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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 5.9276 7.6243 5.6432 -6.3672 -6.3683 -5.7936 -7.386 -5.0104 -0.3352 -0.3 1.6411 -0.227 3.6121 -4.135 -6.3092 -5.2049 -2.6694 -7.2087 -6.1311 -1.7071 0.3642 1.7453 0.4212 2.3405 4.3097 2.484 5.6681 3.7965 6.7184 -1.569 5.9222 8.0226 -2.4119 -2.0593 6.4843 7.2263 -4.2356 8.2764 -3.7451 -3.3927 -5.6613 -4.3729 -4.2657 -6.1771 -6.7938 -5.6466 -4.255 -2.447 -2.4789 -6.8001 -8.1966 -6.3256 -5.6863 -1.9358 -1.8479 0.1482 2.0622 0.3496 4.3817 5.1158 8.8565 -2.0509 -1.4137 7.4241 9.2918 -4.3854 -3.7659 -1.5496 -0.3433 0.5471 -2.4673 -3.4298 -4.5574 2.6983 3.131 2.7211 0.4529 1.8308 -1.846 0.9479 2.8735 3.6538 1.9099 2.9165 3.9034 2.1999 2.6713 1.6171 -0.4842 -0.5867 0.7813 -0.1228 -1.5803 0.1619 -1.3993 0.0765 -2.2152 0.5278 0.3571 -1.4173 -3.38 -0.3119 0.8082 -2.9485 0.7228 -1.7839 -3.7465 -3.3401 1.9224 3.658 4.5982 2.9379 1.118 1.5392 3.8916 2.1661 4.6825 4.2363 1.2774 2.9204 1.7292 3.4626 3.6116 -2.5784 -2.5984 -2.2355 0.6002 0.2973 -0.5123 -4.0105 1.0932 0.9412 -1.153 -4.6554 -1.4115 -2.0198 -1.9136 1.0378 -0.9057 0.8627 1.4689 -0.0379 -1.4565 -0.9788 -0.6143 -0.4859 0.221 -1.1795 -0.4839 0.7563 -0.7427 0.7234 1.9339 -1.903 -0.9953 -0.1078 -0.5271 -0.1678 0.6712 0.3613 1.0683 0.7608 0.1542 -0.3016 2.3902 0.5622 0.4721 -0.8922 -1.2707 2.798 0.0642 1.8841 0.6549 -0.7093 0.2596 -1.673 -1.9367 -1.0242 -1.1607 0.1371 1.1537 -0.289 0.0333 1.3785 0.3895 2.4904 2.6311 -2.4155 -2.6492 -1.4538 0.4331 -0.8527 1.1278 3.1163 -0.1317 0.9535 -1.4982 3.8272 2.202 1.2649 -1.1737 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009D59AA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 117.6846 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.859 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17973998458132261437 10554248 39 14549026485631520712 10951579 204 18270699579254593988 12133447 93 18340216232396900638 13383665 225 18261406563638991502 13383668 254 16343123853942919552 13540713 5 18041850634879527652 14294032 229 18187646856143720412 14395042 24 18336274531341901555 15131766 46 15142405453468793534 15264996 74 18343009001269978567 15328684 2 17968641766430808032 15400415 2 17759515574162927397 15444296 121 18115035202729346683 23522609 53 17749689457840670196 244849 19 17345493533940040556 255183 313 18262230028469640709 397830 11 18129656521651909744 4403749 210 18116425948138268725 58083652 198 16370721573855898300 59521120 56 18411985758107928837 6009941 240 18202843249601221352 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 764.36 24.4 5.35 1.86 19.6 2.26 -0.41 -7.83 -9.93 -18.54 0.43 2.52 -0.94 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1670.881 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 416.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 31 55 25 30 10 60 22 51 38 19 28 26 44 56 39 5 53 33 36 20 29 27 32 18 50 52 16 21 64 47 37 59 68 3 35 23 42 57 49 4 9 43 24 46 63 61 58 54 17 45 13 14 41 66 67 7 8 34 48 40 62 11 12 6 2 15 65 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.34 10 -0.62 11 -0.62 12 -0.6 13 -0.62 14 0.27 15 0.27 16 0.27 18 0.28 19 0.28 2 -0.34 20 0.37 21 0.72 23 0.41 24 0.62 25 0.31 26 -0.15 28 -0.15 29 -0.14 3 -0.34 30 0.1 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 1.16 36 -0.15 37 -0.14 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 1.16 5 -0.34 56 0.4 57 0.15 58 0.4 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.56 8 -0.81 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 12 donor 1 13 acceptor 1 7 acceptor 1 8 cation 1 9 donor 4 9 10 11 21 cation 6 10 11 21 22 23 24 rings 6 13 22 24 25 26 28 rings 6 27 29 31 32 36 38 rings 6 30 33 34 37 39 40 rings 6 7 8 15 16 18 19 rings 41 0 0 0 0 0 0 0 1 12