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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 4.0925 6.6202 2.6902 -6.1201 -3.5843 0.8182 0.3677 3.5645 4.6592 -8.0758 -9.0137 -9.5198 -7.0374 -5.4063 -5.157 -4.4839 -4.2274 -2.4009 -1.2524 -2.349 -0.1054 -0.8922 -1.1839 -0.0324 2.1298 3.2432 2.3359 4.5189 3.1101 4.2387 5.6334 5.5021 3.4193 3.3793 7.8772 2.6415 -7.7415 -9.3061 -8.9447 -9.7879 -10.153 -7.5463 -6.506 -4.8186 -6.1208 -5.6758 -4.5561 -3.9127 -5.0892 -4.8029 -3.5049 -3.2127 -1.4876 -1.1704 0.8692 1.5226 2.1373 6.5966 2.3929 3.9442 2.8699 4.4006 8.6545 7.9955 8.0418 3.6522 2.1094 2.1009 2.3779 1.2223 5.1381 0.6253 -0.4541 -1.5443 -0.8229 -3.9264 -3.1083 1.0084 -0.0073 1.3562 1.631 1.1497 0.209 0.0876 -0.885 -1.0943 -1.0826 -1.7691 -1.7363 -0.5438 -2.4175 -2.4148 -2.021 -1.1838 -3.3817 -1.7734 0.2135 1.026 -0.9415 0.4472 3.0123 4.5078 0.548 6.5479 0.8621 -0.8408 -0.2451 2.028 1.4381 2.1354 2.4198 2.0371 1.455 -0.1944 1.0633 0.5563 -0.72 -1.7997 -1.1318 -1.8226 0.0497 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18342742883983553900 11456790 92 18114179683909050720 12925494 130 18263927807355877377 13878862 14 18335410257922404725 14028597 1 13045942378438144565 14415360 78 18266451204381031692 14556957 393 17203339909806937777 15082195 135 18272368689640025507 15183329 4 17632295649420352703 15320295 198 18334584580498600348 15351339 4 18189895323083993312 18335252 114 18341896273194370044 19053607 189 17973722768361311541 20157964 124 18410857620671460887 20554085 129 16877660141679321315 21033648 29 17603584166276159519 21049683 118 17458897228075308083 21133410 127 17614845544894904236 21792965 78 14763807251453475148 22122407 14 18270977820052248216 23559900 14 18409456894776927690 44317340 157 18411698799260080815 4760202 170 18338786811715619093 58902169 19 17989200434809929599 6086070 43 18341622550786998854 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 693.37 22.29 5.6 1.68 40.63 10.42 -0.98 11.6 11.67 -11.01 -2.89 2 -0.44 2.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1509.741 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 3 12 5 11 7 4 9 1 6 14 8 2 10 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.36 10 -0.19 11 -0.2 12 -0.2 13 0.37 14 0.27 15 0.27 16 0.37 17 0.37 18 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.02 27 0.16 28 0.31 29 -0.15 3 -0.56 30 0.08 31 -0.15 32 0.08 33 0.28 34 0.28 35 0.28 36 0.28 37 0.1 38 0.1 39 0.1 4 -0.81 40 0.1 41 0.1 5 -0.84 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.59 7 -0.71 8 -0.31 9 -0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 acceptor 5 6 7 19 21 22 rings 6 18 19 20 21 23 24 rings 6 26 28 29 30 31 32 rings 6 4 5 14 15 16 17 rings 6 8 9 25 26 27 28 rings 36 0 0 0 0 0 0 0 1 1