2421841 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 8 8 8 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 2 3 4 5 5 5 6 6 6 7 7 7 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 14 8 9 10 8 10 12 9 10 13 8 9 11 14 22 23 24 25 26 27 28 16 16 17 18 29 19 30 20 31 21 32 21 33 34 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 14 1 11 16 15 29 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 -1.9898 3.0508 -0.0319 4.5213 3.8021 2.2378 1.4469 2.8251 1.1229 3.5872 0.4409 5.1925 1.9792 -0.9818 -2.947 -1.5369 -3.8548 -3.3559 -5.1955 -4.6966 -5.6163 0.6627 5.5998 5.2978 5.7679 0.9232 2.5702 2.2982 -1.036 -3.5403 -2.6518 -5.9118 -5.0246 -6.6602 -2.5442 -2.5058 1.0382 1.9092 -0.2972 1.4963 -0.7898 -1.3013 0.6501 1.1 -1.6756 -0.7136 2.9326 -1.4115 0.0367 -0.3619 -0.484 0.9292 -0.1054 1.3077 0.7903 -2.7402 -0.2336 -1.7969 -0.3705 3.1735 3.4505 3.2878 0.0989 -1.1826 1.34 -0.5082 2.0048 1.0849 1.4091 -0.2357 0.3449 -0.0941 -0.1733 0.0842 0.0529 -0.1327 0.174 -0.0663 0.1142 -0.34 0.1533 0.2902 -0.2754 -0.3493 -1.1881 0.7068 -1.1175 0.7775 -0.1347 0.0451 -1.2357 -0.4341 0.526 0.0085 -0.6087 1.1383 -1.2052 -1.9593 1.4257 -1.8276 1.5431 -0.0796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0024F45100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.9315 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906734705186277046 10595046 47 18201715172108873687 10906281 52 18340221721433357802 11405975 8 18259986006920759010 11471102 20 18411417323876902452 12107183 9 17552646850831181153 12236239 1 17847059965169629981 12633257 1 18187352242924919162 12969540 114 17677315174600226463 13140716 1 18334856177366567314 13167823 11 18131627902855179463 15196674 1 18411138068992095338 17834072 33 18273210911299199535 18186145 218 18333724698476658823 18681886 176 17774994704937124330 200 152 17775003492113047403 20612939 158 18410855451580639845 20645477 56 17894630353152419023 20645477 70 18202849846602383710 21033648 144 18335410322410328157 21033648 29 17604134970336673653 21267235 1 18343028756827375118 21641784 216 17897183346512536556 221357 26 18338791226498478373 22224240 67 8213848259766103990 22289505 5 18338228271991542444 231179 274 17821999917719284325 23402539 116 18130503054819724197 23402655 69 18272086119119457351 23559900 14 18410854399835807240 25 1 18408039610854968610 29717793 49 17632578223281080605 335352 9 18410294701425947230 3380486 145 17253442704558969643 34797466 226 15769489932216227697 34934 24 18411415129386335282 350125 39 18191035705667725051 3545911 37 18408887360516860679 4072396 5 18337940243685898866 474 4 18410008849566123857 495365 180 18059562650858953200 5104073 3 18261953059092536978 543358 83 18413672396355433902 59755656 520 18186238429483795947 602551 16 16081663278074851969 633830 44 18337386046633187959 8272917 22 18272091556601178566 9709674 26 18339082691252679463 9971528 1 18272365335354885178 9981440 41 17479713353916486153 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 410.54 11.34 2.58 0.95 3.39 0.06 0.04 -3.1 -1.98 -1.65 0.7 1.05 0.26 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 867.316 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 235.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.11 10 0.69 11 -0.15 12 0.3 13 0.3 14 0.11 15 0.03 16 -0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.42 6 -0.42 7 0.03 8 0.62 9 0.62 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 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 15 17 18 19 20 21 rings 6 5 6 7 8 9 10 rings 21 0 0 0 1 1 0 0 1 1