2292 -15.6356 0.0000 C 0 0 0 0 0 0 0 0 0 13.6607 -15.6271 0.0000 C 0 0 0 0 0 0 0 0 0 13.6635 -16.4495 0.0000 C 0 0 0 0 0 0 0 0 0 14.4465 -16.7011 0.0000 C 0 0 0 0 0 0 0 0 0 14.9277 -16.0340 0.0000 N 0 0 0 0 0 0 0 0 0 14.4420 -15.3704 0.0000 N 0 0 3 0 0 0 0 0 0 14.6944 -14.5843 0.0000 C 0 0 0 0 0 0 0 0 0 15.5014 -14.4099 0.0000 C 0 0 0 0 0 0 0 0 0 16.0509 -15.0234 0.0000 C 0 0 0 0 0 0 0 0 0 16.8572 -14.8494 0.0000 C 0 0 0 0 0 0 0 0 0 17.1104 -14.0627 0.0000 C 0 0 0 0 0 0 0 0 0 16.5509 -13.4496 0.0000 C 0 0 0 0 0 0 0 0 0 15.7467 -13.6267 0.0000 C 0 0 0 0 0 0 0 0 0 17.4114 -15.4614 0.0000 F 0 0 0 0 0 0 0 0 0 9.7770 -17.0708 0.0000 C 0 0 0 0 0 0 0 0 0 8.9697 -16.8979 0.0000 N 0 0 3 0 0 0 0 0 0 8.7184 -16.1125 0.0000 C 0 0 0 0 0 0 0 0 0 7.9150 -15.9385 0.0000 C 0 0 0 0 0 0 0 0 0 7.3583 -16.5485 0.0000 C 0 0 3 0 0 0 0 0 0 7.6106 -17.3357 0.0000 C 0 0 0 0 0 0 0 0 0 8.4197 -17.5127 0.0000 C 0 0 0 0 0 0 0 0 0 6.5516 -16.3726 0.0000 N 0 0 0 0 0 0 0 0 0 5.9959 -16.9833 0.0000 C 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 4 10 1 0 0 0 21 22 2 0 0 0 5 6 1 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 2 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 12 16 1 0 0 0 23 27 1 0 0 0 5 1 1 0 0 0 7 28 1 0 0 0 15 13 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 2 3 1 0 0 0 13 14 2 0 0 0 14 11 1 0 0 0 15 16 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 3 4 2 0 0 0 32 35 1 0 0 0 6 7 2 0 0 0 35 36 1 0 0 0 M END > 7.20065945054642 > 7.26760624017703 $$$$ 11280715512D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 6.3694 -8.5375 0.0000 C 0 0 0 0 0 0 0 0 0 6.3682 -9.3648 0.0000 C 0 0 0 0 0 0 0 0 0 7.0831 -9.7777 0.0000 C 0 0 0 0 0 0 0 0 0 7.7995 -9.3644 0.0000 C 0 0 0 0 0 0 0 0 0 7.7966 -8.5338 0.0000 C 0 0 0 0 0 0 0 0 0 7.0813 -8.1247 0.0000 C 0 0 0 0 0 0 0 0 0 8.5146 -9.7757 0.0000 C 0 0 0 0 0 0 0 0 0 5.6534 -9.7768 0.0000 F 0 0 0 0 0 0 0 0 0 9.2284 -9.3621 0.0000 O 0 0 0 0 0 0 0 0 0 9.9436 -9.7735 0.0000 C 0 0 0 0 0 0 0 0 0 9.9402 -10.5969 0.0000 C 0 0 0 0 0 0 0 0 0 10.6545 -11.0082 0.0000 C 0 0 0 0 0 0 0 0 0 11.3693 -10.5945 0.0000 C 0 0 0 0 0 0 0 0 0 11.3653 -9.7653 0.0000 C 0 0 0 0 0 0 0 0 0 10.6505 -9.3577 0.0000 C 0 0 0 0 0 0 0 0 0 9.2251 -11.0084 0.0000 Cl 0 0 0 0 0 0 0 0 0 12.0849 -11.0050 0.0000 N 0 0 0 0 0 0 0 0 0 12.0873 -11.8300 0.0000 C 0 0 0 0 0 0 0 0 0 11.3725 -12.2424 0.0000 N 0 0 0 0 0 0 0 0 0 11.3745 -13.0667 0.0000 C 0 0 0 0 0 0 0 0 0 12.0907 -13.4779 0.0000 N 0 0 0 0 0 0 0 0 0 12.8008 -12.2360 0.0000 C 0 0 0 0 0 0 0 0 0 12.8057 -13.0565 0.0000 C 0 0 0 0 0 0 0 0 0 13.5128 -11.8192 0.0000 C 0 0 0 0 0 0 0 0 0 14.2250 -11.4000 0.0000 C 0 0 0 0 0 0 0 0 0 14.9375 -10.9833 0.0000 C 0 0 0 0 0 0 0 0 0 15.8269 -9.9760 0.0000 N 0 0 0 0 0 0 0 0 0 15.0226 -10.1481 0.0000 N 0 0 0 0 0 0 0 0 0 15.6842 -11.3071 0.0000 C 0 0 0 0 0 0 0 0 0 16.2363 -10.6945 0.0000 C 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 3 4 2 0 0 0 11 16 1 0 0 0 2 8 1 0 0 0 13 17 1 0 0 0 17 18 1 0 0 0 7 9 1 0 0 0 18 19 2 0 0 0 4 5 1 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 18 1 0 0 0 2 3 1 0 0 0 10 11 1 0 0 0 22 23 2 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 2 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 1 0 0 0 1 2 2 0 0 0 13 14 2 0 0 0 4 7 1 0 0 0 27 28 1 0 0 0 28 26 2 0 0 0 26 29 1 0 0 0 29 30 2 0 0 0 30 27 1 0 0 0 M END > 7.3767507096021 > 7.18045606445813 $$$$ 11280714592D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 2.7542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 -3.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0.1625 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7500 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 3.2667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1625 -3.6792 0.0000 O 0 0 0 0 0 0 0 0 0 3.7917 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8750 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -2.1875 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.2792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -0.9792 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 17 2 0 0 0 8 6 1 0 0 0 9 2 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 12 2 2 0 0 0 13 14 2 0 0 0 14 3 1 0 0 0 15 5 1 0 0 0 16 20 1 0 0 0 17 12 1 0 0 0 18 8 1 0 0 0 19 8 2 0 0 0 20 23 2 0 0 0 21 18 2 0 0 0 22 10 1 0 0 0 23 15 1 0 0 0 24 16 1 0 0 0 12 13 1 0 0 0 4 7 1 0 0 0 10 16 2 0 0 0 M END > 9.11350927482752 > 8.52287874528034 $$$$ 11280715502D 1 1.00000 0.00000 0 28 30 0 0 0 999 V2000 -0.5723 -7.1166 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5734 -7.9440 0.0000 N 0 0 0 0 0 0 0 0 0 0.1414 -8.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0.1396 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0.8550 -7.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0.8557 -7.9398 0.0000 C 0 0 0 0 0 0 0 0 0 1.5710 -8.3508 0.0000 N 0 0 0 0 0 0 0 0 0 2.2861 -7.9360 0.0000 C 0 0 0 0 0 0 0 0 0 2.2813 -7.1061 0.0000 N 0 0 0 0 0 0 0 0 0 1.5654 -6.6988 0.0000 C 0 0 0 0 0 0 0 0 0 1.5610 -5.8739 0.0000 N 0 0 0 0 0 0 0 0 0 2.2733 -5.4576 0.0000 C 0 0 0 0 0 0 0 0 0 2.9890 -5.8718 0.0000 C 0 0 0 0 0 0 0 0 0 3.7007 -5.4562 0.0000 C 0 0 0 0 0 0 0 0 0 3.6968 -4.6303 0.0000 C 0 0 0 0 0 0 0 0 0 2.9751 -4.2218 0.0000 C 0 0 0 0 0 0 0 0 0 2.2663 -4.6397 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2868 -6.7043 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0012 -7.1170 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7158 -6.7046 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0010 -7.9420 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4333 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 2.9679 -3.3968 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.4085 -4.2131 0.0000 F 0 0 0 0 0 0 0 0 0 -4.1484 -5.8801 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1495 -5.0551 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8605 -4.6436 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8596 -3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 3 6 2 0 0 0 13 14 2 0 0 0 6 7 1 0 0 0 14 15 1 0 0 0 1 2 2 0 0 0 15 16 2 0 0 0 7 8 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 10 11 1 0 0 0 15 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 M END > 8.34678748622466 > 8.26760624017703 $$$$ CDK 9/16/09,9:45 41 44 0 0 0 0 0 0 0 0999 V2000 10.4988 -13.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4975 -14.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2105 -14.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2086 -12.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9267 -13.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9277 -14.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6437 -14.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3591 -14.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3540 -13.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6375 -12.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6328 -12.0251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7794 -14.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3450 -11.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0609 -12.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7724 -11.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7683 -10.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0464 -10.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3378 -10.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0611 -12.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7729 -12.4232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4891 -12.0156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.4781 -10.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1972 -10.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9070 -10.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6260 -10.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3353 -10.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3265 -9.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6025 -9.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8961 -9.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0541 -10.7364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7841 -12.8568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0699 -13.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7792 -15.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0647 -15.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 -14.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -12.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -13.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9261 -12.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 -13.2723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4972 -12.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2127 -14.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 3 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 15 21 1 0 0 0 0 10 5 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 2 0 0 0 0 2 12 1 0 0 0 0 25 26 1 0 0 0 0 5 6 1 0 0 0 0 26 27 2 0 0 0 0 11 13 1 0 0 0 0 27 28 1 0 0 0 0 3 6 2 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 13 14 2 0 0 0 0 26 30 1 0 0 0 0 6 7 1 0 0 0 0 1 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 1 2 2 0 0 0 0 12 33 1 0 0 0 0 15 16 2 0 0 0 0 33 34 1 0 0 0 0 7 8 2 0 0 0 0 32 35 2 0 0 0 0 16 17 1 0 0 0 0 32 36 1 0 0 0 0 5 4 2 0 0 0 0 36 37 2 0 0 0 0 17 18 2 0 0 0 0 37 38 1 0 0 0 0 18 13 1 0 0 0 0 38 39 1 0 0 0 0 8 9 1 0 0 0 0 39 40 1 0 0 0 0 4 1 1 0 0 0 0 39 41 1 0 0 0 0 M END > 8.15490195998574 > 8.09691001300806 $$$$ 11280715422D 1 1.00000 0.00000 0 38 41 0 0 0 999 V2000 3.4792 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0625 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0.6375 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 3.2208 0.0000 N 0 0 3 0 0 0 0 0 0 -0.0625 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 1.9208 0.0000 S 0 0 0 0 0 0 0 0 0 4.1375 3.2333 0.0000 N 0 0 0 0 0 0 0 0 0 1.3542 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 -2.2292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7833 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6375 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2125 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 2.7750 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -0.1417 0.0000 N 0 0 0 0 0 0 0 0 0 2.7792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9208 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 3.8750 4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 1.3625 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 3.0417 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6375 