54705705 -OEChem-04262408543D 48 50 0 0 0 0 0 0 0999 V2000 -2.5365 -2.9780 -0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 1.6613 -0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 0.3436 -0.2104 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 -0.6529 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 -0.4045 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 -0.9577 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 0.1635 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -2.0514 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -1.8628 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.5570 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8678 0.4393 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -1.1393 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 1.5285 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 -3.4795 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5465 1.0414 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 -1.2275 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -1.2217 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 1.8080 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 2.3939 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 -1.3982 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -1.3924 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 2.9529 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 3.5389 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 -1.4807 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 3.8184 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 0.3046 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 -1.2972 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 -0.5473 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 1.0922 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 1.1294 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3781 -0.4916 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 -4.0048 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -3.5769 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 -4.0086 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 0.3643 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6046 1.2282 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0821 1.9929 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -1.1645 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -1.1681 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 1.1786 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 2.1850 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -2.7173 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -1.4668 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 -1.4593 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 3.1767 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 4.2116 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 -1.6141 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 4.7110 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 54705705 > 0.8 > 2 1 3 4 6 5 > 33 1 -0.53 10 0.62 12 0.03 13 0.12 14 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.29 38 0.15 39 0.15 4 -0.12 40 0.15 41 0.15 42 0.45 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.14 6 0.08 8 -0.14 9 0.08 > 5 > 6 1 1 donor 1 15 hydrophobe 1 2 acceptor 6 12 16 17 20 21 24 rings 6 13 18 19 22 23 25 rings 6 3 4 6 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342BE2900000002 > 89.4097 > 30.446 > 10074138 170 15665599973627582731 10162869 55 18342455895556108137 1100329 8 18411420626580464347 11421498 54 17605269576189457746 11578080 2 17097805566193288272 11680986 33 18264199390975263470 12035758 1 18338221705160334496 12236239 1 17531528668683964462 12422481 6 18051094217024480616 12553582 1 18336536119137949278 12617007 42 18058746722894334110 12633257 1 18412541007596671951 12788726 201 18044372726260626794 13140716 1 18337670923034287875 13257819 101 13757781565110759425 13540713 5 18268986673656895199 13583140 156 16951659499021743897 13899415 154 18336840696753963158 14020679 6 18040158422381358179 14022347 108 18338527322254314606 14466204 15 18193839232975528505 14739800 52 17559668619775894465 14790565 3 18338245859824882901 14849402 71 18339089279975423129 14955137 171 18338246959352100947 15003188 3 18201726119817299190 15081414 286 18198066880864349727 15420108 30 17914036849779110636 15475509 35 17022617564104198321 15475509 8 17986413108245555238 15664445 248 18270132218765190510 1601671 61 18267304235971540911 16945 1 18338505361891208567 17492 54 18189357752550792228 17980427 23 17987497342938357694 1813 80 18340209579249517356 18785283 64 18335426802511072173 19319366 153 17676485034584043842 20028762 73 18273208716930608223 20600515 1 18271523118222520658 20642791 105 17754442466350657676 20642791 178 18045221798445463164 20642791 239 18044405879075969276 20642791 35 18339088180816872532 20691752 17 17532076362201056127 20739085 24 18334303071774126485 20905425 154 17979918538348366710 21033648 29 17630025093336754649 21054139 6 7852986331347712657 21304253 13 18343018853007441040 22182313 1 17970040349437743205 2334 1 18121211249852896207 23366157 5 17970339524227212148 23557571 272 18199748047450055838 23558518 356 18120930870051011559 23559900 14 18272652385183386974 23569943 247 17627799613215853223 25147074 1 18198615717660653663 2748010 2 18263623186763134652 3178227 256 18336561430065760867 335352 9 18411700963496343535 3411729 13 18340203119803898752 350125 39 18410579448925559797 43471831 8 17543620285663886446 4409770 3 17756679976734107724 5104073 3 18337680814818471547 57527293 21 17985517080159587834 5895379 119 16915968200200987177 7364860 26 18269269235191629796 7495541 125 17894920624343263363 81228 2 18126576622052072610 > 497.77 9.66 4.28 1.24 15.1 2.57 -0.24 -0.6 -3.25 -3.56 0.35 -0.41 0.33 -0.67 > 1071.28 > 272.8 > 2 5 10 $$$$