28712866 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 8 7 7 7 6 6 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 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 15 16 16 17 17 18 18 19 8 8 11 28 15 18 14 33 34 6 7 20 21 8 22 23 9 10 12 26 13 27 15 24 25 14 29 14 30 16 17 31 19 32 19 35 36 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 29 30 31 32 33 34 35 36 -0.0286 -0.4259 -2.6246 1.1913 2.7205 1.8366 2.3167 0.375 1.3691 2.8903 -1.8562 0.9953 2.5167 1.5693 -2.2359 -2.173 -2.5323 -2.9664 -2.9379 2.6693 3.7696 1.9623 2.1566 -2.3033 -2.237 0.9189 3.6279 -0.0068 0.2583 2.9704 -1.8541 -2.4946 0.4995 1.6047 -3.274 -3.2209 2.8216 2.1426 0.5114 -3.7646 1.7011 2.6284 0.258 2.551 -0.2987 -0.5213 1.991 -1.6345 -1.8572 -2.4138 0.6189 -0.4474 -1.7048 -0.7263 -1.8554 1.9796 1.8285 2.4068 3.6673 2.1903 2.7491 0.2919 -0.0981 1.9153 -2.0576 -2.454 -0.3194 -2.5662 -4.1667 -4.3296 -0.7905 -2.8264 1.146 -1.0384 0.8547 -0.1483 0.4468 -0.3851 0.2896 0.0181 1.1488 -0.715 -0.9122 1.0034 -0.8604 -0.0013 -0.4356 -1.3182 -0.8461 1.2778 0.4754 1.5072 0.1526 -1.4514 -0.2416 -1.8923 -0.218 1.9418 -1.3916 -1.9351 1.681 -1.6475 -2.3471 -1.5061 0.4703 -0.8782 2.3163 0.8652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B61FA200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.7412 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17620492623628948329 12054548 360 18266748986984379718 12553582 1 18267303119069118910 12596599 1 17987532539968826495 128993 33 18272936020207179799 13140716 1 18411412895612711216 14178342 30 18341323452958521768 1420 336 17761759681330332519 14251711 518 18265606598370974927 14251757 17 17901626533292756767 14251757 5 17260491175114167678 15209289 33 17982178017220997280 15635459 17 18335133215657930735 17492 54 17540242572504497773 18219364 16 18117549845919716943 20645477 70 18119516876912141943 21236236 1 16463609711951539156 21634736 98 17903649488506404150 22802520 49 18193276295289590186 23419403 2 14792682638311306241 238 59 17976227413072636015 2748010 2 18335408110555138588 5282274 181 17469907922041480195 598444 67 17901954037149342341 6287921 2 18052844686047355139 6443956 14 18265052612562978717 81228 2 17906719311410863776 9925002 15 14878002198143884381 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 5.04 3.94 1.25 1.83 0.44 0.06 1.01 0 -1.63 -0.29 0.42 -0.02 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 779.277 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 89 30 31 10 13 59 5 40 116 85 63 36 34 65 103 84 4 118 39 53 73 70 104 52 79 66 111 3 19 83 18 43 121 87 42 27 102 61 11 74 47 100 114 112 117 29 68 37 69 82 8 60 80 2 9 25 56 6 75 122 81 23 71 109 50 12 98 106 41 14 67 95 21 35 28 96 113 78 92 46 115 93 54 101 99 108 22 119 17 16 97 123 7 38 86 88 107 51 44 58 105 62 90 55 124 77 49 110 20 91 76 120 48 94 26 24 45 57 72 33 32 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.15 11 0.44 12 -0.15 13 -0.15 14 0.1 15 0.17 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.73 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 35 0.15 36 0.15 4 -0.9 5 0.14 6 0.06 7 -0.14 8 0.57 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 3 15 16 17 18 19 rings 6 7 9 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 2