12364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 9 19 20 10 21 22 6 7 11 12 8 13 14 9 15 16 10 17 18 2 2 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 22 3.3603 -3.3605 4.2441 -4.2439 0.6776 -0.6776 1.8512 -1.851 3.205 -3.2051 0.7581 0.733 -0.7582 -0.7333 1.8398 1.7523 -1.8394 -1.7519 5.207 4.0919 -4.0915 -5.2069 1.2772 -1.2771 -0.8444 0.8448 0.3589 -0.3595 -0.6189 0.6187 0.0608 -0.0606 0.9946 1.028 -0.995 -1.0285 -1.2471 -1.2801 1.2469 1.2797 -0.5312 -1.8472 1.8475 0.5317 0.0798 0.0799 0.0594 0.0595 -0.1021 -0.1021 -0.0619 -0.0619 0.0247 0.0246 -0.9925 0.7659 -0.9926 0.7658 -0.9607 0.8078 -0.9607 0.8078 0.124 0.0194 0.0194 0.1241 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000304C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.4761 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18407760330801517093 12932764 1 17385992971049269758 14325111 11 18410856576824946519 18186145 218 18040147418405606316 190213 19 17489871531175273650 20279233 1 18131357392872122031 20645477 70 18058731295187716783 20719005 15 18411136935447822287 20828058 44 18411980260550003803 22485316 2 18335416867834978611 23402539 116 18272923912656981580 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 184.09 8.6 1.08 0.58 0 0 0.01 0 -0.39 0 -0.02 0 0 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 342.315 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 114.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 78 21 70 3 19 79 28 82 6 61 95 80 26 40 74 5 34 73 48 66 62 8 75 71 58 42 77 33 72 67 27 12 51 76 84 87 52 25 10 64 15 89 47 24 83 90 37 57 2 85 23 38 20 88 35 91 96 49 22 81 59 50 65 13 30 97 17 11 94 54 32 18 53 69 92 43 31 68 60 45 44 39 86 56 63 14 46 4 55 36 9 93 41 7 16 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.57 10 0.57 19 0.37 2 -0.57 20 0.37 21 0.37 22 0.37 3 -0.8 4 -0.8 7 0.06 8 0.06 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 4 5 6 7 8 hydrophobe 10 0 0 0 0 0 0 0 1 3