70480657 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 15 8 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 7 8 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 20 21 21 5 7 8 9 15 16 13 20 14 29 17 18 36 37 22 16 18 19 18 22 34 14 16 23 15 24 17 25 26 27 28 21 30 31 32 33 22 35 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 13 3 14 16 23 3 1 14 4 13 15 24 3 1 15 2 17 14 25 2 1 16 2 13 11 26 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 4.0003 0.3959 -0.3332 0.6767 2.9543 -3.6353 3.2009 5.1428 4.499 -4.3002 -1.763 -3.9644 -0.4826 0.868 1.4839 -0.8368 2.436 -3.151 -1.3009 -0.2534 -2.0886 -3.5483 -1.2544 1.5154 1.9928 -1.232 1.9156 3.2594 1.5562 -0.2316 -0.2069 0.6458 -1.1454 -4.9636 -1.6909 3.5924 5.9346 1.5526 -0.5556 -1.2041 -3.649 0.4901 -1.3083 2.1283 0.6192 2.5958 2.9949 -0.0629 0.8348 -1.9934 -2.5391 -1.3927 -1.1152 -0.5277 -0.2597 1.1546 -2.0141 2.1884 2.063 -2.7581 -2.8701 -1.7481 -1.7349 -0.0559 -1.1359 -3.9517 1.2513 -1.3506 -2.6346 -2.6406 0.7142 3.1192 2.869 1.0447 -0.1369 -1.186 1.6507 -0.8145 -0.7681 -1.052 1.1455 0.5253 -1.0936 0.459 -0.4164 -0.2992 0.476 0.06 -0.7434 -0.7145 0.0705 -0.6215 0.075 2.815 0.3782 0.1909 0.6245 0.8751 -1.647 -1.5293 0.9087 0.4575 -1.0984 0.2274 3.6833 2.8192 2.9139 -0.4398 0.7635 1.6556 0.9179 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433731100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 24.101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.015 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12173636 292 18269827786998307070 122479 349 18335706069906143748 12403260 363 18339631326422702382 12633257 1 17531231882259237056 12788726 201 17829603212778079514 13583140 156 17172646857965215921 13590594 115 17474967423712294602 13764800 53 18117565239356591474 14178342 30 17749686107824031979 14251757 17 16988553641292627528 14251764 38 18409169930699870676 14787075 74 18044371854118378243 15295992 7 18042985189287447962 16945 1 18410581660633068871 17980427 23 17909235049924026186 21524375 3 18334850624042548398 23419403 2 17759005516319513819 23558518 356 18260278459622939747 23559900 14 17771621257007580999 34934 24 18340763737769212077 4340502 62 17677063330877099937 474 4 18334014964776820252 5104073 3 18191878816801984705 633830 44 18335984168637685423 7364860 26 18053383201799811590 84936 182 18271243811766490184 9981440 41 18410575119439867482 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 393.81 7.99 3.64 1.45 3.43 0.32 -1.05 -8.57 0.8 0.2 -0.33 0.1 0.94 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 805.154 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 229.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 34 53 28 22 89 63 26 59 54 39 55 32 77 48 64 29 56 67 11 88 61 7 82 30 41 78 38 10 43 21 76 72 62 44 69 45 46 35 15 60 23 24 33 20 81 13 68 50 19 6 42 5 57 71 58 75 12 66 47 86 79 3 87 83 37 18 49 4 52 90 65 85 27 84 74 80 25 36 40 73 8 31 17 70 9 16 51 14 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 1.51 10 -0.57 11 -0.47 12 -0.49 13 0.28 14 0.28 15 0.28 16 0.58 17 0.28 18 0.69 19 -0.04 2 -0.56 20 0.28 21 -0.14 22 0.62 29 0.4 3 -0.56 30 0.15 34 0.37 35 0.15 36 0.5 37 0.5 4 -0.68 5 -0.55 6 -0.57 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 10 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 2 13 14 15 16 rings 6 11 12 18 19 21 22 rings 22 4 2 2 0 0 0 0 1 3