6724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 14 7 8 4 5 6 7 9 8 10 11 12 8 13 15 14 16 13 17 14 18 19 20 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 -2.8308 -2.831 0.3262 -0.4263 -0.4264 1.7193 -1.8417 -1.8417 0.1664 0.1659 2.3424 2.3421 1.568 1.5676 -0.419 -0.4196 3.4271 3.4268 2.0713 2.0708 -1.4554 1.455 0 -1.158 1.1579 0.0001 -0.7657 0.7655 -2.4027 2.4027 -1.2661 1.2664 -2.4479 2.4482 -3.3148 3.3147 -1.3428 1.3433 -3.4117 3.4121 -0.0006 0.0006 -0.0001 0 -0.0002 -0.0001 0.0001 0 0 0 0.0003 -0.0002 0.0002 -0.0002 0.0001 0.0001 0.0004 -0.0002 0.0004 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A4400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.3091 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.59 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18266740168994202821 12382932 28 18267575828075555530 12423570 1 12535087341659376426 12524768 44 18054226531645015231 13140716 1 18410855417220693816 13380535 76 17907293608899898326 16945 1 18122343471639959182 17990270 104 18409728447856698002 193761 8 18410575089142662533 20588541 1 18123190099851442726 21501502 16 18410293614297820677 22802520 49 16257570462442142550 2334 1 18410856594036457700 23419403 2 13928016506481527995 23552423 10 18408888433878863623 23559900 14 18270416009447218292 241688 4 18266459793692741554 2748010 2 18410573989509722084 2897 32 18266178511852441396 528886 8 18339356353678207794 66348 1 18267304222907180516 7364860 26 18413670214232433664 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 276.37 3.39 3.11 0.6 1.38 0 0 0 0 -0.96 0 -0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 638.327 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.2 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 18 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 4 0.09 5 0.09 7 0.48 8 0.48 9 -0.15 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 5 1 1 acceptor 1 2 acceptor 5 3 4 5 7 8 rings 6 3 4 6 9 11 13 rings 6 3 5 6 10 12 14 rings 14 0 0 0 0 0 0 0 1 1