56593282 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 56 57 58 59 60 61 62 63 64 8 8 8 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 28 28 29 30 30 30 31 31 31 32 32 32 19 30 23 31 25 32 8 9 12 10 11 13 12 15 15 16 11 33 34 10 35 36 37 38 39 40 14 19 20 16 21 17 22 18 41 42 26 27 43 24 28 44 23 45 25 46 25 29 47 48 49 50 51 52 53 29 54 55 56 57 58 59 60 61 62 63 64 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 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 56 57 58 59 60 61 62 63 64 -5.0126 3.2456 5.6837 -0.2504 -2.8705 1.0242 3.4307 -0.9311 -1.1162 -2.1658 -1.9872 1.0079 -4.1139 2.1532 2.2511 3.3784 2.3172 1.5921 -5.1718 -4.2979 2.1105 4.5467 3.2934 -6.4139 4.5127 1.6679 2.1791 -5.5401 -6.5981 -6.1493 1.9531 6.2713 -0.2075 -1.3715 -1.6047 -0.5196 -2.824 -1.675 -1.4867 -2.5307 3.3668 1.8748 0.5325 -3.5079 1.1395 5.5108 -7.2812 1.1258 1.2199 2.7055 1.6783 2.052 3.2488 -5.6839 -7.5648 -5.8431 -6.9675 -6.4645 2.1048 1.3711 1.4177 7.192 5.5951 6.521 1.2972 3.757 2.434 0.0867 1.0888 -1.8648 -1.7529 0.5006 -0.2797 0.8075 1.572 -0.5227 0.5417 0.2679 -2.4058 -0.4135 -3.8909 -4.656 0.6522 -0.1225 1.6687 0.344 2.4008 0.0987 1.7374 -6.1655 -4.3239 -0.676 -0.5655 1.3608 4.3565 2.6673 0.9157 -0.3846 -1.239 -0.4014 0.4784 1.726 2.4843 1.8575 -4.2106 -4.1715 -4.3696 -0.2383 2.1451 -0.1584 0.1442 -6.7124 -6.4265 -6.5165 -4.9011 -3.2644 -4.5564 -1.1939 -0.9971 1.9071 1.9306 0.3643 5.4382 4.183 4.0457 3.2388 3.2484 1.7188 -1.7225 -0.0023 0.1602 0.1953 0.0732 0.3787 0.429 1.4327 -0.9402 -1.1782 1.1377 0.2742 0.3698 0.2411 0.4507 0.3239 0.5667 -0.5679 -0.5323 1.5825 0.1314 0.2939 0.1037 -0.2218 0.185 -0.3267 -1.9421 1.8931 0.9909 -2.5811 -0.0805 -1.1181 2.1448 1.903 -0.7279 -1.8526 -1.9869 -1.5241 0.7875 2.0457 0.6052 1.531 -0.5737 2.3158 0.0642 0.3573 -0.8712 -1.1054 0.6379 -0.325 -2.7269 -2.1864 -1.9829 2.8369 1.2338 -3.4794 -2.1276 -2.909 -0.1585 0.8312 -0.9842 -0.9728 -1.7531 -1.6041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 035F8B8200000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.002 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17914923966430892851 10835480 77 18260541209228237069 11062273 19 18263925441488013870 11135926 11 18413389830409576907 11181472 205 18200599069724696313 11421498 54 17918002641569112840 11719270 70 18410848863617662306 11991303 11 18120385495509447782 12107183 9 17551525340613231897 12236239 1 17847066588136333913 12730499 353 18334861631996138576 12788726 201 17274553048675662097 13009979 54 17343222913875264410 13583140 156 18334572434963680869 13785724 45 17695639450199004807 13911987 19 18338802315761482644 14068700 686 18333732394599734797 14294032 229 18046631376462200750 14790565 3 18123472940801917819 15183329 4 10375606884161462329 15219462 58 17977424635449151545 15419008 42 17970607624760458413 15484559 13 18341894087346608750 16989378 47 17559124164014732598 16991971 28 18121779431604745314 17492 89 18125724487429103019 19315958 150 18338249211128190235 19319366 153 18201432610146838322 20028762 73 18272654541420720518 20775438 99 17543026170911672060 23559900 14 18190456070051085187 255183 451 17913778214716450262 3103668 31 17834679670516432038 3178227 256 18408609179970068088 38695281 34 18339359768594056282 4015057 19 18265039255441625709 4073 2 18040157314659363161 4144715 1 18189911833576595409 4403749 210 18120651598365676248 5309563 4 17979637827644388462 6669772 16 18271818938495879006 6695519 79 18270126849918843155 9658208 31 18055353793800198616 9777508 108 17908139137815857066 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.01 14.77 6.09 1.54 18.32 9.28 -0.59 -8.58 -1.66 -11.88 -1.79 2.65 0.1 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1330.406 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 121 127 132 99 114 92 87 84 41 128 71 34 101 20 152 134 4 138 125 73 131 135 147 80 123 148 154 79 140 74 29 117 98 110 149 54 19 96 36 109 94 70 37 120 151 28 81 68 47 69 112 91 146 157 27 102 18 48 150 23 111 30 49 115 45 39 16 118 55 25 129 100 8 83 32 89 158 10 31 130 108 26 65 38 17 105 40 6 72 145 86 141 155 160 144 77 103 75 59 133 42 5 51 43 33 85 15 24 62 95 126 90 93 124 56 1 153 107 61 136 139 113 88 137 52 97 46 106 159 116 143 58 156 60 63 57 35 76 7 78 44 142 66 119 104 9 122 12 64 67 53 82 50 22 14 21 13 2 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.1 15 0.48 16 0.31 17 0.14 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.28 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 54 0.15 55 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 18 26 27 hydrophobe 3 4 6 12 cation 3 6 7 15 cation 6 13 19 20 24 28 29 rings 6 14 16 21 22 23 25 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 15 16 rings 32 0 0 0 0 0 0 0 1 4