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3583 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9208 -1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 2.0542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 0.2583 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7833 -0.9917 0.0000 N 0 0 3 0 0 0 0 0 0 -2.2125 -2.2292 0.0000 O 0 0 0 0 0 0 0 0 0 2.0167 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0625 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4917 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7833 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 1 2 0 0 0 8 3 2 0 0 0 9 2 2 0 0 0 10 9 1 0 0 0 11 23 2 0 0 0 12 5 2 0 0 0 13 25 1 0 0 0 14 10 1 0 0 0 15 6 1 0 0 0 16 8 1 0 0 0 17 10 2 0 0 0 18 16 3 0 0 0 19 15 2 0 0 0 20 14 1 0 0 0 21 7 1 0 0 0 22 19 1 0 0 0 23 8 1 0 0 0 24 4 1 0 0 0 25 31 1 0 0 0 26 20 1 0 0 0 27 26 2 0 0 0 28 20 2 0 0 0 29 15 1 0 0 0 30 19 1 0 0 0 31 29 2 0 0 0 32 35 1 0 0 0 33 17 1 0 0 0 34 4 1 0 0 0 35 27 1 0 0 0 36 32 1 0 0 0 37 32 1 0 0 0 38 33 1 0 0 0 21 24 2 0 0 0 22 25 2 0 0 0 11 5 1 0 0 0 17 12 1 0 0 0 M END > 7.38721614328026 > 6.80966830182971 $$$$ 11280715422D 1 1.00000 0.00000 0 49 53 0 0 0 999 V2000 0.8000 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9417 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0.2250 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3500 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3792 -1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0.2250 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9208 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 2.5167 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3500 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4958 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.0875 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7833 -0.3250 0.0000 N 0 0 3 0 0 0 0 0 0 1.9417 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9375 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 3.0792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0708 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6458 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4958 -0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3958 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4708 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 -6.0792 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 2.5042 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 0.6958 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.9292 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2208 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9250 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 4.8250 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2083 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6708 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8333 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8958 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9750 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6625 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1917 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0458 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9250 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 5.3167 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 6.0792 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 19 2 0 0 0 17 32 1 0 0 0 18 7 2 0 0 0 19 9 1 0 0 0 20 28 1 0 0 0 21 14 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 14 2 0 0 0 25 38 1 0 0 0 26 37 1 0 0 0 27 40 1 0 0 0 28 30 2 0 0 0 29 15 1 0 0 0 30 19 1 0 0 0 31 23 1 0 0 0 32 22 1 0 0 0 33 12 1 0 0 0 34 31 1 0 0 0 35 17 1 0 0 0 36 17 1 0 0 0 37 35 1 0 0 0 38 36 1 0 0 0 39 26 1 0 0 0 40 42 1 0 0 0 41 39 1 0 0 0 42 25 1 0 0 0 43 33 1 0 0 0 44 34 1 0 0 0 45 34 2 0 0 0 46 43 1 0 0 0 47 44 2 0 0 0 48 45 1 0 0 0 49 48 2 0 0 0 12 8 1 0 0 0 18 4 1 0 0 0 20 15 2 0 0 0 49 47 1 0 0 0 27 41 1 0 0 0 M END > 6.49349496759513 > 6.21968268785985 $$$$ 11280714592D 1 1.00000 0.00000 0 20 22 0 0 0 999 V2000 3.7417 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 3.7375 -2.8042 0.0000 N 0 0 0 0 0 0 0 0 0 3.2167 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 -4.6167 0.0000 N 0 0 0 0 0 0 0 0 0 4.2667 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.2542 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 -3.4042 0.0000 N 0 0 0 0 0 0 0 0 0 2.1792 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 5.8292 -2.8000 0.0000 Br 0 0 0 0 0 0 0 0 0 4.7750 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 4.2542 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 7 2 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 5 1 0 0 0 12 8 2 0 0 0 13 10 2 0 0 0 14 12 1 0 0 0 15 12 1 0 0 0 16 13 1 0 0 0 17 18 1 0 0 0 18 9 2 0 0 0 19 17 2 0 0 0 20 14 1 0 0 0 6 5 1 0 0 0 11 15 2 0 0 0 19 13 1 0 0 0 M END > 8.39794000867204 > 6.76955107862173 $$$$ SciTegic12111209592D 28 30 0 0 0 0 999 V2000 -3.1458 -13.6542 0.0000 C 0 0 -3.7750 -13.3125 0.0000 C 0 0 -2.5458 -13.3042 0.0000 C 0 0 -3.1458 -14.3667 0.0000 C 0 0 -3.7750 -12.5917 0.0000 C 0 0 -1.9208 -13.6500 0.0000 C 0 0 -2.5458 -12.5917 0.0000 C 0 0 1.1417 -12.5792 0.0000 N 0 0 -1.3208 -12.5917 0.0000 C 0 0 -1.3083 -13.3042 0.0000 C 0 0 -1.9250 -12.2375 0.0000 C 0 0 -4.3750 -13.6667 0.0000 C 0 0 -0.7083 -12.2375 0.0000 O 0 0 -0.0875 -12.5792 0.0000 C 0 0 0.5167 -12.2167 0.0000 C 0 0 -3.7625 -14.7292 0.0000 C 0 0 -4.3958 -12.2417 0.0000 C 0 0 -3.1583 -12.2375 0.0000 C 0 0 -2.5333 -14.7250 0.0000 C 0 0 1.1500 -13.2792 0.0000 C 0 0 1.7500 -12.2083 0.0000 C 0 0 -5.0083 -13.3417 0.0000 C 0 0 -3.7583 -15.4417 0.0000 C 0 0 -4.3833 -11.5542 0.0000 C 0 0 -3.1500 -11.5500 0.0000 C 0 0 -2.5250 -15.4375 0.0000 C 0 0 -3.1500 -15.7917 0.0000 C 0 0 -3.7833 -11.1917 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 3 1 0 8 15 1 0 9 11 1 0 10 6 1 0 11 7 2 0 12 2 1 0 13 9 1 0 14 13 1 0 15 14 1 0 16 4 2 0 17 5 1 0 18 5 2 0 19 4 1 0 20 8 1 0 21 8 1 0 22 12 1 0 23 16 1 0 24 17 2 0 25 18 1 0 26 19 2 0 27 26 1 0 28 25 2 0 9 10 2 0 27 23 2 0 28 24 1 0 M END > 5.44940479251067 > 5.5303252274482 $$$$ 08180812482D 1 1.00000 0.00000 0 30 33 0 0 0 999 V2000 13.3418 -2.9409 0.0000 N 0 0 0 0 0 0 0 0 0 14.0611 -2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 14.0581 -1.6964 0.0000 N 0 0 0 0 0 0 0 0 0 13.3399 -1.2876 0.0000 C 0 0 0 0 0 0 0 0 0 12.6288 -2.5280 0.0000 C 0 0 0 0 0 0 0 0 0 12.6303 -1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 11.8424 -1.4407 0.0000 C 0 0 0 0 0 0 0 0 0 11.3536 -2.1113 0.0000 N 0 0 0 0 0 0 0 0 0 11.8399 -2.7829 0.0000 N 0 0 0 0 0 0 0 0 0 11.4460 -0.7171 0.0000 O 0 0 0 0 0 0 0 0 0 10.6212 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 10.2248 0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 9.4000 0.0433 0.0000 N 0 0 0 0 0 0 0 0 0 8.9998 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 13.3367 -0.4626 0.0000 N 0 0 0 0 0 0 0 0 0 14.0495 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 14.7633 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 15.4756 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 15.4729 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 14.7518 1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 14.0423 0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 16.1852 1.1961 0.0000 O 0 0 0 0 0 0 0 0 0 16.9018 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 17.6142 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 18.3287 0.7924 0.0000 N 0 0 0 0 0 0 0 0 0 19.0405 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 19.0367 2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 18.3151 2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 17.6062 2.0246 0.0000 C 0 0 0 0 0 0 0 0 0 14.7457 2.0144 0.0000 Cl 0 0 0 0 0 0 0 0 0 4 15 1 0 0 0 3 4 2 0 0 0 15 16 1 0 0 0 6 7 1 0 0 0 16 17 2 0 0 0 7 8 2 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 18 19 2 0 0 0 9 5 1 0 0 0 19 20 1 0 0 0 4 6 1 0 0 0 20 21 2 0 0 0 21 16 1 0 0 0 7 10 1 0 0 0 19 22 1 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 1 0 0 0 1 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 1 1 0 0 0 26 27 2 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 29 24 1 0 0 0 2 3 1 0 0 0 20 30 1 0 0 0 M END > 7.76955107862173 > 8.52287874528034 $$$$ 11280715132D 1 1.00000 0.00000 0 29 31 0 0 0 999 V2000 3.0375 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 -2.7125 0.0000 N 0 0 0 0 0 0 0 0 0 3.0292 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0833 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.4375 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 3.0417 -3.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0.9625 -2.4167 0.0000 N 0 0 0 0 0 0 0 0 0 3.5625 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0750 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0.4375 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 2.0000 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5875 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 -1.8042 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.1250 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6458 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 4.0625 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2083 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 3.5417 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5792 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6875 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1708 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7333 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 7 5 3 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 14 4 1 0 0 0 15 14 2 0 0 0 16 6 2 0 0 0 17 8 2 0 0 0 18 15 1 0 0 0 19 13 2 0 0 0 20 18 1 0 0 0 21 7 1 0 0 0 22 21 1 0 0 0 23 25 2 0 0 0 24 27 1 0 0 0 25 14 1 0 0 0 26 23 1 0 0 0 27 28 1 0 0 0 28 22 1 0 0 0 29 24 1 0 0 0 10 8 1 0 0 0 19 17 1 0 0 0 26 18 2 0 0 0 M END > 7.18708664335714 > 6.93554201077308 $$$$ 11280715502D 1 1.00000 0.00000 0 23 25 0 0 0 999 V2000 -1.6764 -0.2291 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6776 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9628 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9646 0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2492 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2484 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0.4669 -1.4633 0.0000 N 0 0 0 0 0 0 0 0 0 1.1819 -1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 1.1771 -0.