9853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 9 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 21 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 19 20 1 1 1 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 19 20 21 -4.4543 3.4729 -0.4775 0.8301 -1.7248 2.0347 -3.0216 3.3405 -0.4527 -0.5567 0.7964 0.9349 -1.7505 -1.6306 1.9399 2.0565 -3.1378 -3.0182 3.3677 4.1952 -4.1185 0.6024 1.0224 -0.5836 0.0882 0.2397 -0.8077 -0.4264 -0.135 -0.7681 -1.5638 0.3108 1.0447 0.4038 1.2265 -1.7582 -1.0313 -1.4037 -0.5774 0.1082 -0.774 1.6625 -0.1443 0.3648 0.1792 -0.2463 -0.1614 0.0519 0.2919 -0.3358 1.2605 -0.3074 -1.3196 0.2794 -1.2464 0.3102 -0.4849 1.1249 -0.187 1.3759 -1.4019 -0.0968 0.6053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000267D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.7295 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410856551387465127 14325111 11 18409450280184133707 14390081 3 18411136939674185360 177051 138 8646771096839968393 17834076 25 17967818240610992743 18342897 14 16443349775330869845 190213 19 17132116840039413615 20645477 70 18201158732967794359 20719005 15 18409449180925557623 21293036 1 16415478255236481777 5460574 1 10447928360483634662 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 161.21 8.17 0.91 0.67 2.71 0.03 0.01 1.82 0.01 -0.17 -0.06 0 0.01 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 272.619 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 109.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 46 50 58 2 22 72 48 51 11 53 21 12 61 24 47 78 6 69 18 16 5 15 32 81 38 82 54 80 19 56 25 62 59 35 33 36 20 44 71 42 75 52 73 31 55 29 26 41 45 66 70 37 60 13 77 63 79 49 34 74 10 9 40 23 30 64 17 76 57 7 68 3 14 43 4 27 8 39 67 65 28 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.41 2 -0.34 21 0.18 7 0.23 8 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 1 4 3 4 5 6 hydrophobe 8 0 0 0 0 0 0 0 1 1