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0.3281 -1.9174 -2.1268 -2.1776 0.2178 -0.0351 2.2819 -2.6316 -0.3611 0.4899 1.403 0.762 -1.6693 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013C90D700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.1948 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.669 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18051131397685539786 10076449 9 18412262831139384065 10299344 5 18342740719652092322 10369192 42 15068333515041881355 10906281 52 18201453497094862813 11135926 11 18335692841186014775 11211813 89 18409167718396158929 11315181 36 18260834803800459593 11524674 6 16773798121340921638 12082328 90 15719386226915694178 12089408 11 17632858633501293480 12104220 1 18059859450764675609 12643181 29 18411697716153148099 12758862 11 18130500924484479529 12838862 33 18339908368697803419 14117953 113 18272091604082994468 14118638 360 18340489963874149682 14251764 46 18410856559639796072 15183329 4 18343015593127074811 15247644 1 16558749018514478726 15461852 350 16056597677258009637 15510794 2 17821451265559309914 15849732 13 17748826319785255039 16087824 20 18338797819811756705 18335252 98 9223234056777960332 18603816 31 17274809294624014455 19315958 150 18334580127118927526 19841028 212 16950838103833153786 20105231 36 17676490540272895603 21792934 111 18342166774303585352 21792961 116 18187077322216111869 22311459 1 18341892987053907857 232437 2 18410575098165399715 23559900 14 18269546312021771824 24771293 8 17988933232542500681 249057 3 18335701667337929076 335352 9 18412259554263356183 34797466 226 12757150156915222178 4017518 198 17275106141204769007 4073 2 18041563667462233714 4325135 7 18413389834957836204 439807 62 18410855448266653144 44389302 135 18130498640955483514 45270241 37 17458070370526922958 504579 68 18261683640527148732 5219985 9 18131630079929605056 5283156 175 18335420154318286488 59521270 166 18335700503312264245 6009941 240 17676210191062744283 6081469 158 18040432171144140156 6371380 46 18201996655654465683 6691757 9 17417821668807212963 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621 32.32 2.29 1.06 32.65 0.51 0.17 -1.75 4.66 -0.51 -0.05 -1.12 -0.08 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.523 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 17 12 14 10 3 8 11 13 1 5 16 6 15 4 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 -0.15 12 -0.15 13 -0.15 14 0.37 15 0.08 16 -0.15 17 0.11 18 -0.18 2 -0.15 20 -0.15 21 0.33 22 -0.15 23 -0.06 24 0.04 25 0.23 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.84 30 -0.15 31 0.49 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 53 0.15 54 0.15 6 0.1 7 0.37 8 0.03 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 4 21 24 25 rings 6 2 11 15 16 20 23 rings 6 24 25 26 27 29 30 rings 6 6 8 9 10 12 13 rings 31 0 0 0 2 2 0 0 1 1