70164190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 19 20 13 10 11 12 7 13 44 21 25 50 7 8 9 32 10 33 11 34 35 12 36 37 38 39 40 41 42 43 14 15 16 17 45 18 46 19 47 19 48 21 22 23 24 49 26 51 26 52 27 28 53 29 54 30 55 31 56 31 57 58 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 7 4 10 6 33 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 3.7462 -2.333 -5.4714 -2.8278 3.0783 -5.0852 -4.2138 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-0.8137 1.1844 -1.129 -0.1299 1.857 -0.4851 1.2333 0.3433 1.4523 1.973 -2.3316 -1.6969 -0.7795 -1.6535 -0.428 0.0468 0.755 2.0381 -1.6952 2.7946 -0.9133 -0.2698 1.7767 -1.1 -2.0062 -2.4228 2.5277 -1.6078 1.9624 -2.1512 -0.3751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E9EDE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.2052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18410855507826554264 10864689 126 18340487776902755503 11488393 25 17844262722054174270 11578080 2 17679010509729174053 12596602 18 16916783033032945617 13150687 139 18115043999814256796 13383661 66 18059874856153217126 13402501 40 18409452500729731195 1361 2 18333735749486118524 13617811 41 18259981600131852397 14617045 38 18410014325670473369 14840074 17 18413669110953476751 15001296 14 18270667796707099321 15537594 2 18343297059466267847 16114785 44 15328109934605440952 17492 54 18334304171301071866 19319366 153 18261104163081272434 20028762 73 18060420192677697254 20764821 26 18190183567203345035 21133410 62 18189596355248967735 21344244 181 17988657272420161510 22393880 68 18267583512057189924 23516275 137 17345219811564272790 23559900 14 18335135436525813865 338550 245 18265050421586066101 3737641 26 18199756838398641631 404807 78 17749966581810164939 4258327 124 17824001115768114316 437795 51 18341337763947365367 437795 70 18128260176033486566 463206 1 18341889753492166555 484989 97 18338530719916155210 508706 21 18118119401765520099 5309563 4 18410289216573472349 59755656 215 18334570231587740757 86090 222 18340762723565729482 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621 15.28 4.24 1.59 12.91 3.35 0.14 -1.19 -4.76 -1.72 0.5 -0.65 0.04 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1340.362 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 341.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 33 12 15 74 2 32 42 13 17 47 59 35 63 27 65 48 71 66 39 21 16 73 61 45 58 51 28 70 38 19 64 5 8 22 62 49 4 10 41 44 14 25 3 68 34 23 7 76 46 72 57 18 11 29 50 20 69 6 60 31 36 30 9 37 67 75 24 55 26 40 54 43 56 52 53 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 4 -0.73 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 7 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 26 rings 6 25 27 28 29 30 31 rings 8 3 6 7 8 9 10 11 12 rings 31 1 1 0 0 0 0 0 1 2