338261 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 13 13 16 16 17 18 14 15 19 8 8 14 19 25 15 19 26 16 11 12 13 11 14 15 20 17 21 18 22 17 18 23 24 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 -0.5064 -3.2906 -5.0973 5.2533 5.2389 -2.8038 -4.1763 4.6699 0.696 -1.7865 -0.6981 1.3491 1.3335 -1.6076 -3.1278 3.3242 2.6711 2.6554 -4.0967 -0.7888 0.8508 0.8231 3.1605 3.1323 -2.7282 -5.1129 -1.4416 2.4325 -1.8032 -0.6125 -0.677 -1.6032 0.3066 -0.4505 0.8882 0.5758 1.3578 0.7063 0.6351 -0.8994 1.2159 0.0029 0.2608 0.1899 -1.0842 2.4419 0.9041 0.7773 0.126 -0.0012 -2.6167 0.7015 0.0178 -0.0243 0.0214 1.1025 -1.0916 0.0173 -0.0033 0.0035 -0.0099 -0.0057 -0.0149 1.1998 -1.2151 0.0103 -0.0126 -0.001 1.2043 -1.2106 0.0122 -0.0256 2.1453 -2.1641 2.1655 -2.1685 0.0286 -0.0072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005295500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 59.5346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.869 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18202280290846952976 11046707 91 18334573546964668737 11471102 20 15213020453680291076 11796584 16 18197499528606438190 12236239 1 17676488336848871676 12507560 40 18130216151273734224 13288520 33 18411420604815165700 13675066 3 17917988373988473868 13760787 5 16226051063825675192 13862211 1 18339360898666769087 14252887 29 16486981674345414820 14386348 63 17775007877416951662 15042514 8 18267306615827268639 15375358 24 17704067361665854228 16752209 62 18334002917973641283 17804303 29 18413107286044155233 17834072 33 18113340829672684076 1813 80 17168424857815776054 18186145 218 15574719122757692148 19422 9 17967537890894776956 200 152 16660080005618918989 20279233 1 17704075087868869300 20645477 70 14346063196984113320 21065201 7 18411975832586285048 21267235 1 18335710463584113891 22646028 28 18186518821437216162 23175994 123 17275106123892620936 23402539 116 18409725140800549533 23402655 69 14201388396043866247 23532345 12 18187368731030282780 23557571 272 18272940405257564469 23559900 14 18341608252355781760 23598291 2 17822019717481869068 26918003 58 16558753425192926115 296302 2 13183024016369031589 312423 11 18115885133886666741 34797466 226 18059027193492814844 4214541 1 18410573963682298660 465052 167 18118133682879743843 474 4 16952263255328148180 5104073 3 18412546539087425025 559249 180 18187921729475868291 573450 72 18261388919000858624 59755656 215 18411417281217763311 602551 16 18412261744459449530 69090 78 17489302027471154159 77492 1 17675925391259158285 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.72 10.29 1.65 1.02 3.4 0.17 0 -3.79 0.06 -2.27 0 1.23 0.07 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 754.828 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 186 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 10 0.03 11 -0.18 12 -0.15 13 -0.15 14 0.62 15 0.62 16 0.13 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 26 0.37 3 -0.57 4 -0.52 5 -0.52 6 -0.49 7 -0.49 8 0.91 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 6 6 7 10 14 15 19 rings 6 9 12 13 16 17 18 rings 19 0 0 0 0 0 0 0 1 5