22284238 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 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 17 17 17 18 18 18 6 13 8 16 17 16 8 9 12 7 8 19 10 11 20 13 14 21 22 23 24 25 26 16 27 28 29 15 30 31 32 33 34 18 35 36 37 38 39 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 7 8 19 3 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 29 30 31 32 33 34 35 36 37 38 39 -2.7651 -0.6962 1.5964 3.4718 0.1445 -2.2065 -2.1559 -0.8663 -0.0874 -1.769 -3.4977 1.5066 -1.318 1.1025 1.5767 2.309 2.2909 1.3636 -2.9415 -1.3901 -1.8078 -0.7518 -2.4533 -3.5089 -3.6988 -4.3281 2.0638 1.4492 -1.4368 1.9238 0.8345 1.6791 2.5447 0.8739 3.1702 2.61 1.8809 0.9807 0.4972 1.5244 -0.3286 -1.1122 -0.5683 0.8581 0.0017 -1.162 0.1919 1.6134 -2.4562 -1.3244 0.7908 1.9466 2.1084 3.4523 -0.3623 -2.2257 -2.9477 -0.2149 -0.9906 -3.3055 -2.4167 -2.6732 -2.2519 -0.5178 -1.3789 1.7134 0.6275 2.5567 1.3867 2.2131 3.5252 3.7009 4.2389 -1.8633 -2.9078 -3.7745 -2.2611 -3.3493 -0.1375 2.4417 -0.2826 0.9345 0.6211 0.6467 -0.3382 1.3336 -0.5376 0.3757 -1.0504 1.1579 -0.9635 -1.3238 -0.8168 0.6024 -0.8546 -1.8088 1.4325 -1.1061 -0.3151 0.7758 1.2033 -1.6348 -1.7616 -0.3377 1.0191 2.2406 -1.8533 -1.3284 -2.3841 0.2678 -1.2648 -1.1167 -1.3986 -0.0589 -2.3037 -2.5709 -1.2763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015407CE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.9092 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 116883 192 18410002235379863365 12654903 92 18263642875114999221 14251745 187 18126820764956794703 14787075 74 16484414460417607970 14817 1 16262613419988804856 16945 1 18115012112879421457 18981168 100 14707496939962514317 20600515 1 17603590695069859792 21330990 113 16971702225474732809 21501502 16 18334856159992077621 22802520 49 17905049144805789746 22889148 1 17317306329491287725 23402539 116 17969488339050256896 23419403 2 16404171749350581314 23557571 272 18117844296451473740 2748010 2 18121501245859631339 3060560 45 17328304061620538319 5262128 65 18260826025045503525 568465 68 17631144503347786442 7364860 26 18336546143602492340 81228 2 18264774246535747161 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 351.69 4.43 3.57 1.66 0.68 0.23 -0.38 -1.54 0.32 -1.39 2.16 -0.24 -0.31 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 688.61 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 102 100 113 111 36 51 89 83 6 7 115 29 87 98 84 88 85 23 70 18 13 26 65 50 114 21 47 121 68 54 106 24 69 15 81 32 57 43 108 4 12 117 71 38 82 97 105 28 63 55 58 22 95 118 41 76 45 3 19 34 90 74 123 112 75 62 96 94 64 49 110 35 14 73 10 33 46 8 116 107 37 16 17 103 92 53 120 101 77 66 93 39 27 2 86 20 122 40 99 80 109 5 61 91 79 59 44 30 11 25 52 60 48 119 42 31 67 78 56 9 104 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.33 12 0.36 13 -0.05 14 0.14 16 0.66 17 0.28 2 -0.57 29 0.15 3 -0.43 4 -0.57 5 -0.47 6 0.29 8 0.57 9 -0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 15 hydrophobe 1 2 acceptor 1 4 acceptor 3 7 10 11 hydrophobe 6 1 5 6 8 9 13 rings 18 1 0 1 0 0 0 0 1 1