3051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 6 10 7 11 10 11 10 11 8 12 13 9 14 15 16 17 18 19 20 21 1 1 1 1 1 1 2 2 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 -2.1916 2.1916 0 -1.2986 1.2986 -3.5108 3.5108 -4.5213 4.5213 -1.1691 1.1691 -3.6468 -3.6454 3.6454 3.6469 -5.5428 -4.386 -4.3874 5.5428 4.3874 4.386 0.565 0.565 0.3654 -1.5545 -1.5544 0.0087 0.0087 1.1359 1.1359 -0.3379 -0.3379 -0.6104 -0.6091 -0.6091 -0.6105 0.7454 1.7748 1.7735 0.7454 1.7735 1.7748 -0.0006 -0.0006 -0.0013 0.0003 0.0004 0.0008 0.0009 0.0008 0.0007 -0.0007 -0.0007 -0.8929 0.8957 0.8957 -0.8929 0.0019 0.8797 -0.8793 0.0019 -0.8794 0.8796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BEB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.3412 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18412825784991633573 13380535 76 18410575088958572391 14252887 29 12252177442572380192 14325111 11 18410855451596411879 14897335 6 18411980260550036286 14993402 34 15770056137712596132 170605 34 18335139769630493690 177051 138 8935001468928879844 20645477 70 17987801800090404063 21119208 17 15697999638891406625 21293036 1 16200431377145218288 23402539 116 18272925025095930165 23402655 69 18130783422101262261 366044 4 18410573985589560939 449060 50 18408326583648118629 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 197.03 8.67 1.28 0.57 0 0.28 0 -4.42 0 0 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 371.661 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 121.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 37 48 36 47 35 34 27 43 44 21 45 25 3 20 14 19 41 12 42 29 18 26 28 2 38 24 22 46 40 17 9 4 7 39 30 8 11 50 10 23 6 5 33 31 15 32 49 13 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.43 10 0.87 11 0.87 2 -0.43 3 -0.3 4 -0.57 5 -0.57 6 0.28 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 11 0 0 0 0 0 0 0 1 1