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2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 11 12 15 44 1 1 11 1 14 10 45 2 1 13 7 24 25 48 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 0.3856 1.3464 -1.7261 -3.7363 -2.4685 -7.3187 1.5654 4.2208 -1.7617 0.8525 0.6349 1.9933 0.6374 -0.5493 1.1813 2.9315 1.9039 2.8736 4.1535 0.6886 1.6727 4.9745 0.6292 -0.7135 1.2325 4.7638 4.6933 1.5667 6.3119 -0.5166 -2.114 -2.6362 6.0287 6.8242 0.4255 -0.6167 -4.6393 -4.4792 -5.6998 -5.3796 -6.6002 -6.44 -7.0957 -0.0474 1.5493 2.7902 2.4203 0.5034 -0.6816 -0.394 0.4755 1.216 2.1675 1.6878 -0.0186 -0.9835 -0.7438 1.322 0.6058 2.2311 4.8833 4.1123 5.7351 4.0857 2.3671 6.9381 -1.3395 -2.0216 -3.1635 -1.5337 6.4482 7.859 0.3483 -1.5075 -2.5712 -3.6541 -5.8296 -5.196 -7.4244 -6.1426 -7.1845 -7.887 0.5453 -0.0748 2.7824 1.562 -0.1045 -2.3809 1.8848 0.3729 2.1358 2.9179 1.7298 2.6344 2.5741 1.9678 4.2128 -0.0927 0.5501 -1.2985 -1.5401 -0.6603 -2.1144 -0.4734 -1.82 1.8619 2.6645 1.5267 -2.5646 -3.2181 -0.377 -2.6325 3.5035 1.0846 -2.4815 -1.403 -4.0181 -3.7232 0.5682 -0.0748 0.2202 -1.0658 -0.7708 -1.4138 -2.9972 3.0831 1.5972 2.1193 3.5732 3.6036 1.0936 2.8151 4.4731 5.0584 4.1367 -0.6076 -0.8156 1.4858 1.0242 1.6999 3.2999 3.1149 2.3385 1.8277 1.2547 -3.4119 -3.4589 0.4606 -2.4327 3.6121 3.6862 4.2543 -3.2681 -1.3573 -4.8683 -4.3445 2.3016 0.1928 0.7181 -1.5245 -1.0376 -3.5365 -2.2758 -3.7406 -1.0334 2.597 2.6941 -0.917 -1.9046 0.6379 1.3892 0.7642 -2.0025 -0.8237 -1.8018 0.1905 2.2824 -2.7422 -1.5799 0.8938 1.6918 0.2081 -0.3772 -1.7331 0.1328 -0.0141 -0.7688 2.3038 3.6816 1.4575 -1.1828 0.9932 -0.4144 -0.7615 -1.5988 -1.6357 -1.5927 -1.2131 0.9764 0.103 -0.5251 0.7024 -1.3616 1.0933 -0.9709 0.2565 1.9054 -0.2361 -2.3948 -0.3458 0.5647 1.9268 -3.3886 -3.4163 -2.3662 -0.8837 -2.0527 -2.1821 -2.5539 1.3116 3.0065 4.1885 4.3177 3.6502 0.7366 2.2789 1.8806 -1.4877 1.6895 -0.1258 -1.4424 -0.5155 -1.8565 -2.131 -2.2142 -1.5425 1.6477 0.0907 2.6769 1.357 -2.3186 2.0588 -1.6268 1.9284 2.7248 2.0469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396633500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 147.4212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.914 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18341339920764708022 10190108 129 18197232359627389312 10653451 467 18412832390868489942 11399939 17 17772463749281512847 11578080 2 17699278082526381960 12107698 1 17060620001738224747 12156800 1 12542405807319008132 12166972 35 18412553127999558715 131258 38 17986938829475624202 13383661 66 18270975531030124478 13782708 43 18338510837958862150 14068700 675 18342466923660324985 14279260 333 17701816593156543174 14955137 171 18334858315933337301 15001296 14 17680425847640439751 15721738 202 18410575106154363345 16114785 44 15258853836244509416 22223350 30 17981886655651616555 23559900 14 18260259742951763357 437795 51 18271803549479889574 469060 322 18117010883522317276 6823239 73 18040707083094564269 86090 222 18408876347846499027 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 834.76 14.64 5.01 2.78 14.38 0.17 -1.46 -12.37 1.22 0.04 -0.33 0.25 2.49 3.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1803.671 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 36 38 37 24 25 35 30 14 2 22 26 20 7 12 28 21 29 4 27 34 31 3 11 18 5 15 17 6 8 19 33 32 9 10 13 23 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.56 11 0.28 12 0.3 13 0.3 14 0.3 16 -0.24 17 0.71 18 -0.05 2 -0.57 20 0.42 21 0.05 22 -0.15 23 -0.14 24 0.28 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.3 32 0.78 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 42 0.08 43 0.28 5 -0.57 6 -0.36 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 0.05 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 cation 5 8 16 18 19 22 rings 6 19 22 27 29 33 34 rings 6 21 23 28 30 35 36 rings 6 37 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1