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ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8020500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.84 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18409729526400540973 10165383 225 18265054824487636076 10411042 1 18267022761406442818 11135926 11 18196076957590541445 11445158 3 18340480093395908206 11475781 23 16878765172719796661 11963148 33 18191583275359655339 12107183 9 17984435040347917985 12166972 35 18201718414651082874 12236239 1 17988930007496672017 12616971 3 18201996630111528023 12730499 353 18339368589971748001 13009979 54 17916310437666847240 13140716 1 18409450323039212291 13383665 225 17894642448224093365 13383668 362 18269539702241443330 13533116 47 18410856581410213769 1361 4 18265613376721561175 13782708 43 18040715844933408259 13955234 65 18340484556020084136 14114211 68 18118419551323395740 14790565 3 17472706200376988557 14955137 171 18198903617860660632 15064981 113 14273994647313177995 15081414 286 18261674869798228869 15250474 111 17845924239027085079 1577012 14 18059863896355993777 15927050 60 18125722538051838918 16112460 7 18341900718670605547 16991971 28 18270694065255278542 16993427 108 17971178237215799458 17492 89 18340206276061132853 17844677 252 18335985286025585821 1813 80 18197782107553079358 19377110 9 17917992797926231905 19841028 212 18336827589669772011 20028762 73 18343019965520762191 20554085 129 18057595676603638552 20771845 171 17895762922985373156 20771845 65 18201998786290521538 21033648 29 17414971592427091138 21049683 271 18335428950511938652 21267235 1 18339644447199976175 21344244 78 18130779036923829544 21792934 111 18342729699241206409 22311459 1 18265897045661747021 23081809 10 18131354129324535905 23522609 53 18050885197392146085 23559900 14 18337944606444068297 249057 25 17846505807773841593 249999 5 18339077194290568368 25147074 1 18272381836329547593 255183 451 18340212895096119574 27425 322 15142103160991540972 3004659 81 18113335293581262471 3411729 13 18261390117956253800 34797466 226 16950565532307705645 350125 39 18408887295802798548 4073 2 18116155661413558043 5104073 3 18410018719691569449 513532 50 14057006040023176558 5385378 56 18341048627208259792 54076057 127 18339935920923485523 5912855 24 18055626468057325159 59755656 215 18334579079310164980 70251023 43 18336828589293897227 9831232 110 18271249309837001711 9962374 69 18340195366955503623 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.61 17.46 3.96 1.11 31.22 1.18 -0.01 -10.83 -0.5 -10.06 0.09 0.17 -0.04 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1267.294 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.2 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 13 8 18 7 4 12 14 16 3 17 11 10 6 2 9 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.19 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.27 17 -0.15 18 -0.05 19 -0.2 2 -0.81 20 0.05 21 0.36 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.16 29 0.47 3 0.03 39 0.15 4 -0.62 40 0.15 44 0.15 45 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 3 4 5 29 cation 5 3 14 16 18 19 rings 6 11 12 13 14 16 17 rings 6 2 6 7 8 9 10 rings 6 20 22 23 25 26 27 rings 6 4 5 21 24 28 29 rings 29 0 0 0 0 0 0 0 1 4