71188820 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 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 10 13 12 34 16 36 17 37 20 38 10 14 18 14 20 30 15 18 19 20 35 11 21 12 22 23 13 24 16 25 15 17 26 27 19 28 29 31 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 10 1 6 11 21 1 1 12 2 11 13 24 3 1 13 1 12 16 25 1 1 17 4 15 19 28 1 1 20 5 7 9 33 3 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 2.4706 2.9793 4.9178 -3.4151 -3.216 0.2511 -1.5358 -0.7337 -4.0457 1.3784 1.96 3.2469 3.6822 -1.0898 -1.6899 4.611 -3.1268 0.4152 -4.1069 -2.9528 0.9627 1.2732 2.1964 3.9982 4.1368 4.133 5.5411 -3.3083 1.3809 -0.9028 -3.9941 -5.123 -3.059 2.636 -4.9233 5.5149 -4.3311 -2.4392 -0.4791 0.7838 0.4351 2.6121 -2.2932 0.0397 -1.4793 2.0241 -0.9378 -0.9683 -1.3336 -0.5395 -0.5522 -0.2116 1.031 0.5747 1.3881 1.3945 0.3259 -1.8147 -1.8399 -1.1261 -2.4046 -0.9781 -1.5194 1.5513 0.5476 1.5708 1.8715 -2.2735 0.1767 0.7246 -2.7061 0.7228 -1.4391 1.1654 2.8598 -2.8141 0.9035 -1.7696 1.9225 0.3974 1.2796 0.0225 -0.1388 -0.0387 -0.5049 0.1011 -1.2674 -1.325 0.1319 -0.0842 -0.1203 0.5447 -0.2862 0.0521 0.2282 -0.0483 0.6155 -2.0936 -1.2748 -1.9881 0.3824 0.4182 -0.031 -1.3529 0.1438 -0.1421 1.3101 0.1077 -0.6775 -2.6773 -0.3637 2.1584 0.1843 1.5449 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E415400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.3989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 86.418 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18269255904024619914 10646746 165 18413108338421737054 11132069 177 18410294683502136357 12173636 292 18194402182744431125 12236239 1 17603303748024985738 12403259 415 17918272082923087640 12553582 1 18195258925540696935 13140716 1 18265338494228733363 13214271 11 18272080604455328212 13296908 3 17917715677582018630 13538477 17 18187370882871980550 14178342 30 18334293128565743810 15099037 37 18411976996453967162 15219456 202 17989204824377411526 15375358 24 18130782339363081334 15788980 27 16298098791796300970 16752209 62 18410571778076656103 16945 1 18337113354537491477 17349148 13 17022619780133294450 17980427 23 18261107513266027116 18186145 218 18120099385598204485 19050596 39 18113618993023751050 200 152 15285635495222396170 20279233 1 17988644081868511790 20510252 161 18129662989650948865 21079973 296 18412262852239096074 23402539 116 18409158922719809742 23557571 272 18342744000938664500 23559900 14 18269281162463582270 2748010 2 18339636871309864493 296302 2 17847056679561892020 34934 24 18338508656273152967 474 4 16951989438219805260 5104073 3 18270680866134651002 7615 1 17603311466070524676 77492 1 17603310336304396886 81228 2 18266756704708171241 9709674 26 18343025445381385318 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 362.32 9.04 2.1 1.18 3.38 0.24 0.01 0.28 1.81 -2.4 0.17 1.44 -0.14 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 765.58 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 200.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 33 72 24 63 56 73 81 61 77 16 44 38 41 53 75 36 50 64 76 66 25 82 26 57 54 65 11 80 79 58 4 19 39 17 27 49 62 55 37 31 68 74 2 28 35 29 14 70 7 20 47 13 10 34 5 59 69 67 18 45 48 78 23 6 51 40 12 46 8 9 71 43 32 22 21 15 52 60 3 42 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.56 10 0.54 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.28 17 0.46 18 0.04 19 0.27 2 -0.68 20 0.92 29 0.15 3 -0.68 30 0.4 34 0.4 35 0.36 36 0.4 37 0.4 38 0.4 4 -0.68 5 -0.68 6 0.05 7 -0.85 8 -0.57 9 -0.9 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 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 cation 1 7 donor 1 9 cation 1 9 donor 3 6 8 18 cation 5 1 10 11 12 13 rings 5 6 8 14 15 18 rings 7 7 9 14 15 17 19 20 rings 20 5 3 2 0 0 0 0 1 1