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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1.1118 -0.0224 -3.7399 -5.0331 -7.0545 4.2908 5.6672 0.7015 3.1573 1.8288 6.3153 0.3196 4.4327 6.4132 5.0692 -0.6331 6.6156 5.509 1.065 -1.6188 0.6139 -0.9654 4.0406 -2.9629 -3.3059 -2.3099 -4.0058 -4.7181 -5.4074 -5.745 -7.4055 3.9881 3.4173 3.0803 1.9156 1.603 7.3195 5.7332 0.8181 6.7859 7.1525 4.396 5.2219 6.2077 6.7779 7.598 4.9556 6.4875 4.9888 0.2051 1.8568 1.3818 0.1324 1.6785 0.1886 3.5926 4.1567 -2.5816 -0.4566 -6.1653 -8.4414 -6.7758 -7.3476 2.1292 -2.4401 2.7722 -2.3983 -0.5585 -0.0179 0.7155 0.5165 0.5897 -0.084 0.4012 1.979 -1.4936 -1.0971 -1.8063 -0.1223 0.2634 2.2445 0.4174 0.8579 2.4207 -1.463 -2.4614 0.5376 -0.8135 -1.8087 1.5802 -1.2178 1.1397 -0.1494 -0.6331 0.0804 0.4908 1.6603 -1.1471 -0.0333 0.8408 0.8768 2.688 -1.238 -1.5618 -1.4983 -2.8853 0.539 -0.8185 0.7403 2.5094 2.7363 2.6799 0.6572 1.1162 -0.5971 1.7592 2.4776 3.4166 -2.2261 -3.5102 -2.8584 -3.3055 1.9161 -0.9789 -1.3502 0.3505 0.4868 0.3329 0.2724 -0.1405 -0.2285 -0.7335 -0.5875 0.6385 0.1076 -0.2032 0.787 0.2732 -0.3924 1.0869 0.9374 0.414 -1.7255 -0.7173 2.1311 0.3653 -1.162 0.3111 -1.2354 0.2248 0.115 0.1559 0.1821 -0.0432 0.0242 -0.0808 -1.5965 -1.7868 1.165 -0.0833 0.0332 -1.275 0.8402 1.5871 0.9458 2.1084 0.4236 1.746 1.0605 -2.705 -1.7337 -1.6317 -1.6251 -0.7711 0.1421 2.77 2.4191 2.4004 -1.8908 -1.3913 -1.3344 -2.1949 -0.9837 0.0676 0.2414 -0.0033 -1.664 -2.1346 -2.0758 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 045D26F900000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.5892 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18408606972193490000 10906281 52 18268450017007846138 11524674 6 16200151010924335207 11578080 2 13253700551246972059 11719270 70 18272931605598218598 12236239 1 17894349977539370240 12516196 113 17561082505655196848 12788726 201 18271534104712279008 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11386362685984318747 3004659 81 18335425651913439590 3009799 131 18040433312851092541 3178227 256 18335153007379012067 335352 9 18411698808118657687 34797466 226 17418379121117715968 350125 39 18411420609859375241 404807 14 17550403842816239102 4073 2 17823143479059305706 4325135 7 18408886248521179796 484989 97 18117841225998737483 5283173 99 18338237068258871400 59755656 215 18412542111545808791 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 608.62 18.55 2.6 1.23 2.79 0.15 0.02 -3.08 4.78 -0.06 0.25 -1.12 -0.01 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1320.477 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 7 16 10 37 34 13 17 3 9 24 32 20 15 4 27 12 25 21 29 22 23 19 33 36 31 18 5 11 14 1 6 30 8 35 28 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.36 12 0.28 13 -0.28 15 0.14 16 -0.14 2 -0.53 20 0.08 22 0.08 23 -0.3 24 0.09 25 0.09 26 -0.15 27 0.47 28 0.47 29 -0.14 3 -0.57 30 0.09 31 0.28 4 -0.57 5 -0.36 56 0.15 57 0.15 58 0.15 59 0.45 6 0.14 60 0.15 8 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 17 18 hydrophobe 5 1 8 12 16 20 rings 6 16 20 22 24 25 26 rings 6 24 25 27 28 29 30 rings 6 6 7 11 13 14 15 rings 31 3 2 1 0 0 0 0 1 5