173183 -OEChem-04162400543D 77 80 0 1 0 0 0 0 0999 V2000 7.9588 0.2879 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 0.2288 -0.8795 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2462 -1.0008 -0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7615 -0.9340 -0.5429 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3260 0.3501 0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9546 -0.1989 -0.5548 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0055 1.4571 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 0.4856 -0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5265 -2.1840 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 1.6259 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -1.6986 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -2.1804 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 0.6035 -1.2173 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3131 0.4524 -2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -0.8600 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 1.5271 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 -2.0281 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 0.9566 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 -0.8351 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 1.5713 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 0.0259 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5379 0.1936 1.3220 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9379 2.0845 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6866 -0.0152 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0726 -0.5794 1.0804 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2651 0.1093 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1957 -0.5517 2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6099 -0.5182 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3284 1.6245 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 -1.0379 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -0.9074 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 0.2112 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.1291 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 1.3660 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 2.3895 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 -3.0824 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -2.4327 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 1.9415 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 2.4542 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 -1.8666 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -2.2662 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 -3.0344 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -2.4352 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 0.5261 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 1.3763 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 0.5366 -2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -0.3641 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 1.3028 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 2.5332 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -2.9472 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 0.3106 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 1.9805 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 0.9591 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4836 -1.8193 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5603 -0.6186 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3939 1.9631 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2670 2.2789 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 0.6436 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5629 -0.9824 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2252 -0.1187 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 2.6022 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 2.5976 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 2.2347 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 -0.6530 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 0.9871 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 -1.6369 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3111 -0.5956 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1550 -0.0702 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1010 -1.0622 2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2103 0.4719 2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3474 -1.0681 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5790 -1.6074 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4070 -0.1439 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8924 -0.2793 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1643 2.0536 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4769 1.8807 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4182 2.1217 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > 173183 > 0.8 > 2 3 1 7 5 4 6 > 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 50 0.15 67 0.4 8 0.14 > 7 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 13 21 24 25 26 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings > 29 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 0002A47F00000002 > 89.2731 > 50.856 > 10 15 18333448772286620736 10299344 5 13045940201422234507 106641 1 18343020013091689987 10693767 8 7853588897990308112 11456790 92 18272080574801923664 11578080 2 17416387982436429690 11646440 116 18413388739699302704 12035758 1 18334575762983151362 12166972 35 13623531259826192582 12236239 1 17418087728354371062 13073987 5 18337387124068533960 13140716 1 18195240251101618780 13540713 4 18120369857195718279 13668630 136 11530484423958848993 13673619 4 15357693102393204981 13782708 43 16443062794190255074 13811026 1 18187364333848525369 14251764 18 17846212284923371589 14341114 176 18409731746686805125 14849402 71 17917426588145738025 15131766 46 16228602097720246759 15183329 4 9799696991578618815 15188451 53 16153425051982300967 15475509 35 17168695316280812794 20028762 73 12107780809474081808 20105231 36 18336267860867982146 21150785 3 12035448337644565346 21267235 1 18337112272532878190 21403212 168 18272367568827536879 21424621 283 15698007318757025639 21521239 73 7925912577677526273 21623969 137 18334579031469224267 21637258 2 15285637711620803655 21781051 124 17895207597237322274 21792934 111 18334009467767379133 22122407 14 17203334467460465923 22149856 69 18337405846353353529 22224240 67 18342458149675486079 22956985 138 14781487308181137114 23559900 14 18272076220422496236 23576562 1 11455304251220917777 249057 3 9583512127210206297 2838139 119 14908178634455065761 29717793 49 11458423522685437002 3009799 131 10087640394736635895 3178227 256 18409166628049387920 4093350 32 16988844965272802494 4325135 7 12035445034392773659 4340502 62 17967531268335008938 465052 167 17167864183983680516 5104073 3 18190454965616749112 5283156 175 13479131285759716627 5385378 56 18130790027634765822 59682541 35 18334012830283459097 > 590.94 21.17 1.98 1.61 17.91 0.26 0.11 -2.27 13.24 -0.91 -0.19 0.89 -0.11 0.83 > 1222.698 > 338.2 > 2 5 10 $$$$