53384710 -OEChem-04252423283D 51 53 0 0 0 0 0 0 0999 V2000 -4.0346 -2.9469 -0.5763 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 2.1004 -0.3811 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 0.4270 1.4570 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 1.3676 2.8878 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -0.3188 -0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 1.1614 -2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -0.3849 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 0.3083 -0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 1.1917 0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 1.3518 0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 -0.9088 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 -0.1297 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 0.0538 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 0.8329 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8334 -1.3050 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5238 -1.5204 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8080 -0.7504 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 0.7849 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 1.9013 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 1.0268 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 1.0995 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 0.4801 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 0.0872 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1894 -0.4636 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3165 -1.8369 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2538 0.3884 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5081 -2.3583 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4455 -0.1330 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5725 -1.5064 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 -1.0096 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 -1.8982 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 -1.0649 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 0.3630 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 -0.3958 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 0.9910 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 1.8214 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 0.9586 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 -2.2849 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4767 -2.0446 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -2.1444 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7472 -0.5705 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7518 -1.3080 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4376 -0.8519 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0527 0.3013 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 2.1234 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 2.4531 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 2.6009 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 0.1598 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6248 -3.4258 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2852 0.5161 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5002 -1.9123 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 21 2 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 9 45 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 48 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 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 53384710 > 1 > 1 13 6 18 20 12 7 9 17 10 8 14 3 2 21 11 5 22 19 15 4 16 > 32 1 -0.18 10 -0.42 11 0.27 12 0.27 13 0.27 14 0.27 15 0.27 18 0.57 19 0.36 2 -0.18 20 0.62 21 0.58 22 0.12 23 -0.18 24 0.03 25 0.18 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.24 4 -0.38 45 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.81 8 -0.55 9 -0.42 > 7.6 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 15 16 17 hydrophobe 5 3 10 20 21 22 rings 6 24 25 26 27 28 29 rings 6 7 8 11 12 13 14 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032E960600000001 > 59.7285 > 45.671 > 10 15 15698277811871450296 10299344 5 18113338604657916220 106641 1 13542462086236268621 10670039 82 14418124098183490143 10674148 151 18040995142293089393 11135926 11 18410284792572898879 11524674 6 17704071824385217783 117089 54 17390801325263573347 11991303 11 13479141224019115945 12166972 35 18336548308387328900 12539745 222 18343587326906165537 13540713 4 15552785935763145028 13540713 5 15431977100135572273 13668630 136 18409449164072781766 13782708 43 18199463445552498207 13885169 127 18410011005328963885 13911987 19 14273447094611231761 14068700 675 18333170570012225564 14420673 8 18410575132762768247 14856354 85 18334294284592305159 14931854 50 15791724192292497260 15183329 4 15791726403889425176 15188451 53 18202567272266960880 15198563 99 15430304811758653263 15230672 131 18409726257967163667 15352257 5 18409448085461445206 15419008 91 18270098176596712344 1577012 14 14490460946447153716 15961568 22 8646500626234810155 1818759 1 18341337730141593214 18643901 69 18187367618575672503 2026 5 18410854395747555515 21150785 3 14996283621795496574 21267235 1 18411139138871657292 21756936 100 8574426504803797241 21792934 111 16487254357049661681 22224240 67 13686297976056047828 23522609 53 17824006500808251685 23559900 14 18199743829660581857 23576562 1 12252485382895098979 24771293 8 12823296810274262377 3004659 81 18040996263142162812 3178227 256 17632856439279524318 3383291 50 17346320418635536311 4107672 100 18041554755210006645 5265222 85 18268156542403902031 5381727 24 17988926692125025231 54039377 194 17894635885582070531 559249 180 18410572895084345831 57527585 21 12398228982758798571 58083652 198 16558458756024110945 5937810 71 12613020670709031479 6009941 240 18201157655505885633 636775 72 10951780668489514339 9953998 17 14764343842701930887 > 576.58 26.61 2.21 1.64 33.9 0.95 -0.7 15.77 0.05 -3.25 -0.22 0.97 -0.65 -0.03 > 1169.463 > 339.9 > 2 5 10 $$$$