9571836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 13 8 12 7 18 19 5 11 13 20 13 21 22 8 9 11 10 14 12 15 16 17 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 4 -1 5 11 8 16 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 5.0928 -1.1699 -2.1442 1.2474 2.434 3.5412 -2.2438 -1.1231 -3.4928 -3.5817 0.2212 -2.4012 3.6202 -4.4035 -4.5445 0.3533 -2.4161 -1.2601 -2.9929 2.4226 2.6465 4.3749 -0.6688 1.2129 -2.3563 0.0849 -0.5688 1.4889 -0.9531 -0.1383 -0.3421 1.0456 -0.698 1.7711 0.1222 -0.935 1.5436 -1.7913 2.856 -2.8402 -2.9079 -1.584 1.9672 2.0669 0.0015 -0.0006 0.0004 -0.0008 -0.0015 0.0008 0.0004 -0.0003 0.0009 0.0005 -0.0012 -0.0001 -0.0001 0.0014 0.0009 -0.0022 -0.0003 0.0016 0.0012 -0.002 -0.0001 0.0021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00920DFC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.0406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.647 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18413386549075934528 12932764 1 17458333127059860372 13024252 1 14851606575099258709 13380535 76 18341612573076888471 14325111 11 18410575093580080608 15669948 3 18411691110593530611 17802600 8 18410851053914163972 17834074 16 18412830157711764518 18186145 218 18040147431638654812 1986462 14 18410014325517583622 200 152 17346594166606800086 20279233 1 17989212529501391430 20510252 161 18271811172973338001 20645464 45 18201726128454407599 20645477 56 18410296869819941957 20645477 70 16916792817105674198 20871998 184 18272375325560001519 2306618 200 18202290186393366729 23402539 116 18342167874236550015 23559900 14 18343299250337471002 4214541 1 18410856542866089282 5104073 3 18410855490662471208 573450 72 18262225656340516178 58051976 100 18410012130900435486 6333449 129 18412261731632407437 77779 3 18410294722684226174 93112 12 18411700980723392678 9709674 26 18341900670988446534 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 246.48 9.01 1.72 0.59 10.56 0.18 0 -0.45 0 -1.21 0 0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 497.477 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 145.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 12 8 10 11 6 4 9 2 7 3 14 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.38 10 -0.15 11 0.3 12 0.16 13 0.5 14 0.15 15 0.15 16 0.06 17 0.15 18 0.4 19 0.4 2 -0.62 20 0.37 21 0.37 22 0.37 3 -0.9 4 -0.51 5 -0.37 6 -0.8 7 0.1 8 0.4 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 2 7 8 9 10 12 rings 13 0 0 0 1 1 0 0 1 6