56496208 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 16 16 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 23 23 24 25 25 26 26 27 27 28 19 21 22 23 10 15 12 16 14 8 11 14 22 24 9 29 30 10 13 12 20 31 32 17 18 33 19 16 34 35 36 37 18 38 39 40 41 42 43 44 22 45 46 24 25 26 27 47 28 48 28 49 50 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 2.6407 4.7325 -3.3511 -5.822 0.9437 -0.3822 2.9249 -0.8977 -2.1894 -3.4013 -0.8577 -4.598 -2.1732 0.5264 -4.5728 -5.7595 -4.5794 -3.3657 0.9642 0.0423 3.5641 3.6433 4.219 3.2439 4.6482 2.68 4.074 3.1025 -0.1665 -0.9604 -1.8718 -0.9569 -1.2424 -4.6099 -4.5533 -5.7 -6.6924 -5.5041 -3.3494 0.9539 0.2747 -0.3302 0.0732 1.071 4.5753 3.1229 5.4061 1.9191 4.3918 2.6667 -3.455 -0.5213 0.7037 0.6422 -1.1177 -1.0946 -0.2615 0.2364 0.2409 0.4728 -1.7998 0.454 0.0201 -1.6854 1.2616 0.4974 0.2466 0.0283 -3.0945 -1.5422 -2.6286 -1.1415 1.0787 1.0167 2.3005 2.222 3.4784 3.4419 0.8184 0.7472 -1.4597 -2.8716 -0.1433 2.3224 1.1941 -0.5713 0.8903 0.2433 -0.1368 -3.3237 -3.7839 -2.0789 -0.4758 -1.8638 -3.0512 -2.854 2.3366 2.2042 4.4349 4.3681 -0.7618 -0.8188 1.4284 -0.0554 -1.5534 0.3679 1.0025 0.1771 -0.5727 0.0784 1.5633 -0.6425 -1.9502 -0.5408 1.9201 1.3662 -2.0221 -2.6745 -0.1799 2.754 0.5548 0.3451 -0.4322 0.5678 -0.9749 1.0397 -0.4902 0.504 -0.3995 1.1443 1.7969 1.371 -2.4841 1.6429 3.0122 1.6071 1.7821 -2.5926 -3.748 0.8823 -0.6783 3.6321 3.0008 2.5735 0.5735 1.5311 -1.7514 1.8148 -0.8969 0.8682 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035E105000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.6864 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17676500445168794198 10615611 76 17845667958159376561 10937287 8 18123467452335009836 11578080 2 18192176933985981411 12403259 415 17748826293756936317 12616971 3 18202275866977760639 12633257 1 18114452423222805618 12788726 201 17488762115511916696 13583140 156 17532077320163775939 14251764 75 18194410115528278284 14468879 13 18044369659321219698 14848178 96 18338792424715154516 151778 21 18336830883276217188 20465049 17 18341067271792653806 21033648 144 18334850675439848452 21033648 29 17458335347204992709 21033650 10 16271940310538634794 21315764 119 16056055557754004444 21792961 116 17823991039870074754 22122407 14 18269005189498701185 23557571 272 16733266742706941181 23559900 14 18335980892063532674 238 59 18341609343773113270 341906 21 15502650460441096487 38570 142 18271822262615852268 474 4 18341892999949346125 5252454 2 18190178074008622020 57724786 102 18336837475893176884 6034566 193 17900827355268737276 633830 44 18273497896413080476 6823239 73 16371011759041985942 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.36 12.25 3.64 2.11 9.77 0 0.01 -6.65 -0.87 -6.92 0.22 2.57 0.27 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1172.106 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 1 2 152 159 121 36 161 158 64 37 119 134 48 44 18 13 27 141 72 12 24 28 86 32 69 39 47 56 95 103 127 169 21 25 166 133 11 116 139 142 89 53 136 43 160 40 59 61 55 147 99 87 33 102 15 107 162 77 8 109 88 42 154 167 60 145 46 38 66 63 100 92 168 4 35 83 23 130 49 94 140 126 118 111 113 29 125 84 73 108 41 74 155 151 51 143 131 17 115 10 137 171 31 122 91 70 6 144 19 138 14 78 153 57 54 34 7 106 67 85 30 52 93 124 58 164 120 9 123 65 170 146 50 22 114 96 80 5 82 68 104 20 157 3 172 71 97 101 110 117 128 16 75 79 76 165 26 81 62 135 148 129 132 45 112 90 163 156 149 105 98 150 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.46 10 0.08 11 0.3 12 0.08 13 -0.15 14 0.57 15 0.28 16 0.28 17 -0.15 18 -0.15 19 0.29 2 -0.08 21 0.41 22 0.2 23 0.04 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.36 33 0.15 38 0.15 39 0.15 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.66 7 -0.57 8 0.44 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 2 7 22 23 24 rings 6 23 24 25 26 27 28 rings 6 3 4 10 12 15 16 rings 6 9 10 12 13 17 18 rings 28 0 0 0 0 0 0 0 1 1