62931418 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 16 8 8 7 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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 14 14 15 15 16 16 17 18 18 18 10 13 11 32 11 10 12 6 7 8 9 10 19 20 11 21 22 23 24 25 26 27 28 13 14 15 16 29 17 30 17 18 31 33 34 35 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 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 0.1329 -3.5755 -3.7312 0.7001 -2.6161 -1.6702 -2.7913 -3.9889 -2.0727 -0.2638 -3.4087 1.8588 1.7449 3.1045 2.8305 4.1896 4.0521 5.505 -1.5769 -2.1386 -1.8215 -3.4384 -3.8992 -4.7073 -4.4209 -2.7863 -1.8862 -1.1347 3.2103 2.7305 4.8984 -3.9757 6.1072 5.3719 6.0617 -1.1936 -2.2785 -1.457 1.2505 1.1699 0.9185 -0.0625 1.6275 2.3282 0.4596 -1.3061 0.5115 -0.8542 1.0125 -1.7332 0.1431 -1.2116 0.6755 1.8544 0.2142 -0.3531 0.2197 2.5778 1.777 0.9042 2.6019 3.2237 2.0557 2.0718 -2.7919 -1.8855 -3.0885 0.9858 1.5362 -0.0805 -0.9839 1.3579 -0.748 -0.3862 0.1063 -1.1066 1.0324 -0.4368 0.9754 -0.7966 0.4207 -0.1974 -0.4751 0.2389 -0.3318 0.3836 0.1015 0.8456 -1.6765 -1.8055 1.4536 1.8741 -0.9762 0.3771 -1.1344 1.7612 0.3719 1.4705 0.4573 -0.5507 0.2132 0.9756 -0.0142 1.5099 1.4097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C041DA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.9276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17917421004313368657 11045977 3 18411135801629164690 11132069 177 18260833656938507988 11370993 144 18058182626042408027 11552529 35 18202001053416587963 12251169 10 18337959995459829629 12346177 29 17967249776341621557 12403259 118 18335692867367170996 12500047 106 18042683906079726053 12507557 5 18413384345752625392 12507560 40 18343023267938188182 12596602 18 18188474857783512056 12633257 1 18122064199981608322 12892183 10 18342737412474552690 13214271 11 18412820278838441612 13583140 156 18131061649681763976 13675066 3 18059852840477294380 13693222 15 18340495538214328379 14178342 30 18336277734100412241 14289901 80 18342458140531221978 14341114 176 18340775853375919400 14787075 74 18264488558633890952 15099037 37 18335422387099900167 15196674 1 18412823564952510070 15375358 24 18338795594305930541 15788980 27 14417850332799623534 18186145 218 9799692588788838414 19050596 39 18409736165918236001 19862831 5 7781520312945582654 200 152 18272921739883519445 20261772 1 18130509746437222518 20279233 1 18261394399379121909 20645477 70 17916577614660162062 21065199 12 18341334413925420730 22485316 2 18114179692477658192 22854114 59 18272369784782696290 22959321 60 18272083894758908024 23402539 116 14273730729576463524 23559900 14 18336545993858450414 24859131 72 18408888455570309159 26918003 58 18410849924247899624 5104073 3 18411976923998576138 5283173 99 18335968780551060061 5924683 9 18412822508506723075 90127 26 17632019646126651000 9709674 26 18128540366582288679 9882013 296 18412265060068680922 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 357.56 9.65 2.17 1.1 5.52 0.25 -0.08 0.13 -2.6 -1.71 -0.36 -0.64 0.12 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 738.691 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 208.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 62 55 58 54 48 53 37 80 31 10 42 57 67 43 39 73 70 28 45 29 20 52 50 34 59 9 32 18 41 75 40 72 51 49 56 63 65 68 64 66 60 15 69 74 61 4 77 79 23 46 24 71 14 26 2 35 11 30 38 44 33 25 17 47 8 16 6 76 27 12 7 13 5 3 78 19 36 22 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.08 10 0.2 11 0.66 12 0.23 13 0.04 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.14 2 -0.65 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.5 4 -0.57 6 0.18 7 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 11 anion 3 5 8 9 hydrophobe 5 1 4 10 12 13 rings 6 12 13 14 15 16 17 rings 18 0 0 0 0 0 0 0 1 2