6950587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 5 20 4 18 19 4 6 7 8 5 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 5 3 9 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.1714 -0.1423 -0.7832 0.2841 1.6516 -1.0969 -2.0846 -0.3871 0.4197 2.3708 1.6041 -1.5202 -1.8292 -0.2059 -2.6178 -1.8843 -2.7598 -0.2709 -1.0428 2.2419 -0.9272 1.8222 -0.5415 0.584 0.1808 -0.9589 -0.1594 -1.4256 0.8039 1.0026 -0.0885 -0.1351 -1.7743 -1.326 0.6454 0.1624 -1.0209 1.6669 2.1256 -0.6622 -0.4573 0.3549 -0.1953 -0.301 0.2661 1.2455 -0.9128 -0.7124 -1.3679 0.1708 1.3254 1.8285 1.2533 1.7624 -0.3969 -1.9401 -0.9621 1.3531 -0.0102 -1.3902 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006A0EBB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.2701 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 14090891987073353372 139733 1 8862948272858218380 20711978 78 17978809122209507731 21040471 1 16951383516907278207 24536 1 18261677081204621824 29004967 10 18340768255483638786 5943 1 12669059139942588537 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 133.21 2.5 1.32 1.02 0.37 0.38 0.12 -0.59 -0.63 0.06 0.32 -0.33 -0.16 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 234.28 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 9 6 2 8 7 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.68 18 0.36 19 0.36 2 -0.99 20 0.4 4 0.27 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 3 3 6 7 hydrophobe 7 1 1 0 0 0 0 0 1 1