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0.4612 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0.4569 1.0136 0.0000 N 0 0 0 0 0 0 0 0 0 1.1691 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 1.8848 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 2.5966 1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 2.5926 2.2572 0.0000 C 0 0 0 0 0 0 0 0 0 1.8710 2.6657 0.0000 C 0 0 0 0 0 0 0 0 0 1.1621 2.2478 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3910 0.1832 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1054 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8199 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1052 -1.0545 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5375 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 1.8637 3.4907 0.0000 Br 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 2 3 2 0 0 0 11 12 1 0 0 0 5 6 1 0 0 0 12 13 2 0 0 0 3 6 1 0 0 0 13 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 1 2 1 0 0 0 15 16 1 0 0 0 7 8 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 4 1 0 0 0 1 18 1 0 0 0 8 9 2 0 0 0 18 19 1 0 0 0 4 1 2 0 0 0 19 20 1 0 0 0 9 10 1 0 0 0 19 21 2 0 0 0 10 5 2 0 0 0 20 22 3 0 0 0 16 23 1 0 0 0 M END > 8.79588001734407 > 8.72124639904717 $$$$ CDK 9/16/09,10:0 39 43 0 0 0 0 0 0 0 0999 V2000 -0.6111 -24.0803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -24.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -25.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -23.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 -22.8426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -22.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -21.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -21.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -21.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -22.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 -22.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -21.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -21.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 -21.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 -20.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 -19.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6254 -20.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 -21.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 -21.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3283 -21.6497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -22.8645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -24.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -24.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -25.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -24.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -23.8190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -24.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -25.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 -24.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 -24.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 -23.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -25.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 -25.0436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 -25.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 -25.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 -25.6765 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2773 -26.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2358 -25.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 -26.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 1 2 2 0 0 0 0 35 36 1 0 0 0 0 16 17 2 0 0 0 0 36 37 1 0 0 0 0 7 8 1 0 0 0 0 36 38 2 0 0 0 0 17 18 1 0 0 0 0 36 39 2 0 0 0 0 M END > 9 > 7.14874165128093 $$$$ CDK 9/16/09,9:49 36 40 0 0 0 0 0 0 0 0999 V2000 7.2804 -22.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7005 -23.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 -22.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 -22.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9849 -23.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2737 -23.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 -24.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -24.8498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8071 -24.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -23.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 -23.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -22.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 -21.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -21.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 -22.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -22.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 -21.9953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 -22.3171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1322 -22.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1265 -23.5566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 -23.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5570 -23.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5554 -22.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8410 -22.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2696 -22.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8385 -21.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5524 -21.0774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5498 -20.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2632 -19.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2626 -19.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5480 -18.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8323 -19.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -19.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5486 -17.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2640 -17.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2646 -16.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 31 34 1 0 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 6 7 1 0 0 0 0 35 36 1 0 0 0 0 M END > 8.04575749056067 > 8.09691001300806 $$$$ CDK 9/16/09,10:0 35 39 0 0 0 0 0 0 0 0999 V2000 -0.3087 -25.6255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -26.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -26.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -25.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -24.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -23.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -23.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -22.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 -23.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -23.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -24.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 -22.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 -23.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -22.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -21.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6100 -21.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 -21.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 -22.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -23.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 -23.1948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -24.4096 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -25.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 -26.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -26.7044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 -26.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -25.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -26.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 -26.6959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 -26.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 -25.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 -25.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 -26.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 -26.5889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -27.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 -26.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 3 23 2 0 0 0 0 29 32 1 0 0 0 0 14 15 2 0 0 0 0 32 33 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 M END > 6.91721462968355 > 6.95467702121334 $$$$ 11280715162D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 3.4250 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.4167 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7125 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 2.3708 0.0000 O 0 0 0 0 0 0 0 0 0 2.7167 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1292 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5625 -0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0.5792 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5708 -1.7667 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 9 1 0 0 0 5 1 2 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 8 14 1 0 0 0 9 12 2 0 0 0 10 2 2 0 0 0 11 5 1 0 0 0 12 6 1 0 0 0 13 3 2 0 0 0 14 17 2 0 0 0 15 2 1 0 0 0 16 4 1 0 0 0 17 12 1 0 0 0 18 11 2 0 0 0 19 3 1 0 0 0 20 8 1 0 0 0 13 18 1 0 0 0 8 4 2 0 0 0 M END > 5.30102999566398 > 6.69897000433602 $$$$ SciTegic 2D 42 47 0 0 1 0 999 V2000 7.5658 7.0125 0.0000 F 0 0 7.5658 6.1875 0.0000 C 0 0 8.2802 5.7750 0.0000 C 0 0 8.2802 4.9500 0.0000 C 0 0 7.5658 4.5375 0.0000 C 0 0 6.8513 4.9500 0.0000 C 0 0 6.1368 4.5375 0.0000 C 0 0 6.1368 3.7125 0.0000 O 0 0 5.4223 3.3000 0.0000 C 0 0 5.4223 2.4750 0.0000 C 0 0 4.7079 2.0625 0.0000 C 0 0 3.9934 2.4750 0.0000 C 0 0 3.2789 2.0625 0.0000 N 0 0 3.2789 1.2375 0.0000 C 0 0 3.9934 0.8250 0.0000 N 0 0 3.9934 0.0000 0.0000 C 0 0 3.2789 -0.4125 0.0000 N 0 0 2.5645 0.0000 0.0000 C 0 0 1.7798 -0.2549 0.0000 C 0 0 1.2949 0.4125 0.0000 C 0 0 1.7798 1.0799 0.0000 S 0 0 2.5645 0.8250 0.0000 C 0 0 0.4699 0.4125 0.0000 C 0 0 -0.3551 0.4125 0.0000 C 0 0 -1.1801 0.4125 0.0000 C 0 0 2 0 0 0 -1.6650 -0.2549 0.0000 C 0 0 -2.4496 0.0000 0.0000 C 0 0 2 0 0 0 -2.4496 0.8250 0.0000 C 0 0 -1.6650 1.0799 0.0000 N 0 0 -3.1171 -0.4849 0.0000 O 0 0 -3.0308 -1.3054 0.0000 C 0 0 -2.2772 -1.6410 0.0000 O 0 0 -3.6983 -1.7903 0.0000 N 0 0 -3.6120 -2.6108 0.0000 C 0 0 -4.2795 -3.0957 0.0000 C 0 0 -5.0332 -2.7602 0.0000 O 0 0 -5.1194 -1.9397 0.0000 C 0 0 -4.4519 -1.4548 0.0000 C 0 0 3.9934 3.3000 0.0000 C 0 0 4.7079 3.7125 0.0000 C 0 0 4.7079 4.5375 0.0000 Cl 0 0 6.8513 5.7750 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 14 22 2 0 18 22 1 0 20 23 1 0 23 24 3 0 25 24 1 6 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 27 30 1 1 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 33 38 1 0 