59110234 -OEChem-04232412573D 58 61 0 0 0 0 0 0 0999 V2000 3.9988 1.8186 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 -1.0317 -1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 -3.1160 0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 0.8031 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 -1.2612 2.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.4621 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -1.3655 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 0.7049 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -0.6333 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -0.7108 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9487 -2.8331 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -0.6395 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 1.9272 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 2.0173 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -1.1624 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 -0.2358 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 3.1003 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -3.2842 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 3.1589 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -0.9891 -2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 0.1323 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 -0.1818 -2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 -0.9351 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 -1.9656 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 -0.5315 -3.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 2.5258 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 -0.8375 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 1.4562 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.3644 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5142 -0.4835 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 1.8103 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4827 0.8404 2.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -0.0103 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -1.7082 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 -3.1940 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -3.3332 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 2.0162 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 4.0449 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -2.8610 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -4.3750 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -2.9792 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 4.1233 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 -1.3278 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3597 0.1302 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -1.2115 -4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 -0.4904 -4.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 3.5974 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 2.1313 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 -1.8743 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 2.2262 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4603 1.3057 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4725 2.7489 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 2.8955 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 -1.2387 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 2.8413 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -0.2998 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 -1.6842 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 1.1162 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 24 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 24 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 14 37 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 31 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 58 1 0 0 0 0 M END > 59110234 > 1 > 1 17 8 42 38 19 10 27 37 13 34 20 48 26 32 21 3 15 25 47 43 29 33 4 44 11 35 28 41 12 31 14 16 46 9 45 22 18 49 24 36 7 5 39 6 23 30 2 40 > 42 1 -0.36 10 0.32 11 0.18 12 -0.14 13 0.12 14 -0.18 15 0.66 17 -0.15 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 0.63 25 -0.15 26 0.28 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 37 0.15 38 0.15 4 0.33 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.8 50 0.15 54 0.15 55 0.15 56 0.37 57 0.37 58 0.15 6 -0.33 7 -0.18 8 -0.2 9 -0.09 > 8 > 10 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 4 6 7 8 9 rings 6 12 16 20 22 23 25 rings 6 21 27 28 30 31 32 rings 6 4 8 13 14 17 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0385F35A00000001 > 87.0709 > 50.849 > 10165383 225 17679326279444665037 10369192 42 17316497385550421052 10906281 52 18196383722184289452 11049842 53 16916802759443053789 11135926 11 18334572491125530580 11331351 85 17629200412767323410 12422481 6 17915465995334831805 12553582 1 18337950087123395070 12633257 1 18334306348939597307 13140716 1 18335139808549158122 13583140 156 16661187265383644657 13782708 43 17313107432325003619 14415361 192 16620709552382892999 14950920 106 18335152985845997435 14955137 171 18128833966141009731 15021287 119 18271805662002750270 15081414 286 18409171038954829876 15324884 4 17241309382964977189 16994733 274 16486405633759522048 17818456 19 17345761771922424857 20511986 3 18131628980660446897 20739085 24 18334870389308315536 21033648 29 17167855353341120183 21033650 10 16414921958087662591 21421861 104 18409446973713534768 21756936 100 18058739133787374355 22122407 14 18266178336634943149 22182313 1 17604136095354049140 23559900 14 15648158673941649962 24771293 8 18130776898789764376 25147074 1 18131625703351979693 460360 51 18113889417103006500 5104073 3 18337685156550353617 633830 44 18341898488970642470 9849439 229 16055213259655149665 > 630.97 12.71 3.48 2.57 0.12 0.43 1.2 3.16 -5.26 -4.97 -0.98 4.99 -0.96 -2.59 > 1383.8 > 341.7 > 2 5 10 $$$$