1030 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 3 12 4 13 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 5 6 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.4721 1.934 -0.4535 0.7489 -1.7573 -0.3491 0.7012 0.826 -2.6111 -1.7824 -1.8983 -1.2339 1.8475 -1.3536 0.0013 -0.0168 0.7009 0.6681 -0.0765 0.7211 1.7275 0.1308 1.7013 0.6691 -1.8054 -0.9097 -0.1558 0.1076 0.3428 -0.2569 -0.0377 1.4317 -1.3507 0.113 0.389 0.3216 -1.1241 0.2456 -0.2214 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000040600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.4699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.306 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 8861018625503705223 16714656 1 18334301933180102884 20096714 4 18334579048585757289 21015797 1 9652537233723985521 21040471 1 18411140207912286433 5460574 1 9511460021977043184 5943 1 13204420109008349723 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 91.16 2.08 1.08 0.62 0.28 0.31 -0.01 -0.42 -0.03 -0.17 0.09 -0.03 -0.02 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 155.098 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 62.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 4 6 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 6 1 -0.68 12 0.4 13 0.4 2 -0.68 3 0.28 4 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 1 0 1 0 0 0 0 1 1