12 39 1 0 39 40 2 0 9 40 1 0 40 41 1 0 6 42 2 0 2 42 1 0 M END > 7.18708664335714 > 7.30102999566398 $$$$ SciTegic01161211233D 43 49 0 0 0 0 999 V2000 3.8039 -25.4194 0.0000 N 0 0 4.5203 -25.0060 0.0000 C 0 0 4.5175 -24.1755 0.0000 N 0 0 3.8021 -23.7664 0.0000 C 0 0 3.0891 -25.0065 0.0000 C 0 0 3.0903 -24.1776 0.0000 C 0 0 2.3023 -23.9202 0.0000 S 0 0 1.8141 -24.5901 0.0000 C 0 0 2.3003 -25.2614 0.0000 C 0 0 3.8003 -22.9414 0.0000 N 0 0 0.9891 -24.5889 0.0000 C 0 0 0.1625 -24.5833 0.0000 C 0 0 -0.6625 -24.5777 0.0000 C 0 0 2 0 0 0 -1.1442 -23.9024 0.0000 C 0 0 -1.9306 -24.1521 0.0000 C 0 0 2 0 0 0 -1.9361 -24.9771 0.0000 C 0 0 -1.1533 -25.2372 0.0000 N 0 0 -2.6414 -23.7333 0.0000 O 0 0 -2.6345 -22.9083 0.0000 C 0 0 -3.3455 -22.4899 0.0000 N 0 0 -1.9166 -22.5018 0.0000 O 0 0 -3.3370 -21.6630 0.0000 C 0 0 -4.0439 -21.2447 0.0000 C 0 0 -4.7642 -21.6477 0.0000 O 0 0 -4.7730 -22.4736 0.0000 C 0 0 -4.0616 -22.8965 0.0000 C 0 0 4.5138 -22.5273 0.0000 C 0 0 5.2261 -22.9412 0.0000 C 0 0 5.9392 -22.5278 0.0000 C 0 0 4.5073 -21.7069 0.0000 C 0 0 5.2174 -21.2912 0.0000 C 0 0 5.9331 -21.7026 0.0000 C 0 0 6.6451 -21.2885 0.0000 C 0 0 6.6427 -20.4633 0.0000 C 0 0 5.9222 -20.0538 0.0000 C 0 0 5.2132 -20.4702 0.0000 C 0 0 7.3609 -21.6989 0.0000 O 0 0 8.0741 -21.2842 0.0000 C 0 0 8.7891 -21.6962 0.0000 N 0 0 9.5018 -21.2822 0.0000 C 0 0 9.4997 -20.4563 0.0000 C 0 0 8.7790 -20.0462 0.0000 C 0 0 8.0692 -20.4626 0.0000 C 0 0 4 6 1 0 19 21 2 0 20 22 1 0 4 10 1 0 5 6 2 0 8 11 1 0 1 2 2 0 11 12 3 0 20 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 5 1 1 0 10 27 1 0 13 12 1 1 27 28 2 0 13 14 1 0 28 29 1 0 29 32 2 0 2 3 1 0 31 30 2 0 30 27 1 0 3 4 2 0 31 32 1 0 6 7 1 0 32 33 1 0 14 15 1 0 33 34 2 0 15 16 1 0 34 35 1 0 16 17 1 0 35 36 2 0 36 31 1 0 17 13 1 0 33 37 1 0 7 8 1 0 37 38 1 0 15 18 1 6 38 39 2 0 8 9 2 0 39 40 1 0 18 19 1 0 40 41 2 0 9 5 1 0 41 42 1 0 20 19 1 0 42 43 2 0 43 38 1 0 M END > 5.97881070093006 > 6.58502665202918 $$$$ 11280715422D 1 1.00000 0.00000 0 38 41 0 0 0 999 V2000 -0.1333 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1333 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5583 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0.5917 -1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 4.2167 2.1458 0.0000 N 0 0 3 0 0 0 0 0 0 2.7042 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.2667 1.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0.5792 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2708 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 2.0042 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5583 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 0.2833 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9958 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 4.4417 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 3.4167 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 4.9000 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7000 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4208 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 1.9917 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9958 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 3.4292 0.6958 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2792 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -0.5667 0.0000 N 0 0 3 0 0 0 0 0 0 -2.2750 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1333 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8458 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5542 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2750 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9958 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 21 1 0 0 0 9 28 1 0 0 0 10 3 2 0 0 0 11 19 2 0 0 0 12 2 1 0 0 0 13 6 1 0 0 0 14 4 1 0 0 0 15 6 2 0 0 0 16 14 3 0 0 0 17 20 1 0 0 0 18 13 1 0 0 0 19 8 1 0 0 0 20 23 2 0 0 0 21 9 1 0 0 0 22 7 2 0 0 0 23 12 1 0 0 0 24 25 2 0 0 0 25 8 1 0 0 0 26 18 1 0 0 0 27 26 2 0 0 0 28 31 2 0 0 0 29 18 2 0 0 0 30 17 1 0 0 0 31 23 1 0 0 0 32 34 1 0 0 0 33 15 1 0 0 0 34 27 1 0 0 0 35 32 1 0 0 0 36 32 1 0 0 0 37 33 1 0 0 0 38 37 1 0 0 0 15 10 1 0 0 0 22 4 1 0 0 0 9 17 2 0 0 0 11 24 1 0 0 0 M END > 6.28483264215154 > 5.97674754036629 $$$$ CDK 6/4/10,11:42 23 24 0 0 0 0 0 0 0 0999 V2000 -3.8072 -2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -3.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 -3.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -2.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -2.9385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 -2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -2.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -2.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -2.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -2.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -1.9828 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -0.5554 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0177 -3.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 16 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 2 23 1 0 0 0 0 M END > 6.23657200643706 > 5.72584215073632 $$$$ 11280715522D 1 1.00000 0.00000 0 40 43 0 0 0 999 V2000 -3.5306 -19.3791 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5318 -20.2065 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8169 -20.6194 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1005 -20.2060 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1034 -19.3755 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8187 -18.9664 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3854 -20.6174 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2466 -20.6184 0.0000 F 0 0 0 0 0 0 0 0 0 -0.6716 -20.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0.0436 -20.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0.0402 -21.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0.7545 -21.8499 0.0000 C 0 0 0 0 0 0 0 0 0 1.4693 -21.4362 0.0000 C 0 0 0 0 0 0 0 0 0 1.4653 -20.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0.7505 -20.1994 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6749 -21.8500 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1849 -21.8466 0.0000 N 0 0 0 0 0 0 0 0 0 2.1873 -22.6716 0.0000 C 0 0 0 0 0 0 0 0 0 1.4725 -23.0841 0.0000 N 0 0 0 0 0 0 0 0 0 1.4745 -23.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1907 -24.3196 0.0000 N 0 0 0 0 0 0 0 0 0 2.9008 -23.0777 0.0000 C 0 0 0 0 0 0 0 0 0 2.9057 -23.8982 0.0000 C 0 0 0 0 0 0 0 0 0 3.6128 -22.6609 0.0000 C 0 0 0 0 0 0 0 0 0 4.3250 -22.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.0375 -21.8250 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 -22.2367 0.0000 C 0 0 0 0 0 0 0 0 0 6.4662 -21.8207 0.0000 C 0 0 0 0 0 0 0 0 0 6.4620 -20.9944 0.0000 C 0 0 0 0 0 0 0 0 0 5.7399 -20.5859 0.0000 C 0 0 0 0 0 0 0 0 0 5.0308 -21.0042 0.0000 C 0 0 0 0 0 0 0 0 0 7.1827 -22.2295 0.0000 N 0 0 0 0 0 0 0 0 0 7.8951 -21.8134 0.0000 C 0 0 0 0 0 0 0 0 0 8.6116 -22.2223 0.0000 C 0 0 0 0 0 0 0 0 0 7.8909 -20.9884 0.0000 O 0 0 0 0 0 0 0 0 0 9.3240 -21.8062 0.0000 C 0 0 0 0 0 0 0 0 0 10.0406 -22.2150 0.0000 S 0 0 3 0 0 0 0 0 0 10.7500 -22.6250 0.0000 C 0 0 0 0 0 0 0 0 0 10.4514 -21.4996 0.0000 O 0 0 0 0 0 0 0 0 0 9.6347 -22.9333 0.0000 O 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 19 20 2 0 0 0 9 10 1 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 18 2 0 0 0 2 3 1 0 0 0 10 11 2 0 0 0 22 23 1 0 0 0 5 6 2 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 24 25 3 0 0 0 6 1 1 0 0 0 25 26 1 0 0 0 12 13 2 0 0 0 26 27 2 0 0 0 1 2 2 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 2 0 0 0 4 7 1 0 0 0 29 30 1 0 0 0 14 15 2 0 0 0 30 31 2 0 0 0 31 26 1 0 0 0 15 10 1 0 0 0 28 32 1 0 0 0 3 4 2 0 0 0 32 33 1 0 0 0 11 16 1 0 0 0 33 34 1 0 0 0 2 8 1 0 0 0 33 35 2 0 0 0 13 17 1 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 17 18 1 0 0 0 37 38 1 0 0 0 7 9 1 0 0 0 37 39 2 0 0 0 18 19 1 0 0 0 37 40 2 0 0 0 M END > 7.30102999566398 > 7.49485002168009 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.5833 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.0667 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0.7250 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 -1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2375 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.0667 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5375 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 1.3792 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.0250 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1958 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.7292 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1958 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 1.3542 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6750 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7042 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 3.2875 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8000 -0.6417 0.0000 N 0 0 3 0 0 0 0 0 0 4.5542 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5458 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 4.0042 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 5.2667 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1458 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 5.4250 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8000 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5458 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1958 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 26 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 22 1 0 0 0 28 33 1 0 0 0 29 31 2 0 0 0 30 12 1 0 0 0 31 27 1 0 0 0 32 29 1 0 0 0 33 21 1 0 0 0 34 35 2 0 0 0 35 31 1 0 0 0 36 34 1 0 0 0 37 28 1 0 0 0 38 28 1 0 0 0 39 30 1 0 0 0 40 32 1 0 0 0 41 39 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 36 32 2 0 0 0 M END > 6.95467702121334 > 6.87942606879415 $$$$ CDK 9/16/09,9:49 35 39 0 0 0 0 0 0 0 0999 V2000 -1.2359 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 -2.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 -3.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -3.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 -3.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -4.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 -3.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 -2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -1.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7775 -1.4759 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -1.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 -2.