6436872 -OEChem-03282412483D 73 76 0 1 0 0 0 0 0999 V2000 6.5204 -0.3987 2.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -0.3098 0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4092 0.8935 -0.5466 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7559 -0.0390 -0.4139 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5747 -0.4250 -0.1706 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2975 -1.6319 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 0.9314 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 2.0810 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -0.3354 -0.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9265 1.4886 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 -1.4868 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -0.2941 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -0.8272 0.2529 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7346 0.9338 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 -1.6056 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 2.0465 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 -0.2645 -2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 1.9990 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 0.9892 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 -1.5224 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 -0.2967 0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6605 -2.3323 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 -0.4253 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2039 0.1117 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 0.5270 -0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7093 -0.2579 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6814 2.0441 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5678 -1.7734 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0724 0.1803 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 0.7674 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 -0.2549 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -0.7368 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -2.0465 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -2.3920 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 2.8801 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 2.5146 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 1.7617 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 1.8985 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -2.4682 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -1.2226 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 0.5902 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -1.1704 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -0.3048 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 -0.6204 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 -2.4880 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -1.7978 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 3.0254 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -0.0933 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 -1.1971 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 0.5490 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 2.9042 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 1.1806 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 1.8295 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7446 -2.4325 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7049 -1.4981 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -0.2411 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 -2.6016 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -2.8823 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -2.7120 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -0.5852 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 0.2725 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -1.2201 2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5513 0.3165 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7105 -0.0549 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5392 2.4296 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 2.5678 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8094 2.3179 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4206 -2.3013 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5194 -2.0381 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6667 -2.1568 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1055 0.0836 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8784 -0.4328 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2960 1.2188 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 62 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 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 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 44 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > 6436872 > 0.8 > 1 12 18 10 14 16 11 9 5 8 13 17 4 6 3 7 2 15 > 19 1 -0.68 13 0.14 14 -0.28 16 -0.15 18 -0.15 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 3 0.14 47 0.15 5 0.14 51 0.15 60 0.15 61 0.15 62 0.4 7 -0.28 9 0.14 > 5.8 > 9 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 2 3 4 8 10 rings 6 2 3 5 6 7 11 rings 6 5 7 9 14 16 18 rings 6 9 14 15 19 20 21 rings > 29 > 8 > 0 > 1 > 0 > 0 > 1 > 1 > 0062380800000001 > 86.6028 > 45.775 > 10 15 18335701671538061224 10050765 1 18120940774513848511 10162869 55 17988914605374664493 11135926 11 18411689977366113703 11456790 92 18410006607593300168 11578080 2 17058069245945728552 11719270 70 18201720643523312078 11991303 11 13912617086321038329 12236239 1 17703792526861382327 12516196 113 17704073997263778153 12838862 33 18340190939423703623 13533116 47 14404916743178350228 13685833 64 18408605863885926493 13835254 42 16199884851595364752 14170010 4 18272932726241206568 14251764 18 18202002140412007247 14251764 46 17385725798788479875 14856354 85 15769774672544528605 15183329 4 18272097084687941497 15840311 113 17968380143194281261 15849732 13 18411139147867592191 16120349 18 18202278126547380473 16728300 4 17680122120501816946 18608769 82 18409446982313960269 19611394 137 18042700571433627843 19841028 212 17823131238440078994 20157964 124 18060423516923959038 21033648 29 17631429286113849618 21130935 74 18272373018841056755 21267235 1 18411984629380849182 21315759 40 17313106354414188527 21315763 28 18411419514663703149 21781051 124 16950861279065043963 21792934 111 18411131420699596225 22224240 67 17203324516100556703 23559900 14 18336825394418639696 249057 3 18413108380991770983 3004659 81 18113622275075078142 3009799 131 16558751213337373595 335352 9 18410577300866269111 34797466 226 16415487055503496396 350125 39 18411699876737943284 3633792 109 18059862714854904449 4073 2 18115874168634641835 4093350 32 17060342889979080822 4339292 15 16701727372846736447 4340502 62 15195289715805975660 5104073 3 18267870651784281234 5758199 1 11815898955617501557 59755656 215 18410015407490626687 59755656 520 17095521829615096803 > 590.94 22.43 2.1 1.09 30.64 0.21 -0.05 -1.57 -3.34 0.08 0.06 -1.46 -0.16 0.43 > 1235.721 > 334.1 > 2 5 10 $$$$