44420925 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 17 18 19 22 22 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 12 14 11 38 13 39 21 24 14 16 18 18 19 16 21 20 21 20 48 49 26 27 51 12 13 32 15 33 14 34 35 17 36 37 19 40 41 42 43 20 23 24 44 45 25 27 46 47 26 28 29 50 30 52 31 53 31 54 55 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 11 2 13 12 32 2 1 12 1 11 15 33 1 1 13 3 14 11 34 2 1 14 1 5 13 35 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -4.5537 -3.3483 -1.6139 1.6815 -2.8299 -3.1004 -0.5073 0.4389 -0.8295 5.8676 -3.9062 -5.0912 -2.9556 -3.1676 -6.1236 -1.6297 -7.2183 -3.6806 -1.8183 -0.7281 0.4762 3.1408 4.208 1.7424 4.5285 5.5728 5.0482 4.029 6.1447 4.5913 5.6328 -4.1493 -5.576 -3.2561 -2.5461 -6.5671 -5.654 -4.0042 -1.5903 -6.8273 -7.9727 -7.7191 -4.7041 3.1881 3.3522 1.5057 1.0229 -1.6992 -0.0231 5.1371 6.5852 3.218 6.9554 4.2101 6.0548 -0.7596 -3.5344 -2.1974 1.4679 0.7136 2.6929 0.9037 3.0536 4.7088 0.8218 -2.838 -2.0227 -1.7586 -0.6657 -1.7412 1.3565 -0.8161 1.5562 2.5817 3.4455 1.8252 -0.0568 0.0444 0.1844 -0.9409 -0.4282 1.1163 -2.2237 -1.1371 -2.9444 -2.4075 -3.5753 -2.4965 -1.4041 -0.8044 -2.6828 -1.2655 -4.1911 -2.9608 0.1702 -0.6717 -1.2379 1.2913 -1.0433 0.6876 -0.5905 0.1223 5.0039 5.3183 2.0624 1.4332 -2.6572 -0.72 -3.9344 -2.9846 -0.859 -1.0189 0.6475 -1.1115 0.0444 1.0334 -0.6408 0.0218 1.1952 0.0422 0.0944 -0.4073 0.5725 -0.47 0.6758 -0.0622 0.1756 0.7096 0.5571 0.5875 -0.5488 -2.2728 -1.2102 -1.7149 -0.2349 0.5379 -1.0143 0.0655 1.6002 1.1254 1.8797 0.8649 -1.2687 1.566 -1.3629 1.0189 1.5447 -1.3095 1.2493 -0.0925 0.9557 -0.7018 0.9351 -2.7482 -3.051 -0.9745 -2.541 1.6181 1.2043 -1.53 0.4063 -0.5127 2.1879 1.3617 2.6985 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5CF3D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.5271 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 92.056 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18057611953981025217 10319688 67 17631464367443848321 10319926 262 17986110704726641310 10622 236 18114455670028469322 10939801 23 18268994353036931558 12166972 35 17822009830466965054 12342043 65 16843349825320714044 12788726 201 18338814371797395054 14394314 77 18411141376565267385 14464042 87 18334859424167144714 14844126 61 18411698755925098003 14950920 106 18266726988615316960 15001296 14 18186522128831475274 15250474 111 18335139778663390438 16728300 4 18335413522515079823 17857418 61 18334012804650714086 19315092 285 17677592225955911728 20511986 3 18187916279526223710 20567600 70 18268151040049785004 21033648 29 16702304520495227342 21458453 9 16915360316399739842 21703447 108 18269554008593097200 21728266 224 18408886213607858828 23559900 14 18197776820443374881 3004659 81 18261969529933492462 3298306 158 12540694825655934744 3882209 13 17055243548703449047 3886686 26 17619347602744247606 463206 1 18263927815856660802 50080093 196 17317875863757201418 5085150 59 18342454791063509703 5104073 3 18272931605439722880 57035037 87 14979960234432603465 613672 6 18201728383312621975 6201320 77 17097807753181027603 6697151 62 18058156401795284781 9961470 85 17836928897876042439 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.6 16.47 4.59 1.49 2.8 2.38 -0.25 -13.24 3.33 -2.86 1.77 1.94 -0.11 -2.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1285.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 82 71 12 17 27 37 77 21 54 58 15 29 26 28 65 67 22 36 60 83 79 78 32 50 2 13 72 70 53 38 63 34 47 59 33 46 64 6 74 75 9 68 73 80 16 44 69 25 52 4 35 48 42 62 57 19 5 10 39 55 20 61 51 24 56 3 8 43 66 45 41 14 30 11 40 18 81 76 31 49 7 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.56 10 0.03 11 0.28 12 0.28 13 0.28 14 0.54 16 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.7 22 0.18 23 -0.18 24 0.28 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 38 0.4 39 0.4 4 -0.36 43 0.15 48 0.4 49 0.4 5 0.05 50 0.15 51 0.27 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 18 1 1 acceptor 1 10 cation 1 10 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 9 cation 1 9 donor 3 5 6 18 cation 3 5 7 16 cation 3 7 8 21 cation 5 1 11 12 13 14 rings 5 10 23 25 26 27 rings 5 5 6 16 18 19 rings 6 25 26 28 29 30 31 rings 6 7 8 16 19 20 21 rings 31 4 4 0 0 0 0 0 1 3