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -3.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 -3.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 -3.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -2.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -1.7943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 -0.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 0.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 -0.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4455 -0.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 5 2 2 0 0 0 0 23 25 1 0 0 0 0 11 12 2 0 0 0 0 24 26 1 0 0 0 0 1 6 2 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 28 1 0 0 0 0 3 4 2 0 0 0 0 29 33 1 6 0 0 0 15 16 2 0 0 0 0 33 34 1 0 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 M END > 7.50863830616573 > 7.14266750356873 $$$$ SciTegic01161211252D 32 35 0 0 0 0 999 V2000 12.4768 -22.4268 0.0000 C 0 0 13.1961 -22.0134 0.0000 N 0 0 13.1930 -21.1822 0.0000 N 0 0 12.4748 -20.7733 0.0000 C 0 0 11.7637 -22.0139 0.0000 C 0 0 11.7605 -21.1892 0.0000 C 0 0 10.9758 -20.9370 0.0000 C 0 0 10.4930 -21.6066 0.0000 N 0 0 10.9803 -22.2717 0.0000 C 0 0 10.5576 -20.2258 0.0000 C 0 0 12.4707 -19.9482 0.0000 N 0 0 13.1832 -19.5323 0.0000 C 0 0 13.8987 -19.9440 0.0000 C 0 0 14.6106 -19.5288 0.0000 C 0 0 14.6070 -18.7028 0.0000 C 0 0 13.8855 -18.2939 0.0000 C 0 0 13.1764 -18.7116 0.0000 C 0 0 15.3270 -19.9381 0.0000 Cl 0 0 15.3190 -18.2858 0.0000 O 0 0 16.0360 -18.6939 0.0000 C 0 0 16.7480 -18.2768 0.0000 C 0 0 17.4640 -18.6864 0.0000 C 0 0 18.1756 -18.2701 0.0000 C 0 0 18.1709 -17.4441 0.0000 C 0 0 17.4488 -17.0364 0.0000 C 0 0 16.7402 -17.4549 0.0000 C 0 0 18.8925 -18.6786 0.0000 F 0 0 10.7286 -23.0574 0.0000 C 0 0 10.9644 -19.5080 0.0000 O 0 0 9.7325 -20.2324 0.0000 O 0 0 9.3143 -19.5213 0.0000 C 0 0 8.4892 -19.5279 0.0000 C 0 0 3 4 2 0 15 16 1 0 6 7 2 0 16 17 2 0 17 12 1 0 7 8 1 0 14 18 1 0 8 9 1 0 15 19 1 0 9 5 2 0 19 20 1 0 4 6 1 0 20 21 1 0 7 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 4 11 1 0 23 24 2 0 1 2 2 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 1 1 0 23 27 1 0 12 13 2 0 9 28 1 0 2 3 1 0 10 29 2 0 13 14 1 0 10 30 1 0 30 31 1 0 14 15 2 0 31 32 1 0 M END > 5.91721462968355 > 6.02965312376991 $$$$ CDK 9/16/09,9:56 38 42 0 0 0 0 0 0 0 0999 V2000 -4.1932 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -1.8192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 -1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 -0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 -1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 -1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -0.4784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -1.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -0.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 0.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 1.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 3.0147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 2.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7674 0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 -0.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -0.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.5684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 0.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 0.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 20 21 2 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 10 8 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 1 1 0 0 0 0 22 24 1 0 0 0 0 1 2 1 0 0 0 0 21 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 3 6 1 1 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 6 7 3 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 3 1 0 0 0 0 31 33 1 0 0 0 0 15 16 2 0 0 0 0 5 34 1 6 0 0 0 16 11 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 1 0 0 0 0 16 17 1 0 0 0 0 35 37 2 0 0 0 0 8 9 2 0 0 0 0 35 38 2 0 0 0 0 M END > 7.09151498112135 > 7.39794000867204 $$$$ SciTegic01161211272D 40 45 0 0 0 0 999 V2000 11.9410 -10.3536 0.0000 N 0 0 12.6324 -9.9112 0.0000 C 0 0 12.5923 -9.0872 0.0000 N 0 0 11.8610 -8.7055 0.0000 C 0 0 11.2100 -9.9802 0.0000 C 0 0 11.1698 -9.1516 0.0000 C 0 0 10.3693 -8.9338 0.0000 C 0 0 9.9147 -9.6278 0.0000 C 0 0 10.4344 -10.2744 0.0000 N 0 0 11.8229 -7.8814 0.0000 N 0 0 12.5176 -7.4364 0.0000 C 0 0 13.2484 -7.8179 0.0000 C 0 0 13.1672 -6.1699 0.0000 C 0 0 12.4760 -6.6164 0.0000 C 0 0 13.9050 -6.5486 0.0000 C 0 0 13.9423 -7.3718 0.0000 C 0 0 14.7367 -7.5907 0.0000 C 0 0 15.1905 -6.9028 0.0000 N 0 0 14.6764 -6.2588 0.0000 N 0 0 14.8955 -5.4635 0.0000 C 0 0 15.6939 -5.2556 0.0000 C 0 0 16.2735 -5.8465 0.0000 C 0 0 17.0712 -5.6392 0.0000 C 0 0 17.2910 -4.8431 0.0000 C 0 0 16.7069 -4.2544 0.0000 C 0 0 15.9114 -4.4649 0.0000 C 0 0 9.0907 -9.6678 0.0000 N 0 0 8.7133 -10.4014 0.0000 C 0 0 7.8893 -10.4414 0.0000 O 0 0 9.1600 -11.0951 0.0000 O 0 0 10.0767 -8.1624 0.0000 C 0 0 10.5984 -7.5233 0.0000 C 0 0 7.5119 -11.1751 0.0000 C 0 0 6.6879 -11.2151 0.0000 C 0 0 6.3105 -11.9487 0.0000 N 0 0 5.4892 -11.9838 0.0000 C 0 0 5.1117 -12.7134 0.0000 C 0 0 5.5550 -13.4096 0.0000 O 0 0 6.3801 -13.3715 0.0000 C 0 0 6.7619 -12.6372 0.0000 C 0 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 29 33 1 0 1 2 2 0 33 34 1 0 2 3 1 0 34 35 1 0 35 36 1 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 17 18 2 0 35 40 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 M END > 6.95467702121334 > 7.11350927482752 $$$$ 11280715422D 1 1.00000 0.00000 0 41 44 0 0 0 999 V2000 -0.5708 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5708 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2125 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.0667 -1.7667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2125 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4833 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 1.3375 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 1.9667 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1208 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9625 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6917 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7500 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3958 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1208 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 1.3167 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 0.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.6792 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6625 -0.6625 0.0000 N 0 0 3 0 0 0 0 0 0 5.2792 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4875 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 5.9792 2.2083 0.0000 F 0 0 0 0 0 0 0 0 0 5.1250 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 4.7292 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0375 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0333 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2917 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6625 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4875 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1208 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 11 3 0 0 0 14 10 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 7 2 0 0 0 18 9 1 0 0 0 19 24 1 0 0 0 20 14 1 0 0 0 21 20 2 0 0 0 22 19 1 0 0 0 23 14 2 0 0 0 24 26 2 0 0 0 25 15 1 0 0 0 26 18 1 0 0 0 27 22 1 0 0 0 28 37 1 0 0 0 29 34 1 0 0 0 30 27 1 0 0 0 31 12 1 0 0 0 32 29 1 0 0 0 33 35 1 0 0 0 34 36 2 0 0 0 35 30 2 0 0 0 36 30 1 0 0 0 37 21 1 0 0 0 38 28 1 0 0 0 39 28 1 0 0 0 40 31 1 0 0 0 41 40 1 0 0 0 12 8 1 0 0 0 17 4 1 0 0 0 19 15 2 0 0 0 29 33 2 0 0 0 M END > 7.19382002601611 > 7.10790539730952 $$$$ SciTegic 2D 43 47 0 0 0 0 999 V2000 -2.7872 -5.4111 0.0000 C 0 0 -3.5408 -5.0755 0.0000 S 0 0 -4.2945 -4.7399 0.0000 O 0 0 -3.8764 -5.8292 0.0000 O 0 0 -3.2053 -4.3218 0.0000 C 0 0 -2.3848 -4.2356 0.0000 C 0 0 -2.0492 -3.4819 0.0000 N 0 0 -1.2288 -3.3957 0.0000 C 0 0 -0.8932 -2.6420 0.0000 C 0 0 -1.3057 -1.9275 0.0000 C 0 0 -0.7537 -1.3144 0.0000 C 0 0 0.0000 -1.6500 0.0000 C 0 0 -0.0862 -2.4705 0.0000 O 0 0 0.7145 -1.2375 0.0000 C 0 0 0.7145 -0.4125 0.0000 C 0 0 1.4289 0.0000 0.0000 C 0 0 2.1434 -0.4125 0.0000 C 0 0 2.8579 0.0000 0.0000 N 0 0 3.5724 -0.4125 0.0000 C 0 0 3.5724 -1.2375 0.0000 N 0 0 2.8579 -1.6500 0.0000 C 0 0 2.8579 -2.4750 0.0000 N 0 0 2.1434 -2.8875 0.0000 C 0 0 1.4289 -2.4750 0.0000 C 0 0 0.7145 -2.8875 0.0000 C 0 0 0.7145 -3.7125 0.0000 C 0 0 0.0000 -4.1250 0.0000 O 0 0 0.0000 -4.9500 0.0000 C 0 0 -0.7145 -5.3625 0.0000 C 0 0 -0.7145 -6.1875 0.0000 C 0 0 -1.4289 -6.6000 0.0000 C 0 0 -2.1434 -6.1875 0.0000 C 0 0 -2.1434 -5.3625 0.0000 C 0 0 -2.8579 -4.9500 0.0000 F 0 0 -1.4289 -4.9500 0.0000 C 0 0 1.4289 -4.1250 0.0000 C 0 0 2.1434 -3.7125 0.0000 C 0 0 1.4289 -4.9500 0.0000 C 0 0 1.4289 -5.7750 0.0000 F 0 0 2.2539 -4.9500 0.0000 F 0 0 0.6039 -4.9500 0.0000 F 0 0 2.1434 -1.2375 0.0000 C 0 0 1.4289 -1.6500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 29 35 1 0 26 36 1 0 36 37 2 0 23 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 21 42 1 0 17 42 1 0 42 43 2 0 14 43 1 0 M END > 7.09691001300806 > 6.65757731917779 $$$$ SciTegic05161214222D 25 28 0 0 0 0 999 V2000 3.1277 -5.9041 0.0000 C 0 0 3.1266 -6.7315 0.0000 C 0 0 3.8414 -7.1444 0.0000 C 0 0 4.5578 -6.7310 0.0000 C 0 0 4.5550 -5.9005 0.0000 C 0 0 3.8396 -5.4914 0.0000 C 0 0 5.2694 -7.1450 0.0000 C 0 0 5.2416 -7.9699 0.0000 N 0 0 6.0174 -8.2507 0.0000 N 0 0 6.5242 -7.5996 0.0000 C 0 0 6.0615 -6.9166 0.0000 C 0 0 7.3477 -7.6253 0.0000 C 0 0 7.7357 -8.3546 0.0000 C 0 0 8.5595 -8.3821 0.0000 C 0 0 8.9962 -7.6812 0.0000 C 0 0 8.6032 -6.9509 0.0000 C 0 0 7.7806 -6.9270 0.0000 C 0 0 6.2415 -9.0448 0.0000 C 0 0 5.7348 -9.6958 0.0000 N 0 0 6.1973 -10.3790 0.0000 C 0 0 6.9900 -10.1501 0.0000 C 0 0 7.0172 -9.3256 0.0000 S 0 0 5.9166 -11.1547 0.0000 O 0 0 2.4132 -5.4918 0.0000 C 0 0 9.8208 -7.7073 0.0000 C 0 0 6 1 1 0 12 13 2 0 7 8 2 0 13 14 1 0 1 2 2 0 14 15 2 0 3 4 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 12 1 0 18 19 2 0 4 5 1 0 2 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 9 18 1 0 11 7 1 0 20 23 2 0 4 7 1 0 1 24 1 0 5 6 2 0 15 25 1 0 M END > 5.93554201077308 > 5.59859945921846 $$$$ 11280715132D 1 1.00000 0.00000 0 26 28 0 0 0 999 V2000 5.3042 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 4.7917 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8292 -3.3292 0.0000 N 0 0 0 0 0 0 0 0 0 5.2917 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 2.7042 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 4.7917 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 -4.2417 0.0000 N 0 0 0 0 0 0 0 0 0 3.2292 -3.0417 0.0000 N 0 0 0 0 0 0 0 0 0 5.8292 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 -3.9375 0.0000 O 0 0 0 0 0 0 0 0 0 1.6667 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 6.8542 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 7.3667 -2.4292 0.0000 Br 0 0 0 0 0 0 0 0 0 0.6167 -3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 6.3292 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 6.8542 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.0917 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 9 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 14 12 2 0 0 0 15 5 2 0 0 0 16 13 2 0 0 0 17 6 2 0 0 0 18 14 1 0 0 0 19 11 2 0 0 0 20 18 1 0 0 0 21 23 1 0 0 0 22 24 2 0 0 0 23 16 1 0 0 0 24 12 1 0 0 0 25 22 1 0 0 0 26 21 1 0 0 0 8 6 1 0 0 0 17 19 1 0 0 0 25 18 2 0 0 0 M END > 5.94615357314775 > 5.05394093961488 $$$$ CDK 9/16/09,9:54 32 37 0 0 0 0 0 0 0 0999 V2000 5.3262 -17.