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56 57 58 59 60 61 62 63 64 1.7593 4.5109 -0.2109 -3.0765 1.6646 3.8797 3.6048 2.9211 4.8763 4.3289 3.0051 -0.9485 -0.9739 1.1753 -2.2542 -2.3982 1.9689 3.3575 -4.4629 1.4341 -5.0688 -5.2458 4.1844 2.2837 3.6603 -6.4576 -6.6347 -4.2565 -4.6254 -7.2406 0.3367 4.9029 3.7475 2.4331 2.2297 5.8231 4.96 4.641 4.5083 -1.1606 -0.3446 -1.004 -0.4853 -2.7945 -2.0338 -2.9487 -2.3678 0.3573 5.2651 -6.9464 -7.2601 -3.6297 -3.6247 -4.8918 -4.1254 -3.9053 -5.3757 -8.3219 0.0965 -0.0924 -0.1103 5.4384 4.0299 5.5733 4.0728 3.6935 -0.553 -0.2923 -1.9209 -0.9788 -3.3813 -4.5779 -3.7455 -5.1866 -1.9959 -0.6631 -0.3046 -0.6802 0.1345 -0.8535 0.4527 0.2467 -0.167 1.7387 1.0009 -1.2094 1.357 2.8303 2.6389 1.1264 -1.084 2.1345 -2.4725 0.084 4.179 4.377 -3.5863 -4.3425 -5.1568 -3.627 -3.2669 -5.8177 -5.7216 -1.7214 -0.2906 0.7736 -0.7821 -0.0015 1.204 -0.6185 -1.9458 1.8471 1.2259 2.0294 -1.8863 2.5658 1.8052 2.94 -3.0065 -2.2652 -3.1521 0.1818 5.2362 3.6302 3.889 3.6996 4.7988 5.1942 0.521 0.4398 -0.1276 -0.0601 -0.344 -0.2296 -0.5742 0.1194 0.2205 0.2872 -0.3679 1.1309 -1.3507 -0.16 1.0718 -1.2283 -0.0041 -0.0473 -0.0274 0.187 -0.4903 0.4686 0.1049 0.3365 0.2953 -0.4573 0.5017 -1.0272 0.9715 0.0387 0.5503 -0.7491 -1.6472 1.0729 -0.499 -0.3132 1.2037 -0.5529 1.2229 1.3263 1.9671 -1.5484 -2.2088 2.0163 0.9744 -2.1471 -1.1369 0.2161 0.0763 -0.8133 0.8842 -0.2407 -1.858 -1.4123 0.1577 1.7691 1.391 0.0644 0.7044 1.3958 -0.4069 -1.4218 -1.2571 -0.4692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03438C8C00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 154.4306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17040329339345234322 10411042 1 18123470476029305742 10595046 47 18271243919821128503 10673678 19 18043829773600998636 11136131 41 18408879651420096416 11719270 70 18339920524098953032 12107183 9 17982460300104844641 12660671 118 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18412543236779631218 255183 451 18057613075083456062 3178227 256 18410290337939536874 3411729 13 18261950855790482064 3421961 26 18339641144691891930 4015057 19 18411407402956376271 4058900 60 18265909123457221992 4073 2 18261678198508425643 4144715 1 18261399949299677833 437815 12 18192712241756778039 5104073 3 18334298669664146603 5219985 13 18051412061515416020 5265222 85 17904771329253239252 5309563 4 18195247707096987318 57527306 92 15266761318430364882 6004065 56 18337670815697438314 6695519 79 17910695471906481434 6697151 62 18049133619544664783 70251023 43 18264773160199334194 77188 2 18194683658137593502 9777508 108 17476076204080092074 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 626.88 15.47 6.4 0.96 23.23 0.32 -0.07 3.14 -0.08 -15.05 0.6 0.52 -0.03 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1361.425 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 343.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 1 11 13 12 9 7 4 14 10 15 5 3 8 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.36 11 0.51 12 0.37 13 0.37 14 0.41 15 0.37 16 0.37 18 0.31 19 0.1 2 -0.36 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.84 30 -0.15 31 0.28 32 0.28 4 -0.84 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 58 0.15 6 -0.62 7 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 14 cation 3 5 6 11 cation 4 7 8 9 10 rings 6 17 18 20 23 24 25 rings 6 19 21 22 26 27 30 rings 6 3 4 12 13 15 16 rings 6 5 6 11 14 17 18 rings 32 0 0 0 0 0 0 0 1 1