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0.0447 0.8035 0.0252 -0.8805 -0.7711 0.2495 1.3952 2.6189 -0.0583 -2.0701 0.6964 0.1267 0.1416 -0.7993 -1.317 -2.0086 -0.7005 0.9759 -2.0343 0.2808 2.1604 0.0582 -0.1019 -1.7109 -2.2859 2.3757 -0.5525 0.4692 -0.0385 1.2356 -0.8248 0.7783 1.9673 -1.5883 -1.8172 -2.1926 0.8643 0.9577 -0.1654 -0.7905 3.2478 -0.1369 2.0429 3.5305 2.9193 0.0392 -2.3148 -2.9452 -1.9005 -0.1003 -0.3591 -1.4897 -0.8979 -2.0682 -0.0394 -2.8387 -2.4184 -1.3066 3.141 2.2628 1.8505 0.3996 0.6714 -0.2085 -1.0488 -3.4965 -4.1084 -2.7964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443A73000000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 127.0984 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.08 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18411424990852818910 12124843 1 18339912814274019773 13811026 1 18272649082532695910 14279260 333 18270118995025311278 14931854 50 18410282615029137413 15001296 14 18118110596723847241 15264996 154 18191002556926265891 15351339 4 18263357006608518594 15975801 100 17531805732750199524 16067689 391 18129955485751293606 17627616 140 18262794052122415291 17852330 162 18263099842080640204 19311894 1 18268431402725132467 20764821 26 18336253639476131497 21133410 230 17750255728321088051 21792965 78 18267597806320631910 3388396 114 18335692798573185533 354706 132 18041285365817248709 437795 70 18271806860340726615 44880168 125 17131821097418983461 463206 1 18340208591233706721 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 837.73 20.04 5.91 2.44 22.09 0.46 0.29 4.62 19.84 -0.26 -3 -1.13 1.88 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1713.321 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 477.4 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 3 9 15 19 24 5 17 1 14 16 8 12 2 18 10 20 6 13 21 22 4 23 11 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 -0.87 11 -0.54 12 -0.8 13 0.28 16 0.28 17 0.14 18 0.14 2 -0.68 20 -0.29 21 -0.12 23 -0.28 24 0.42 25 0.11 26 0.54 27 0.28 28 0.42 29 0.14 3 -0.43 30 0.12 31 0.54 32 -0.14 33 -0.29 34 0.37 35 0.28 36 -0.15 37 0.62 38 0.78 39 -0.12 4 -0.56 40 0.28 41 -0.15 42 0.14 43 0.04 44 -0.18 5 -0.57 56 0.15 6 -0.57 60 0.4 69 0.4 7 -0.32 70 0.15 71 0.15 74 0.37 77 0.15 8 -0.57 81 0.15 85 0.37 86 0.37 87 0.18 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 10 cation 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 21 25 26 30 31 32 rings 44 6 6 0 3 3 0 0 1 824