6276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 5 18 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 1 1 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 3.0664 -0.6349 0.6762 -1.8422 1.8838 -3.1493 -0.679 -0.67 0.733 0.7134 -1.8261 -1.7933 1.8805 1.9095 -3.2109 -3.2449 -3.9992 3.0506 0.247 -0.3969 0.3859 0.5402 -0.5404 -0.2359 -1.0344 -1.0597 1.0406 1.0511 1.1891 1.1904 -1.188 -1.1718 -0.8695 -0.8746 0.4536 0.7804 -0.0215 0.0256 0.0188 0.003 -0.0014 -0.0246 0.9169 -0.8477 0.8975 -0.8531 0.8863 -0.8782 -0.8839 0.892 -0.9151 0.8593 -0.039 -0.8344 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000188400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 16008465434686490815 14325111 11 18410575063341307691 14390081 3 18411979156775070280 16714656 1 18410572881608600263 29004967 10 18410016519960970234 5460574 1 9223229645825110539 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 4.85 0.77 0.6 0.04 0.01 0 0.09 0.07 -0.03 0 -0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 198.371 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 19 13 17 9 11 18 7 14 15 3 10 16 8 6 5 4 12 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 3 1 -0.68 18 0.4 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 acceptor 1 1 donor 1 6 hydrophobe 6 0 0 0 0 0 0 0 1 1