53301239 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 8 8 8 8 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 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 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 26 26 27 27 28 28 28 29 29 30 30 31 32 32 32 12 25 12 14 24 32 7 14 15 7 8 10 12 9 33 11 34 35 11 16 13 18 17 14 19 23 36 37 20 38 21 39 22 40 24 41 21 42 43 24 44 26 27 28 45 46 29 47 30 48 49 50 51 31 52 31 53 54 55 56 57 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 6 7 10 8 12 2 1 7 5 6 9 33 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 -1.5357 -0.4741 0.2973 4.5129 -0.5636 0.4073 -0.3549 0.9779 0.4994 1.4896 1.2453 -0.5653 1.4852 0.3696 -1.7897 0.5767 2.0745 2.5087 2.5078 1.4211 2.1639 3.5216 -2.9141 3.5269 -2.5321 -3.1072 -3.7657 -3.5295 -4.152 -4.8105 -5.0037 5.5124 -1.3307 0.2578 1.8933 -1.6018 -2.0687 -0.003 2.6437 2.5236 2.5171 1.498 2.8103 4.269 -2.0542 -3.0434 -2.4531 -3.6336 -4.3079 -4.0012 -3.0281 -4.3026 -5.4735 -5.8172 6.0836 5.0854 6.2164 -0.952 1.0918 1.8071 3.1623 -0.0084 -0.6244 -1.0714 -1.9668 -2.2193 0.3994 -2.736 -0.0372 1.1193 0.9971 -0.0631 -2.799 -3.8337 0.6748 2.0409 -3.8981 -4.4127 1.5924 0.6846 2.2675 -0.5225 2.038 0.0256 -1.6425 2.7325 0.72 2.0734 3.3601 -1.5023 -2.5301 -1.8556 0.3643 -1.1092 -2.4198 -4.2352 0.1791 2.5999 -4.3644 -5.2718 1.7314 -0.2729 0.3635 2.5643 -1.0297 -1.3472 -1.9183 -2.5396 3.7863 0.2066 2.6141 2.4439 3.7753 4.1028 -2.2354 -2.4149 2.4492 0.1926 1.2942 -0.9632 0.3203 -1.5224 0.8016 -0.6495 -0.2639 -1.9521 0.5556 1.5266 2.0832 2.0582 -0.1015 -1.5813 0.8358 2.2369 1.1643 -1.2999 1.4268 -0.0863 -3.1684 1.7036 0.5403 -3.3751 1.0938 -0.0696 0.2072 -0.8068 0.0678 -2.1263 -2.1086 3.0761 2.2589 2.8926 -0.933 -2.5489 1.7688 3.2154 1.3212 -2.0734 -4.1222 -2.7766 2.3933 0.3191 -4.084 -2.4263 -3.753 1.3095 -0.7598 -0.2677 -0.9914 -1.726 -0.4173 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4FF700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.743 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 13915369073293165200 11421498 54 18126268969323962159 11578080 2 17750517282695608109 11582403 64 18129681753983010052 12160290 23 17478091535573419082 12788726 201 16960441530067837082 133893 2 18118937270474620966 13583140 156 18339655455627904105 13726171 33 17631752512378318281 14955137 171 18054232025230330310 15163728 17 18043842902667389653 17492 54 17203341021623295793 17980427 23 17623858919989746385 17980427 26 18336551520980070798 1813 80 17835235645389794715 18681886 176 17487348031783191244 21033648 29 18045249208299310528 21285901 2 15361388389555945235 229495 10 18266166258590652445 23419403 2 17315350332523072878 24941158 1 17823963555413570071 25222932 49 18127697243993423119 3380486 77 17619080434445687835 35225 105 17612572824009735330 3759504 43 18194133034386987920 376196 1 17988095473090837024 394222 165 18200040542384192866 404807 78 17465928768783092923 4058900 60 18263668237155669872 513532 50 17168427052538419305 5171179 24 17752756927546331613 5895379 119 16837429904224626881 59444896 2 18198598048086336218 59755656 520 18263647440976438940 6371380 46 18337688472914075348 9981440 41 18261405497685476321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.09 7.91 4.9 2.97 4.16 3.17 -1.84 -8.78 -0.75 -6.79 1.99 2.27 1.18 -2.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1399.144 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.4 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 26 15 8 25 5 19 20 28 18 21 3 33 30 23 24 11 17 12 6 7 32 13 14 27 9 4 29 16 31 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.43 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.54 15 0.44 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.08 25 0.28 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 5 -0.66 52 0.15 53 0.15 54 0.15 6 0.2 7 0.44 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 6 7 8 9 11 rings 6 10 13 18 19 22 24 rings 6 23 26 27 29 30 31 rings 6 5 6 7 10 13 14 rings 6 9 11 16 17 20 21 rings 32 2 2 0 0 0 0 0 1 1