54705705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 42 10 6 10 13 5 9 10 7 26 27 8 12 11 28 29 9 14 15 30 31 16 17 18 19 32 33 34 35 36 37 20 38 21 39 22 40 23 41 24 43 24 44 25 45 25 46 47 48 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -2.5365 -1.8892 -0.0026 -2.2505 -3.7139 0.5184 -4.3868 -0.2808 -1.7153 -1.3684 -5.8678 1.9858 0.8151 0.2213 -6.5465 2.7829 2.5675 1.4864 0.9338 4.1618 3.9463 2.2765 1.7238 4.7435 2.3951 -3.8238 -4.2455 -4.2916 -3.901 -5.9753 -6.3781 -0.0586 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PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 497.77 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1071.28 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 272.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 2 1 3 4 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 3