71166201 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 8 8 7 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 18 20 20 20 21 21 21 18 20 19 21 10 11 12 12 17 14 17 17 34 35 8 9 22 23 10 24 25 11 26 27 28 29 30 31 13 14 15 16 18 32 19 33 19 36 37 38 39 40 41 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 1 1 1 2 2 1 1 1 1 2 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 36 37 38 39 40 41 -2.2994 -4.2327 2.1216 1.484 -0.8446 0.8308 4.2945 3.1756 3.7756 2.5461 3.1392 1.1022 -0.2242 -1.1913 -0.5983 -2.5299 0.4739 -1.9432 -2.9099 -1.2443 -4.9257 5.1224 4.688 3.5654 2.4061 3.0311 4.5941 1.6932 3.2643 3.9069 2.6884 0.1869 -3.3008 0.1062 1.8068 -1.7095 -0.5951 -0.6841 -5.9648 -4.4811 -4.9113 2.5723 0.5775 0.1036 -2.1458 -2.7576 -4.3951 1.9977 1.9942 1.482 0.6097 0.0998 -0.8561 -0.4413 -1.4597 0.9123 -1.0835 -3.0301 1.2598 0.2605 3.5326 0.7671 1.367 3.0131 2.3205 2.7178 2.1862 1.4411 0.6801 -0.0906 -0.6487 -0.1764 1.6591 -1.8526 -5.0993 -4.6515 4.5226 3.4414 3.4943 1.0208 1.589 -0.1527 -0.266 -0.3023 0.0323 0.0682 -0.0302 0.1017 0.1736 1.2085 -1.163 1.3453 -1.025 0.0099 -0.0694 -0.0871 -0.1293 -0.1658 0.0443 -0.2075 -0.2258 -0.2421 0.9298 0.5192 0.0539 2.1791 0.9112 -1.556 -1.8902 2.0316 1.7896 -0.7932 -1.9861 -0.12 -0.182 0.086 0.1579 -0.2937 -1.1197 0.6985 0.703 1.4998 1.5231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DE8F900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.9639 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.557 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18339936964727476480 10319926 262 17982430897307824016 10411042 1 17546446674756344879 10493431 412 18340492274113179577 10498660 4 18410006675912115933 10967382 1 18410291393826180421 1100329 8 17761489597013611863 11640471 11 17242457350746316668 11725454 13 16985997320213714194 12173636 292 18410007758264850372 12390115 104 18198079151111004865 12403814 3 17241032314756788525 12788726 201 17466513725636528298 12969540 114 18337092554158609621 13140716 1 18408318886919771979 13583140 156 16371550613923187629 138480 1 17762335816775661534 13878862 14 17977375037600294973 14223421 5 18264490577242243545 14790565 3 18338249257540016469 16945 1 18339071606221273583 19591789 44 18411704270225216715 19784866 170 18408612465556830169 20028762 73 17912089657721350095 20510252 161 18341615983138184920 21524375 3 18343584019010960694 2334 1 17977662344587906549 23366157 5 17898857846211648307 23402539 116 18270109257875261612 23419403 2 16457202338136184514 23557571 272 17911246332154424956 23558518 356 17974847268645950273 23559900 14 17977092466952268629 23598294 1 18118955030369884810 2748010 2 18339084907466249735 350125 39 18265618684509036252 44154327 71 18335424577327837173 458136 41 18339371772695371899 58807428 26 18410285938980481019 633830 44 18131069346331743349 6442390 28 18339932613714531203 7364860 26 18196649601448828918 7808743 9 18120655992460533160 81228 2 17908698784718368466 84936 182 18270116786583672712 9981440 41 18335693944833659666 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 400.51 7.26 4.09 0.95 0.64 2.84 0.12 -5.49 0.51 0.06 0.02 -0.68 -0.34 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 859.538 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 219.7 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 4 10 5 6 7 3 2 11 8 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.36 10 0.37 11 0.37 12 0.41 14 0.31 15 -0.15 16 -0.15 17 0.72 18 0.08 19 0.08 2 -0.36 20 0.28 21 0.28 3 -0.84 32 0.15 33 0.15 34 0.4 35 0.4 4 -0.62 5 -0.62 6 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 6 donor 4 4 5 6 17 cation 6 13 14 15 16 18 19 rings 6 3 7 8 9 10 11 rings 6 4 5 12 13 14 17 rings 21 0 0 0 0 0 0 0 1 4