70553617 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 42 43 8 8 8 8 7 7 7 6 6 6 6 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 13 13 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 24 25 26 26 26 11 39 12 14 25 12 13 19 10 14 27 22 25 40 11 12 14 10 11 15 16 17 18 20 28 21 29 23 30 24 31 32 33 34 21 35 36 23 24 37 38 26 41 42 43 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 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 36 37 38 39 40 41 42 43 2.0975 0.0987 1.9037 -6.8222 -0.4355 3.8988 -6.0035 1.8794 4.0442 4.6609 2.5982 0.4338 -1.8707 2.5489 4.8338 6.0278 -2.6991 -2.4196 0.0788 6.2005 6.7966 -4.6256 -4.0766 -3.7971 -6.986 -8.3658 4.3717 4.424 6.5004 -2.298 -1.8376 0.2312 -0.635 1.0235 6.7998 7.8587 -4.6529 -4.2139 2.4531 -6.3256 -9.1024 -8.6105 -8.404 -1.8114 0.9194 2.6919 -1.5023 0.1199 1.578 0.2367 0.4657 -0.6945 0.4326 -0.6464 0.5253 0.15 1.6724 -1.8264 0.4397 -0.7611 1.0894 -0.3341 -1.8238 -0.6921 0.2069 -0.7326 1.1178 -0.5887 -0.2323 2.3825 -2.7298 1.319 -1.5146 1.8703 -1.4166 -0.0894 0.1466 -2.7062 -0.6922 -1.4715 1.866 -2.5653 0.9507 -0.9136 0.7918 -0.3179 -1.0928 -1.6959 0.5484 0.9405 0.4538 0.5595 -0.4249 -0.2888 -0.2587 0.2946 -0.5505 -0.5762 0.2267 0.3056 -0.5124 0.5902 0.8819 -0.6461 1.7566 -0.2189 0.3318 -0.2084 0.6643 -0.8637 0.1385 -0.3551 0.9616 -0.9556 1.0199 1.554 -1.1227 1.7098 2.5495 2.0168 -0.4245 0.5582 1.2035 -1.5334 -0.5937 -1.075 0.0796 -0.0598 -1.4448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434901100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.4316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338507630504047928 10299344 5 17632856439079187847 10411042 1 18127414450529752838 106641 1 15339112455406220519 10670039 82 16660639614383092757 11719270 70 18202282489759828654 11796584 16 17458069274645592138 11828532 37 17750527337462162859 12166972 35 18113902675725201461 12236239 1 16917344831945609212 12516196 113 18342737399457944408 12616971 3 17346590898295379045 12741549 16 18334002888194726604 13402501 40 18334577932026194114 13533116 47 18060137639716409914 13617811 41 16298386842267722062 13685833 64 18410293596885966350 13782708 43 18334856138854559115 13885169 127 18410855418202265005 14170010 4 18342173384437146784 14251764 18 18342461438987198225 14251764 46 18412544310088808491 14294032 229 16154537659683016117 14341114 176 18413671322508394188 15183329 4 15791453712025953902 15419008 47 18114174233870449885 15439362 3 12614195034652458462 15475509 35 17677594420741793842 19377110 9 16630536115575355003 200 152 17917707972616515136 21130935 74 18343023250674475259 21150785 3 16008751311835985326 21267235 1 18202005391944869620 21623969 137 18202286883284317782 21781051 124 16298966332931387627 221357 26 18335700533245315568 22224240 67 17489583472114380102 23559900 14 18187927330271633641 23569943 247 17679860406094759178 3004659 81 16732987539451405981 3411729 13 17096657698346917956 4073 2 18188212125152582523 4340502 62 17917711313985098686 465052 167 18343302540314224334 5104073 3 18129658583256973232 5758199 1 12679466387489135959 58260988 393 15913332343193938130 59755656 215 17748824103276545595 59755656 520 14707208851274439987 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 496.65 19.87 1.73 1.08 20.88 0.3 -0.06 -7.33 -0.49 -1.78 0.01 0.14 -0.03 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1081.522 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 269 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 10 6 12 18 16 22 19 11 13 3 9 24 15 5 7 21 23 20 17 4 14 2 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.53 10 0.12 11 0.05 12 0.62 13 0.12 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 0.57 26 0.06 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.37 5 -0.48 6 -0.55 7 -0.55 8 0.03 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 13 17 18 22 23 24 rings 6 6 8 9 10 11 14 rings 6 9 10 15 16 20 21 rings 26 0 0 0 0 0 0 0 1 63