7997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 5 5 6 7 7 7 4 6 6 4 5 8 9 10 11 12 13 14 7 15 16 17 1 1 2 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 0.3301 1.7023 -2.0632 -0.8198 -3.3365 1.5357 2.6514 -2.0445 -2.0516 -0.8105 -0.8078 -3.3862 -4.2136 -3.3932 2.5918 2.5957 3.6105 -0.5326 1.3259 -0.5742 0.3019 0.2523 0.1137 -0.8869 -1.2406 -1.2284 0.9387 0.9372 0.8841 -0.4024 0.898 -1.5056 -1.5063 -0.361 0.0007 0.0007 0.0051 0.004 -0.0066 -0.0006 -0.0033 -0.8657 0.885 -0.8886 0.8975 -0.8991 -0.005 0.8755 -0.9022 0.8953 -0.0053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F3D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.9805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 14405180655949299699 12932741 1 17821734969776663803 12932764 1 17313094259517355091 14325111 11 18410856590079178467 14390081 3 18411698824623624697 29004967 10 18412545388378800930 3248919 1 17132123445983951559 5460574 1 9223232944629071171 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 4.88 1.01 0.59 2.12 0.16 0 -0.38 0.01 -0.5 0 0.03 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.286 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 26 30 31 27 13 12 22 10 23 24 9 29 11 8 25 16 28 17 18 19 7 6 4 2 5 3 15 20 21 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.43 2 -0.57 4 0.28 6 0.66 7 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 2 acceptor 1 5 hydrophobe 7 0 0 0 0 0 0 0 1 1