6603872 -OEChem-04162419363D 62 63 0 0 0 0 0 0 0999 V2000 -1.4028 0.8787 -1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3404 -0.9174 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 1.0897 0.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -2.3894 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -2.4178 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -1.1003 -2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.7361 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -0.7892 -2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -1.0363 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 -3.8624 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -1.5981 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -1.9001 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 -0.4129 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -0.9159 2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 0.4425 1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 1.0750 2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 1.1611 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 2.5050 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 3.1167 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 2.5292 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 1.7721 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 2.8625 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 1.1756 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 0.5770 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 0.5701 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 0.0933 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5791 0.0650 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 -0.4117 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0731 -0.4260 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 -2.6666 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -3.2124 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -0.2970 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 -1.1451 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -1.3998 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 0.2588 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -4.4404 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -4.3447 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -3.9563 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -1.9941 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -1.6559 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -0.5709 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -2.8652 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 0.6659 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 -0.7705 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -0.8183 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 -1.1331 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 1.7327 3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 0.3082 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 1.6440 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.6629 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 3.0496 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 4.1222 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 1.6709 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 2.0420 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 3.7554 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 3.0954 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8952 1.4217 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 0.9500 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 0.0655 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 0.0598 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 -0.7940 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7520 -0.8497 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 1 0 0 0 0 2 62 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 M END > 6603872 > 1 > 2 1 > 37 1 -0.57 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.14 22 0.14 23 0.62 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.55 4 0.14 42 0.15 46 0.15 50 0.15 51 0.15 52 0.15 53 0.15 57 0.37 58 0.15 59 0.15 60 0.15 61 0.15 62 0.45 7 -0.14 8 0.14 9 -0.28 > 7.8 > 8 1 1 acceptor 1 16 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 donor 3 4 10 11 hydrophobe 6 24 25 26 27 28 29 rings 6 4 5 6 7 8 9 rings > 29 > 0 > 0 > 4 > 0 > 0 > 1 > 4 > 0064C46000000002 > 132.4188 > 40.596 > 10076449 9 18130795496045797582 12035758 1 17773577366468195962 12422481 6 18269817788129604600 12467345 10 16988847159336114339 12553582 1 18335712594003645087 12596602 18 17275105037951405091 12633257 1 18261099824857601618 12778500 126 15984556498437517707 13464513 79 18341901762167939716 14840074 17 18411694421976282405 15183329 4 13551185577226542615 17349148 13 18409454691542769433 17492 54 17971786413095083220 1813 80 18260834774099977589 19301679 30 18335433383229586857 19438510 23 15767781356161914120 1979834 28 18342173358419228467 20511986 3 17775559832977074029 20626108 58 16877948191786679911 20691752 17 18337941364250194774 20764821 26 18118703221128244379 21197605 99 18124034795808184763 21421861 104 18270978864109304009 23559900 14 15409239213053692357 3633792 109 18342452618363939037 404807 78 16589456256501263747 427121 178 17703782652763327680 4340502 62 18060415862875597233 465052 167 18040712597305039097 513532 50 17131847481571919684 6287921 2 17774725259884196359 6669772 16 17460613647214944164 > 580.09 11.77 3.46 2.23 23.52 0.22 -0.32 0.75 5.92 -3.21 -0.9 -1.66 0.02 0.37 > 1215.406 > 326.3 > 2 5 10 $$$$