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -17.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 -18.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -16.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -17.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 -18.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 -18.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6937 -18.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 -17.6088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3606 -17.5397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5472 -18.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1751 -17.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9619 -18.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2336 -18.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 -18.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5812 -19.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3141 -19.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0007 -19.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0287 -16.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8322 -16.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 -16.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4118 -15.6736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 -16.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9767 -15.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8534 -15.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3992 -14.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -14.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 -13.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 -13.2085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -12.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6372 -11.9541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 -11.9758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 9 5 1 0 0 0 0 16 17 1 0 0 0 0 1 2 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 5 4 2 0 0 0 0 15 8 1 0 0 0 0 9 19 1 0 0 0 0 20 10 1 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 10 14 1 0 0 0 0 23 24 2 0 0 0 0 4 1 1 0 0 0 0 21 25 2 0 0 0 0 5 6 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 13 11 1 0 0 0 0 27 28 1 0 0 0 0 11 12 2 0 0 0 0 28 29 1 0 0 0 0 12 10 1 0 0 0 0 29 30 1 0 0 0 0 2 3 1 0 0 0 0 30 31 1 0 0 0 0 3 6 2 0 0 0 0 30 32 2 0 0 0 0 M END > 5.33724216831843 > 5.11350927482752 $$$$ 08180812492D 1 1.00000 0.00000 0 35 39 0 0 0 999 V2000 0.9942 -17.1802 0.0000 N 0 0 0 0 0 0 0 0 0 1.7135 -16.7668 0.0000 C 0 0 0 0 0 0 0 0 0 1.7104 -15.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0.9922 -15.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0.2813 -16.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0.2827 -15.9382 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5051 -15.6800 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9939 -16.3507 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5076 -17.0222 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9015 -14.9565 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7262 -14.9380 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1226 -14.2146 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9474 -14.1961 0.0000 N 0 0 3 0 0 0 0 0 0 -3.3475 -13.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1686 -13.4505 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6008 -14.1536 0.0000 C 0 0 3 0 0 0 0 0 0 -4.2057 -14.8789 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3784 -14.9010 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4254 -14.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0.9891 -14.7021 0.0000 N 0 0 0 0 0 0 0 0 0 1.7018 -14.2868 0.0000 C 0 0 0 0 0 0 0 0 0 2.4156 -14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1279 -14.2854 0.0000 C 0 0 0 0 0 0 0 0 0 3.1251 -13.4596 0.0000 C 0 0 0 0 0 0 0 0 0 2.4041 -13.0501 0.0000 C 0 0 0 0 0 0 0 0 0 1.6947 -13.4670 0.0000 C 0 0 0 0 0 0 0 0 0 3.8374 -13.0434 0.0000 O 0 0 0 0 0 0 0 0 0 4.5539 -13.4521 0.0000 C 0 0 0 0 0 0 0 0 0 4.5582 -14.2771 0.0000 C 0 0 0 0 0 0 0 0 0 3.8432 -14.6889 0.0000 C 0 0 0 0 0 0 0 0 0 3.8471 -15.5131 0.0000 C 0 0 0 0 0 0 0 0 0 4.5643 -15.9226 0.0000 C 0 0 0 0 0 0 0 0 0 5.2788 -15.5020 0.0000 C 0 0 0 0 0 0 0 0 0 5.2714 -14.6792 0.0000 N 0 0 0 0 0 0 0 0 0 2.3980 -12.2252 0.0000 C 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 16 19 1 0 0 0 9 5 1 0 0 0 4 20 1 0 0 0 4 6 1 0 0 0 20 21 1 0 0 0 7 10 1 0 0 0 21 22 2 0 0 0 5 6 2 0 0 0 22 23 1 0 0 0 10 11 1 0 0 0 23 24 2 0 0 0 1 2 2 0 0 0 24 25 1 0 0 0 11 12 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 5 1 1 0 0 0 24 27 1 0 0 0 12 13 1 0 0 0 27 28 1 0 0 0 13 14 1 0 0 0 28 29 1 0 0 0 2 3 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 3 4 2 0 0 0 31 32 2 0 0 0 6 7 1 0 0 0 32 33 1 0 0 0 7 8 2 0 0 0 33 34 2 0 0 0 34 29 1 0 0 0 13 18 1 0 0 0 25 35 1 0 0 0 M END > 7.74472749489669 > 8.30102999566398 $$$$ 02060813472D 1 1.00000 0.00000 0 35 40 0 0 0 999 V2000 -1.5654 -2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5654 -1.5449 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0524 -2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8215 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7839 -1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7839 -2.6228 0.0000 N 0 0 3 0 0 0 0 0 0 -0.0665 -3.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0.6465 -2.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0.6465 -1.8010 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0665 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0665 -0.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0.6465 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 1.3596 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 1.3596 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0.6465 0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 2.0726 0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 2.0726 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 2.8585 -0.4052 0.0000 C 0 0 0 0 0 0 0 0 0 3.3413 0.2618 0.0000 N 0 0 0 0 0 0 0 0 0 2.8585 0.9288 0.0000 N 0 0 3 0 0 0 0 0 0 3.1104 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 3.9251 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 4.4473 1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 5.2621 1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 5.5547 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 5.0367 2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 4.2220 2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 5.7800 0.6918 0.0000 F 0 0 0 0 0 0 0 0 0 -2.6286 -0.5874 0.0000 N 0 0 3 0 0 0 0 0 0 -2.8825 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6856 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2412 -0.2414 0.0000 N 0 0 0 0 0 0 0 0 0 -3.9880 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1791 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9364 1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 16 14 1 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 24 28 1 0 0 0 4 29 1 0 0 0 29 30 1 0 0 0 1 6 1 0 0 0 5 2 2 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 2 4 1 0 0 0 31 35 2 0 0 0 M END > 6.45593195564972 > 6.69897000433602 $$$$ CDK 9/16/09,9:20 24 26 0 0 0 0 0 0 0 0999 V2000 11.4696 -14.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4685 -15.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1842 -16.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9017 -15.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8989 -14.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1824 -14.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6128 -14.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3299 -14.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4225 -15.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2307 -15.8795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0826 -14.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6367 -15.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4401 -14.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6904 -14.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1355 -13.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3341 -13.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8113 -16.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7526 -16.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7540 -14.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7538 -13.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0386 -14.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1840 -16.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4685 -17.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8995 -17.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 8 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 9 17 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 6.39794000867204 > 5.15490195998574 $$$$ CDK 9/16/09,10:0 31 35 0 0 0 0 0 0 0 0999 V2000 14.6652 -1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6639 -2.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3769 -2.6155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3750 -0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3711 -0.1372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6551 1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9396 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2260 1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2326 0.