10661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 12 12 12 13 13 13 14 10 11 8 11 12 10 11 13 9 14 15 8 14 9 10 16 17 18 19 20 21 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 4.3178 -0.6592 -2.8735 -0.5466 -1.7948 1.8629 1.8945 0.6055 0.5576 -0.6452 -1.8142 -0.4444 -3.0901 2.6299 2.2036 -1.4303 0.0998 0.0986 -3.0026 -3.6503 -3.6459 0.1229 2.726 -1.4147 -1.4114 0.6644 1.131 -1.0981 -0.6369 0.7304 1.4984 -0.7772 -2.8653 1.336 -0.0054 2.0833 -3.3371 -3.1836 -3.1838 2.4247 1.0133 1.0233 0.0001 -0.0012 -0.001 0.0001 0.0004 0.0001 0.0002 -0.0002 -0.0004 0 -0.0002 0.0001 0.0015 0.0004 0.0003 0.0009 0.8946 -0.8951 0.0079 0.8849 -0.8882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000029A500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.4483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.561 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18266458706897112807 11132069 177 18341611503798615896 12032990 46 18338523057045542202 13380535 76 18339359656413236199 14325111 11 18410856538513197156 14614273 12 18116709608472046061 15775835 57 18336268942207301424 16945 1 18194683653156622469 193761 8 17834395618553068335 20510252 161 18343865511214942096 20645476 183 17895777156670327302 20871998 184 18272653467103714982 21029758 27 18115880765756830853 22802520 49 17985847955084947166 2334 1 18410855503341578849 23402539 116 18271515494070365503 23402655 69 18196919003963431141 23463225 33 18190175690153975602 23557571 272 18200045070071273564 23559900 14 18343302553473224700 2748010 2 18410856572783173903 43471831 8 18334854961801807746 528886 8 18411131407661395193 53812653 166 18342735195902338480 54173680 148 18265335203920177234 6333449 129 18412542115455400744 7364860 26 17837207078296403742 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 258.32 5 2.51 0.58 3.65 0.59 0 -0.69 0 -1.42 0 0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 548.382 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.12 10 0.71 11 0.69 12 0.3 13 0.3 14 0.31 15 0.27 2 -0.57 3 -0.57 4 -0.42 5 -0.42 6 0.03 7 -0.57 8 0.29 9 -0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 6 donor 3 6 7 14 cation 5 6 7 8 9 14 rings 6 4 5 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 3