8035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 6 7 7 7 8 8 8 5 6 4 5 9 10 6 11 12 7 8 13 14 15 16 17 18 2 2 1 1 1 1 1 1 1 1 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 2.1471 -2.1453 0.5593 -0.5594 1.95 -1.9499 3.1007 -3.1024 0.4795 0.4674 -0.4627 -0.4845 3.0817 4.0464 3.0259 -3.0745 -4.0476 -3.0384 1.31 -1.3102 -0.5176 0.5189 0.0964 -0.0964 -0.8742 0.8732 -1.1253 -1.1864 1.1403 1.1743 -1.5243 -0.3253 -1.4701 1.5164 0.3232 1.4763 -0.0364 -0.0327 -0.0362 -0.0032 -0.0042 0.0032 0.0613 0.0482 -0.9447 0.8275 0.8945 -0.8785 -0.8168 0.0744 0.9742 -0.8347 0.0555 0.9572 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F6300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.5776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 15339111312828537585 12932764 1 17385714790275558342 14325111 11 18410855485908515072 14390081 3 18341610438536028097 19973954 147 18410013277218827361 23552423 10 18260830431507849750 29004967 10 16487260975657281714 3248919 1 17274831245980037895 5460574 1 9223232944338894853 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 5.19 1.19 0.59 0 0 0 0 0.1 0 -0.01 0 0 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 279.535 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 22 2 15 13 17 8 4 11 3 9 5 10 6 20 12 16 18 7 21 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.57 2 -0.57 3 0.06 4 0.06 5 0.45 6 0.45 7 0.06 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 1 2 acceptor 8 0 0 0 0 0 0 0 1 6