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9487 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5091 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7971 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0802 1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0800 2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3639 2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6508 2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6584 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3751 1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9479 1.0558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.5215 -0.1591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.0936 -1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0941 -2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8822 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3686 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8813 -1.1137 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1959 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6813 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4658 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4652 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6804 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 23 2 0 0 0 0 14 15 2 0 0 0 0 6 7 2 0 0 0 0 15 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 22 4 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 27 28 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 25 27 1 0 0 0 0 M END > 8 > 6.14935376481693 $$$$ 11280715502D 1 1.00000 0.00000 0 27 29 0 0 0 999 V2000 9.6277 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 9.6266 -1.2148 0.0000 N 0 0 0 0 0 0 0 0 0 10.3414 -1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 10.3396 0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 11.0550 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 11.0557 -1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 11.7710 -1.6216 0.0000 N 0 0 0 0 0 0 0 0 0 12.4861 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 12.4813 -0.3769 0.0000 N 0 0 0 0 0 0 0 0 0 11.7654 0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 11.7610 0.8553 0.0000 N 0 0 0 0 0 0 0 0 0 12.4733 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 13.1890 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 13.9007 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 13.8968 2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 13.1751 2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 12.4663 2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 8.9132 0.0249 0.0000 N 0 0 0 0 0 0 0 0 0 8.1988 -0.3878 0.0000 C 0 0 0 0 0 0 0 0 0 7.4842 0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 8.1990 -1.2128 0.0000 O 0 0 0 0 0 0 0 0 0 6.7667 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 14.6085 2.5161 0.0000 F 0 0 0 0 0 0 0 0 0 13.1679 3.3324 0.0000 Cl 0 0 0 0 0 0 0 0 0 6.0516 0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 6.0505 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 5.3355 2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 3 6 2 0 0 0 13 14 1 0 0 0 6 7 1 0 0 0 14 15 2 0 0 0 1 2 2 0 0 0 15 16 1 0 0 0 7 8 2 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 5 4 2 0 0 0 1 18 1 0 0 0 8 9 1 0 0 0 18 19 1 0 0 0 4 1 1 0 0 0 19 20 1 0 0 0 9 10 2 0 0 0 19 21 2 0 0 0 10 5 1 0 0 0 20 22 3 0 0 0 15 23 1 0 0 0 10 11 1 0 0 0 16 24 1 0 0 0 2 3 1 0 0 0 22 25 1 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 1 0 0 0 M END > 8.76955107862173 > 8.42021640338319 $$$$ 05080814032D 1 1.00000 0.00000 0 30 34 0 0 0 999 V2000 5.2598 -19.8979 0.0000 C 0 0 0 0 0 0 0 0 0 5.1974 -18.5619 0.0000 C 0 0 0 0 0 0 0 0 0 4.7434 -19.2526 0.0000 C 0 0 0 0 0 0 0 0 0 5.9946 -18.7804 0.0000 C 0 0 0 0 0 0 0 0 0 6.0318 -19.6073 0.0000 N 0 0 3 0 0 0 0 0 0 6.7652 -19.9867 0.0000 N 0 0 0 0 0 0 0 0 0 7.4619 -19.5404 0.0000 C 0 0 0 0 0 0 0 0 0 7.4205 -18.7107 0.0000 N 0 0 0 0 0 0 0 0 0 6.6868 -18.3350 0.0000 C 0 0 0 0 0 0 0 0 0 4.9061 -17.7900 0.0000 C 0 0 0 0 0 0 0 0 0 6.6461 -17.5109 0.0000 N 0 0 0 0 0 0 0 0 0 7.3393 -17.0637 0.0000 C 0 0 0 0 0 0 0 0 0 8.0741 -17.4448 0.0000 C 0 0 0 0 0 0 0 0 0 7.9877 -15.7968 0.0000 C 0 0 0 0 0 0 0 0 0 7.2979 -16.2457 0.0000 C 0 0 0 0 0 0 0 0 0 8.7284 -16.1739 0.0000 C 0 0 0 0 0 0 0 0 0 8.7639 -16.9955 0.0000 C 0 0 0 0 0 0 0 0 0 9.5563 -17.2156 0.0000 C 0 0 0 0 0 0 0 0 0 10.0105 -16.5302 0.0000 N 0 0 0 0 0 0 0 0 0 9.4988 -15.8864 0.0000 N 0 0 3 0 0 0 0 0 0 9.7197 -15.0914 0.0000 C 0 0 0 0 0 0 0 0 0 10.5186 -14.8852 0.0000 C 0 0 0 0 0 0 0 0 0 11.0951 -15.4748 0.0000 C 0 0 0 0 0 0 0 0 0 11.8933 -15.2692 0.0000 C 0 0 0 0 0 0 0 0 0 12.1149 -14.4735 0.0000 C 0 0 0 0 0 0 0 0 0 11.5319 -13.8835 0.0000 C 0 0 0 0 0 0 0 0 0 10.7359 -14.0923 0.0000 C 0 0 0 0 0 0 0 0 0 12.4710 -15.8583 0.0000 F 0 0 0 0 0 0 0 0 0 4.0919 -17.6562 0.0000 O 0 0 0 0 0 0 0 0 0 3.8006 -16.8843 0.0000 C 0 0 0 0 0 0 0 0 0 16 14 1 0 0 0 6 7 2 0 0 0 14 15 2 0 0 0 15 12 1 0 0 0 16 17 2 0 0 0 3 1 2 0 0 0 7 8 1 0 0 0 1 5 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 20 21 1 0 0 0 2 10 1 0 0 0 21 22 1 0 0 0 4 5 1 0 0 0 22 23 2 0 0 0 9 11 1 0 0 0 23 24 1 0 0 0 4 2 2 0 0 0 24 25 2 0 0 0 11 12 1 0 0 0 25 26 1 0 0 0 5 6 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 12 13 2 0 0 0 24 28 1 0 0 0 13 17 1 0 0 0 10 29 1 0 0 0 2 3 1 0 0 0 29 30 1 0 0 0 M END > 6.46852108295774 > 6.3767507096021 $$$$ SciTegic01161211252D 62 66 0 0 0 0 999 V2000 1.0868 -2.2491 0.0000 C 0 0 0.3743 -2.2491 0.0000 C 0 0 0.1550 -2.9249 0.0000 C 0 0 0.7326 -3.3491 0.0000 O 0 0 1.3102 -2.9249 0.0000 C 0 0 1.9277 -3.2833 0.0000 C 0 0 1.9265 -3.9982 0.0000 C 0 0 2.5456 -4.3527 0.0000 C 0 0 2.5438 -2.9247 0.0000 C 0 0 3.1550 -3.2796 0.0000 C 0 0 3.1560 -3.9945 0.0000 C 0 0 3.7753 -4.3474 0.0000 N 0 0 4.3937 -3.9906 0.0000 C 0 0 4.3892 -3.2730 0.0000 N 0 0 3.7696 -2.9192 0.0000 C 0 0 3.7655 -2.2067 0.0000 N 0 0 4.3809 -1.8489 0.0000 C 0 0 4.9972 -2.2020 0.0000 C 0 0 5.6123 -1.8449 0.0000 C 0 0 5.6085 -1.1316 0.0000 C 0 0 4.9845 -0.7771 0.0000 C 0 0 4.3719 -1.1404 0.0000 C 0 0 6.2235 -0.7689 0.0000 O 0 0 6.8437 -1.1228 0.0000 C 0 0 7.4545 -0.7601 0.0000 C 0 0 4.9779 -0.0646 0.0000 Cl 0 0 8.0729 -1.1160 0.0000 C 0 0 8.6874 -0.7539 0.0000 C 0 0 8.6827 -0.0407 0.0000 C 0 0 8.0583 0.3089 0.0000 C 0 0 7.4462 -0.0511 0.0000 C 0 0 9.3074 -1.1081 0.0000 F 0 0 -0.4666 -3.2750 0.0000 C 0 0 -1.0796 -2.9088 0.0000 N 0 0 -1.6976 -3.2591 0.0000 C 0 0 -2.3106 -2.8929 0.0000 C 0 0 -2.9327 -3.2432 0.0000 S 0 0 -3.5457 -2.8770 0.0000 C 0 0 -2.5833 -3.8541 0.0000 O 0 0 -3.2958 -3.8541 0.0000 O 0 0 8.2944 -3.3583 0.0000 C 0 0 8.2932 -4.0690 0.0000 C 0 0 8.9081 -4.4235 0.0000 C 0 0 9.5203 -4.0685 0.0000 C 0 0 9.5175 -3.3547 0.0000 C 0 0 8.9063 -3.0039 0.0000 C 0 0 10.1297 -2.9985 0.0000 S 0 0 10.7443 -3.3506 0.0000 O 0 0 10.4792 -2.3792 0.0000 O 0 0 9.7708 -2.3792 0.0000 O 0 0 7.6796 -4.4228 0.0000 C 0 0 11.6319 -3.3583 0.0000 C 0 0 11.6307 -4.0690 0.0000 C 0 0 12.2456 -4.4235 0.0000 C 0 0 12.8578 -4.0685 0.0000 C 0 0 12.8550 -3.3547 0.0000 C 0 0 12.2438 -3.0039 0.0000 C 0 0 13.4672 -2.9985 0.0000 S 0 0 14.0818 -3.3506 0.0000 O 0 0 13.8167 -2.3792 0.0000 O 0 0 13.1083 -2.3792 0.0000 O 0 0 11.0171 -4.4228 0.0000 C 0 0 16 17 1 0 37 39 2 0 37 40 2 0 17 18 2 0 7 8 1 0 18 19 1 0 8 11 2 0 19 20 2 0 20 21 1 0 10 9 2 0 21 22 2 0 22 17 1 0 9 6 1 0 20 23 1 0 1 2 1 0 23 24 1 0 2 3 2 0 24 25 1 0 10 11 1 0 21 26 1 0 3 4 1 0 25 27 2 0 11 12 1 0 27 28 1 0 4 5 1 0 28 29 2 0 12 13 2 0 29 30 1 0 5 1 2 0 30 31 2 0 31 25 1 0 13 14 1 0 28 32 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 45 47 1 0 47 48 1 0 47 49 2 0 47 50 2 0 42 51 1 0 6 5 1 0 3 33 1 0 14 15 2 0 33 34 1 0 15 10 1 0 34 35 1 0 35 36 1 0 15 16 1 0 36 37 1 0 6 7 2 0 37 38 1 0 52 53 2 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 52 1 0 56 58 1 0 58 59 1 0 58 60 2 0 58 61 2 0 53 62 1 0 M END > 8 > 8.04575749056067 $$$$ SciTegic04151115542D 25 28 0 0 0 0 999 V2000 19.7178 -2.3832 0.0000 N 0 0 20.4334 -1.9703 0.0000 C 0 0 20.4306 -1.1408 0.0000 N 0 0 19.7160 -0.7321 0.0000 C 0 0 19.0039 -1.9708 0.0000 N 0 0 19.0005 -1.1429 0.0000 C 0 0 18.2127 -0.8900 0.0000 C 0 0 17.7281 -1.5620 0.0000 C 0 0 18.2175 -2.2297 0.0000 C 0 0 19.7153 0.0919 0.0000 N 0 0 20.4287 0.5045 0.0000 C 0 0 17.8094 -0.1715 0.0000 C 0 0 16.9839 -0.1665 0.0000 N 0 0 16.5767 0.5528 0.0000 C 0 0 15.7548 0.5598 0.0000 C 0 0 15.3338 -0.1507 0.0000 C 0 0 15.7410 -0.8700 0.0000 C 0 0 16.5691 -0.8787 0.0000 C 0 0 14.5098 -0.1425 0.0000 N 0 0 21.1398 0.0927 0.0000 C 0 0 21.8527 0.5046 0.0000 C 0 0 21.8524 1.3295 0.0000 C 0 0 21.1334 1.7407 0.0000 C 0 0 20.4236 1.3265 0.0000 C 0 0 22.5651 1.7430 0.0000 C 0 0 7 12 1 0 5 1 1 0 12 13 1 0 13 14 1 0 2 3 1 0 3 4 2 0 6 7 2 0 7 8 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 9 2 0 16 19 1 0 9 5 1 0 11 20 2 0 4 6 1 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 11 1 0 1 2 2 0 22 25 1 0 M END > 7.30102999566398 > 8.22184874961636 $$$$ CDK 6/4/10,11:42 18 19 0 0 0 0 0 0 0 0999 V2000 11.7402 -9.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7391 -10.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4539 -10.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1703 -10.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1675 -9.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4521 -9.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8855 -10.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5993 -10.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3144 -10.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0283 -10.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8074 -10.5866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2956 -9.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8139 -9.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0281 -9.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0726 -8.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8804 -9.