62519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 12 12 13 14 14 15 16 16 16 17 17 17 11 13 6 10 9 10 6 7 8 16 17 11 12 18 19 14 13 20 15 15 21 22 23 24 25 26 27 28 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 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 22 23 24 25 26 27 28 1.9006 4.4992 -2.3196 0.6682 -5.6372 -3.7388 -3.4733 -3.2184 2.0725 -0.7007 2.5819 2.6676 3.7668 3.6811 4.2736 -3.7781 -3.2455 -0.5982 -0.655 2.2792 4.0895 5.1296 -4.8458 -3.2153 -3.4999 -2.5433 -4.2491 -2.9518 -2.9177 2.6835 -0.1013 -0.2716 -0.1803 0.1074 1.5658 -0.827 -0.211 0.0054 -1.342 1.034 1.148 -1.228 0.0171 2.758 -2.2403 0.9951 -0.7465 1.9226 -2.0986 0.0909 2.9737 3.5802 2.6744 -2.6583 -2.6073 -2.5637 0.3164 -0.5804 1.4906 1.8507 0.3242 -0.0794 -0.7699 -1.3163 0.7448 0.6848 0.1028 0.5315 -0.3196 -0.7484 -0.9595 -0.0652 -1.2071 0.2307 -0.1076 1.0261 -1.2556 -1.6253 -0.1513 -0.5143 0.988 -1.9326 -1.4359 -0.2057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F43700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.5551 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 10759866 29 18272368685050035934 11543360 7 18341612654622848464 12363563 72 15123498190733795665 12553582 1 16917346992103221451 12670546 177 18273217538075060484 12707595 3 16128367194638086131 12730499 353 18260559934478279650 12788726 201 17131563743205226385 14251757 5 18202283628337124619 16752209 62 16414914132910184139 18186145 218 17704064101590381171 18915474 69 17775289373995274542 20645477 70 18200603501233821894 20693207 138 17417518224750179169 20871999 31 18201154476865888259 21709351 56 18410296887337291454 21864079 5 17459463356331251857 22393880 68 18343585135881695334 23402655 69 18411986823666142544 2838139 119 18189057667644902684 3060560 45 18410018736802651686 312425 83 18411983520498799140 5281201 14 18336271136872273068 58051976 100 18131068277333123363 59027123 10 18411699863599294556 633830 44 17967534540857053634 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 357.25 11.73 2.81 1.39 6.22 0.35 -0.3 3.94 3.38 -0.94 0.71 0.39 -0.3 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 640.116 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 234.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 80 33 4 25 13 77 55 9 75 40 27 31 57 44 23 86 69 58 59 8 5 56 61 42 22 48 28 35 53 74 37 29 16 84 83 39 66 11 49 70 64 50 54 6 68 19 20 12 81 76 7 47 73 43 18 36 82 2 17 32 46 52 79 10 63 21 62 51 85 15 45 34 30 60 78 38 72 67 41 71 24 26 65 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 0.46 11 0.18 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 0.28 17 0.28 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.48 4 -0.33 5 -0.68 6 1.47 7 -0.55 8 -0.55 9 0.1 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 1 6 9 11 12 13 14 15 rings 17 0 0 0 0 0 0 0 1 1