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0243 -10.7434 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.4496 -8.2664 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 5 16 1 0 0 0 0 7 8 2 0 0 0 0 2 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > 5.90657831483776 > 5.42829116819131 $$$$ SciTegic01161211242D 40 45 0 0 0 0 999 V2000 1.5951 -10.3869 0.0000 N 0 0 2.2865 -9.9445 0.0000 C 0 0 2.2465 -9.1205 0.0000 N 0 0 1.5151 -8.7388 0.0000 C 0 0 0.8642 -10.0136 0.0000 C 0 0 0.8240 -9.1850 0.0000 C 0 0 0.0235 -8.9671 0.0000 C 0 0 -0.4311 -9.6611 0.0000 C 0 0 0.0885 -10.3078 0.0000 N 0 0 1.4771 -7.9147 0.0000 N 0 0 2.1718 -7.4697 0.0000 C 0 0 2.9025 -7.8512 0.0000 C 0 0 2.8214 -6.2032 0.0000 C 0 0 2.1302 -6.6497 0.0000 C 0 0 3.5591 -6.5819 0.0000 C 0 0 3.5964 -7.4051 0.0000 C 0 0 4.3909 -7.6241 0.0000 C 0 0 4.8446 -6.9361 0.0000 N 0 0 4.3305 -6.2921 0.0000 N 0 0 4.5497 -5.4968 0.0000 C 0 0 5.3481 -5.2889 0.0000 C 0 0 5.9276 -5.8799 0.0000 C 0 0 6.7254 -5.6725 0.0000 C 0 0 6.9452 -4.8764 0.0000 C 0 0 6.3611 -4.2878 0.0000 C 0 0 5.5656 -4.4982 0.0000 C 0 0 -1.2551 -9.7011 0.0000 N 0 0 -1.6325 -10.4348 0.0000 C 0 0 -2.4565 -10.4748 0.0000 O 0 0 -1.1858 -11.1284 0.0000 O 0 0 -0.2691 -8.1957 0.0000 C 0 0 0.2526 -7.5566 0.0000 C 0 0 -2.8339 -11.2084 0.0000 C 0 0 -3.6579 -11.2484 0.0000 C 0 0 -4.0353 -11.9820 0.0000 N 0 0 -4.8566 -12.0172 0.0000 C 0 0 -5.2341 -12.7467 0.0000 C 0 0 -4.7908 -13.4429 0.0000 N 0 0 -3.9657 -13.4049 0.0000 C 0 0 -3.5839 -12.6706 0.0000 C 0 0 18 19 1 0 19 15 1 0 9 5 1 0 19 20 1 0 3 4 2 0 20 21 1 0 4 10 1 0 21 22 2 0 5 6 1 0 22 23 1 0 10 11 1 0 23 24 2 0 24 25 1 0 11 12 2 0 25 26 2 0 26 21 1 0 12 16 1 0 8 27 1 0 6 4 1 0 27 28 1 0 15 13 1 0 28 29 1 0 5 1 1 0 28 30 2 0 13 14 2 0 7 31 1 0 14 11 1 0 31 32 1 0 15 16 2 0 29 33 1 0 1 2 2 0 33 34 1 0 2 3 1 0 34 35 1 0 35 36 1 0 6 7 2 0 7 8 1 0 8 9 2 0 16 17 1 0 17 18 2 0 35 40 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 M END > 7.67778070526608 > 7.74472749489669 $$$$ SciTegic04151115542D 39 43 0 0 0 0 999 V2000 -2.0806 -6.1333 0.0000 C 0 0 -2.0818 -6.9607 0.0000 C 0 0 -1.3669 -7.3735 0.0000 C 0 0 -1.3687 -5.7205 0.0000 C 0 0 -0.6534 -6.1297 0.0000 C 0 0 -0.6526 -6.9565 0.0000 C 0 0 0.0627 -7.3675 0.0000 N 0 0 0.7777 -6.9527 0.0000 C 0 0 0.7730 -6.1227 0.0000 N 0 0 0.0571 -5.7155 0.0000 C 0 0 0.0527 -4.8905 0.0000 N 0 0 0.7650 -4.4742 0.0000 C 0 0 1.4770 -4.8864 0.0000 C 0 0 2.1888 -4.4708 0.0000 C 0 0 2.1849 -3.6449 0.0000 C 0 0 1.4632 -3.2364 0.0000 C 0 0 0.7544 -3.6543 0.0000 C 0 0 2.9052 -4.8798 0.0000 Cl 0 0 2.8966 -3.2277 0.0000 O 0 0 3.6138 -3.6354 0.0000 C 0 0 4.3255 -3.2182 0.0000 C 0 0 5.0407 -3.6286 0.0000 C 0 0 5.7519 -3.2120 0.0000 C 0 0 5.7469 -2.3862 0.0000 C 0 0 5.0247 -1.9786 0.0000 C 0 0 4.3164 -2.3975 0.0000 C 0 0 6.4689 -3.6201 0.0000 F 0 0 -2.7931 -5.7211 0.0000 C 0 0 -2.7919 -4.8950 0.0000 C 0 0 -3.5057 -4.4828 0.0000 C 0 0 -4.2210 -4.8955 0.0000 C 0 0 -4.2182 -5.7248 0.0000 C 0 0 -3.5038 -6.1333 0.0000 C 0 0 -4.9361 -4.4841 0.0000 C 0 0 -4.9374 -3.6591 0.0000 C 0 0 -5.6525 -3.2477 0.0000 C 0 0 -5.6538 -2.4227 0.0000 O 0 0 -6.3670 -3.6614 0.0000 N 0 0 -7.0852 -3.2500 0.0000 O 0 0 8 9 1 0 15 19 1 0 4 1 1 0 19 20 1 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 2 0 22 23 1 0 10 11 1 0 23 24 2 0 2 3 1 0 24 25 1 0 11 12 1 0 25 26 2 0 26 21 1 0 5 6 1 0 23 27 1 0 12 13 2 0 3 6 2 0 28 29 2 0 13 14 1 0 29 30 1 0 6 7 1 0 30 31 2 0 14 15 2 0 31 32 1 0 1 2 2 0 32 33 2 0 33 28 1 0 1 28 1 0 15 16 1 0 31 34 1 0 7 8 2 0 34 35 2 0 16 17 2 0 35 36 1 0 17 12 1 0 36 37 2 0 5 4 2 0 36 38 1 0 14 18 1 0 38 39 1 0 M END > 7.74472749489669 > 7.92081875395237 $$$$ SciTegic 2D 35 38 0 0 0 0 999 V2000 -3.5724 6.1875 0.0000 C 0 0 -3.5724 5.3625 0.0000 N 0 0 -4.2868 4.9500 0.0000 C 0 0 -5.0013 5.3625 0.0000 O 0 0 -4.2868 4.1250 0.0000 C 0 0 -3.5724 3.7125 0.0000 C 0 0 -3.5724 2.8875 0.0000 C 0 0 -4.2868 2.4750 0.0000 C 0 0 -5.0013 2.8875 0.0000 C 0 0 -5.0013 3.7125 0.0000 C 0 0 -5.7158 2.4750 0.0000 C 0 0 -6.4302 2.0625 0.0000 C 0 0 -7.1447 1.6500 0.0000 C 0 0 -7.8592 2.0625 0.0000 C 0 0 -8.5737 1.6500 0.0000 N 0 0 -8.5737 0.8250 0.0000 C 0 0 -7.8592 0.4125 0.0000 N 0 0 -7.1447 0.8250 0.0000 C 0 0 -6.4302 0.4125 0.0000 N 0 0 -6.4302 -0.4125 0.0000 C 0 0 -5.7158 -0.8250 0.0000 C 0 0 -5.7158 -1.6500 0.0000 C 0 0 -6.4302 -2.0625 0.0000 C 0 0 -6.4302 -2.8875 0.0000 O 0 0 -5.7158 -3.3000 0.0000 C 0 0 -5.0013 -2.8875 0.0000 C 0 0 -5.0013 -2.0625 0.0000 C 0 0 -4.2868 -1.6500 0.0000 C 0 0 -3.5724 -2.0625 0.0000 C 0 0 -3.5724 -2.8875 0.0000 C 0 0 -2.8579 -3.3000 0.0000 F 0 0 -4.2868 -3.3000 0.0000 C 0 0 -7.1447 -1.6500 0.0000 C 0 0 -7.8592 -2.0625 0.0000 Cl 0 0 -7.1447 -0.8250 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 3 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 26 32 1 0 23 33 1 0 33 34 1 0 33 35 2 0 20 35 1 0 M END > 7.10237290870956 > 7.49485002168009 $$$$ SciTegic06011109532D 38 41 0 0 0 0 999 V2000 0.4704 -19.2901 0.0000 C 0 0 0.4712 -20.1190 0.0000 C 0 0 1.1889 -20.5290 0.0000 N 0 0 1.9064 -20.1152 0.0000 C 0 0 1.9016 -19.2832 0.0000 N 0 0 1.1833 -18.8728 0.0000 C 0 0 1.1790 -18.0457 0.0000 N 0 0 1.8936 -17.6304 0.0000 C 0 0 2.6080 -18.0416 0.0000 C 0 0 3.3222 -17.6270 0.0000 C 0 0 3.3183 -16.7990 0.0000 C 0 0 2.5943 -16.3873 0.0000 C 0 0 1.8830 -16.8084 0.0000 C 0 0 4.0411 -18.0350 0.0000 Cl 0 0 4.0324 -16.3786 0.0000 O 0 0 4.7520 -16.7895 0.0000 C 0 0 5.4619 -16.3692 0.0000 C 0 0 6.1795 -16.7827 0.0000 C 0 0 6.8932 -16.3631 0.0000 C 0 0 6.8881 -15.5351 0.0000 C 0 0 6.1635 -15.1285 0.0000 C 0 0 5.4529 -15.5464 0.0000 C 0 0 7.6125 -16.7743 0.0000 F 0 0 -0.2403 -20.5325 0.0000 C 0 0 -0.2437 -18.8811 0.0000 C 0 0 -0.9549 -19.2950 0.0000 C 0 0 -1.6691 -18.8860 0.0000 C 0 0 -0.9833 -20.0867 0.0000 C 0 0 -1.6718 -18.0630 0.0000 O 0 0 -2.3803 -19.3000 0.0000 N 0 0 -3.0944 -18.8910 0.0000 C 0 0 -3.8057 -19.3048 0.0000 C 0 0 -4.5199 -18.8959 0.0000 N 0 0 -4.5228 -18.0732 0.0000 C 0 0 -5.2328 -17.6642 0.0000 C 0 0 -5.9465 -18.0747 0.0000 O 0 0 -5.9456 -18.8987 0.0000 C 0 0 -5.2310 -19.3121 0.0000 C 0 0 8 9 2 0 18 19 1 0 4 5 1 0 19 20 2 0 9 10 1 0 20 21 1 0 2 3 1 0 21 22 2 0 22 17 1 0 10 11 2 0 19 23 1 0 5 6 2 0 2 24 1 0 11 12 1 0 1 25 1 0 6 1 1 0 25 26 2 0 12 13 2 0 26 27 1 0 13 8 1 0 26 28 1 0 1 2 2 0 27 29 2 0 10 14 1 0 27 30 1 0 6 7 1 0 30 31 1 0 11 15 1 0 31 32 1 0 3 4 2 0 32 33 1 0 33 34 1 0 15 16 1 0 7 8 1 0 16 17 1 0 17 18 2 0 33 38 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 M END > 7.55284196865778 > 7.09151498112135 $$$$ SciTegic01161211263D 45 51 0 0 0 0 999 V2000 -3.4764 -2.7541 0.0000 N 0 0 -3.4776 -3.5815 0.0000 C 0 0 -2.7628 -3.9944 0.0000 N 0 0 -2.7646 -2.3414 0.0000 C 0 0 -2.0492 -2.7505 0.0000 C 0 0 -2.0443 -3.5815 0.0000 C 0 0 -1.2524 -3.8337 0.0000 N 0 0 -0.7679 -3.1585 0.0000 N 0 0 -1.2603 -2.4891 0.0000 C 0 0 -2.7670 -1.5164 0.0000 N 0 0 -1.0122 -1.7075 0.0000 C 0 0 -0.2048 -1.5323 0.0000 C 0 0 -1.3199 -0.3160 0.0000 C 0 0 -1.5665 -1.1011 0.0000 C 0 0 -0.9952 -4.6146 0.0000 C 0 0 2 0 0 0 -1.5457 -5.2303 0.0000 C 0 0 -1.2892 -6.0106 0.0000 C 0 0 -0.4818 -6.1817 0.0000 C 0 0 2 0 0 0 0.0688 -5.5660 0.0000 C 0 0 -0.1881 -4.7792 0.0000 C 0 0 -0.2260 -6.9602 0.0000 N 0 0 -0.7789 -7.5739 0.0000 C 0 0 -0.5254 -8.3551 0.0000 C 0 0 0.2814 -8.5293 0.0000 N 0 0 0.8343 -7.9157 0.0000 C 0 0 0.5804 -7.1279 0.0000 C 0 0 -0.5103 -0.1362 0.0000 C 0 0 0.0402 -0.7460 0.0000 C 0 0 0.7903 -0.4109 0.0000 N 0 0 0.7034 0.4061 0.0000 C 0 0 -0.1005 0.5757 0.0000 N 0 0 1.3157 0.9590 0.0000 C 0 0 2.1007 0.7052 0.0000 C 0 0 2.2695 -0.1002 0.0000 C 0 0 3.0537 -0.3542 0.0000 C 0 0 3.6669 0.1990 0.0000 C 0 0 3.4908 1.0093 0.0000 C 0 0 2.7069 1.2595 0.0000 C 0 0 2.5301 2.0653 0.0000 O 0 0 3.1396 2.6213 0.0000 C 0 0 0.5350 -9.3143 0.0000 C 0 0 -0.0181 -9.9265 0.0000 O 0 0 1.3416 -9.4873 0.0000 O 0 0 -0.8248 -9.7535 0.0000 C 0 0 -1.3779 -10.3657 0.0000 C 0 0 21 22 1 0 4 1 1 0 4 10 1 0 5 6 1 0 11 12 2 0 12 28 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 18 21 1 1 27 28 2 0 2 3 1 0 27 13 1 0 3 6 2 0 13 14 2 0 14 11 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 27 1 0 9 11 1 0 30 32 1 0 15 16 1 0 32 33 1 0 1 2 2 0 33 34 2 0 5 4 2 0 34 35 1 0 6 7 1 0 35 36 2 0 7 8 1 0 36 37 1 0 8 9 2 0 37 38 2 0 38 33 1 0 9 5 1 0 38 39 1 0 15 20 1 0 39 40 1 0 16 17 1 0 24 41 1 0 17 18 1 0 41 42 1 0 18 19 1 0 41 43 2 0 19 20 1 0 42 44 1 0 15 7 1 6 44 45 1 0 M END > 6.2839966563652 > 6.56863623584101 $$$$ 08180812472D 1 1.00000 0.00000 0 28 31 0 0 0 999 V2000 15.1842 -16.6571 0.0000 C 0 0 0 0 0 0 0 0 0 15.1830 -17.4848 0.0000 N 0 0 0 0 0 0 0 0 0 15.8960 -17.8978 0.0000 C 0 0 0 0 0 0 0 0 0 16.6154 -17.4843 0.0000 N 0 0 0 0 0 0 0 0 0 16.6122 -16.6532 0.0000 C 0 0 0 0 0 0 0 0 0 15.8940 -16.2444 0.0000 C 0 0 0 0 0 0 0 0 0 17.3248 -16.2371 0.0000 N 0 0 0 0 0 0 0 0 0 15.8901 -15.4193 0.0000 C 0 0 0 0 0 0 0 0 0 16.6028 -15.0034 0.0000 N 0 0 0 0 0 0 0 0 0 16.5989 -14.1783 0.0000 O 0 0 0 0 0 0 0 0 0 17.3115 -13.7625 0.0000 C 0 0 0 0 0 0 0 0 0 14.4694 -16.2453 0.0000 N 0 0 0 0 0 0 0 0 0 13.7552 -16.6583 0.0000 C 0 0 0 0 0 0 0 0 0 13.0415 -16.2444 0.0000 C 0 0 0 0 0 0 0 0 0 13.0480 -17.8946 0.0000 C 0 0 0 0 0 0 0 0 0 13.7586 -17.4798 0.0000 C 0 0 0 0 0 0 0 0 0 12.3281 -17.4829 0.0000 C 0 0 0 0 0 0 0 0 0 12.3235 -16.6591 0.0000 C 0 0 0 0 0 0 0 0 0 11.5387 -16.4087 0.0000 C 0 0 0 0 0 0 0 0 0 11.0581 -17.0778 0.0000 N 0 0 0 0 0 0 0 0 0 11.5460 -17.7415 0.0000 N 0 0 3 0 0 0 0 0 0 11.1281 -18.4541 0.0000 C 0 0 0 0 0 0 0 0 0 10.3030 -18.4487 0.0000 C 0 0 0 0 0 0 0 0 0 9.8992 -17.7301 0.0000 C 0 0 0 0 0 0 0 0 0 9.0749 -17.7242 0.0000 C 0 0 0 0 0 0 0 0 0 8.6568 -18.4366 0.0000 C 0 0 0 0 0 0 0 0 0 9.0691 -19.1562 0.0000 C 0 0 0 0 0 0 0 0 0 9.8921 -19.1584 0.0000 C 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 5 7 1 0 0 0 17 15 1 0 0 0 3 4 2 0 0 0 15 16 2 0 0 0 16 13 1 0 0 0 17 18 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 4 5 1 0 0 0 9 10 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 17 1 0 0 0 2 3 1 0 0 0 21 22 1 0 0 0 10 11 1 0 0 0 22 23 1 0 0 0 5 6 2 0 0 0 23 24 2 0 0 0 1 12 1 0 0 0 24 25 1 0 0 0 6 1 1 0 0 0 25 26 2 0 0 0 12 13 1 0 0 0 26 27 1 0 0 0 1 2 2 0 0 0 27 28 2 0 0 0 28 23 1 0 0 0 M END > 7.35654732351381 > 7.65757731917779 $$$$ SciTegic 2D 39 43 0 0 1 0 999 V2000 -5.9330 -1.4092 0.0000 C 0 0 -5.1793 -1.7447 0.0000 N 0 0 -5.0931 -2.5652 0.0000 C 0 0 -4.5119 -1.2598 0.0000 C 0 0 -4.5981 -0.4393 0.0000 O 0 0 -3.7582 -1.5954 0.0000 O 0 0 -3.0907 -1.1104 0.0000 C 0 0 1 0 0 0 -3.0907 -0.2854 0.0000 C 0 0 -2.3061 -0.0305 0.0000 N 0 0 -1.8212 -0.6979 0.0000 C 0 0 1 0 0 0 -2.3061 -1.3654 0.0000 C 0 0 -0.9962 -0.6979 0.0000 C 0 0 -0.1712 -0.6979 0.0000 C 0 0 0.6538 -0.6979 0.0000 C 0 0 1.1387 -0.0305 0.0000 C 0 0 1.9233 -0.2854 0.0000 C 0 0 2.6378 0.1271 0.0000 N 0 0 3.3523 -0.2854 0.0000 C 0 0 3.3523 -1.1104 0.0000 N 0 0 2.6378 -1.5229 0.0000 C 0 0 2.6378 -2.3479 0.0000 N 0 0 1.9233 -2.7604 0.0000 C 0 0 1.9233 -3.5854 0.0000 C 0 0 1.2089 -3.9979 0.0000 C 0 0 0.4944 -3.5854 0.0000 C 0 0 -0.2201 -3.9979 0.0000 O 0 0 -0.2201 -4.8229 0.0000 C 0 0 0.4944 -5.2354 0.0000 C 0 0 1.2089 -4.8229 0.0000 C 0 0 1.9233 -5.2354 0.0000 C 0 0 1.9233 -6.0604 0.0000 C 0 0 1.2089 -6.4729 0.0000 C 0 0 1.2089 -7.2979 0.0000 F 0 0 0.4944 -6.0604 0.0000 C 0 0 0.4944 -2.7604 0.0000 C 0 0 -0.2201 -2.3479 0.0000 Cl 0 0 1.2089 -2.3479 0.0000 C 0 0 1.9233 -1.1104 0.0000 C 0 0 1.1387 -1.3654 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 10 12 1 6 12 13 3 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 2 0 28 34 1 0 25 35 1 0 35 36 1 0 35 37 2 0 22 37 1 0 20 38 2 0 16 38 1 0 38 39 1 0 14 39 1 0 M END > 7.55284196865778 > 8 $$$$