4005959 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 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 -1.9894 3.0509 -0.032 4.521 3.8021 2.2377 1.447 2.8252 1.1228 3.587 0.441 5.1924 1.979 -0.9817 -2.9471 -1.537 -3.8543 -3.3561 -5.1951 -4.6968 -5.6165 0.663 5.5995 5.2978 5.768 0.9228 2.5696 2.2982 -1.0363 -3.5396 -2.6522 -5.9111 -5.025 -6.6604 -2.5447 -2.5057 1.038 1.9095 -0.297 1.4964 -0.7898 -1.3012 0.6501 1.1002 -1.6757 -0.7133 2.9326 -1.4118 0.0363 -0.3622 -0.4848 0.9298 -0.1059 1.3087 0.7907 -2.7403 -0.2332 -1.7966 -0.3703 3.1734 3.4506 3.2878 0.0988 -1.1839 1.3409 -0.5091 2.0067 1.0856 1.4095 -0.2361 0.3454 -0.0943 -0.1736 0.0844 0.0529 -0.1329 0.1742 -0.0664 0.1143 -0.3405 0.1537 0.2906 -0.2745 -0.3487 -1.1875 0.7068 -1.1178 0.7763 -0.1357 0.0451 -1.2363 -0.4348 0.5254 0.0092 -0.6086 1.1386 -1.2046 -1.9581 1.4256 -1.8281 1.5411 -0.0813 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003D204700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.9326 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 17906734705181002286 10595046 47 18201715172108873687 10906281 52 18340221721433357802 11405975 8 18259986006920759010 11471102 20 18411417323876902452 12107183 9 17552646850831181153 12236239 1 17847059965164355229 12633257 1 18187352242924919162 12969540 114 17677315174600226463 13140716 1 18334856177371842066 13167823 11 18131627902855179463 15196674 1 18411138068992095338 17834072 33 18273210911299199535 18186145 218 18333724698476658823 18681886 176 17774994704926568322 200 152 17775003492113047403 20612939 158 18410855451580639845 20645477 56 17894630353152419023 20645477 70 18202849846602383710 21033648 144 18335410322410328157 21033648 29 17604134970341948397 21267235 1 18343028756827375118 21641784 216 17897183346517811316 221357 26 18338791226493210125 22224240 67 8213848259760822742 22289505 5 18338228271991542444 231179 274 17821999917714009573 23402539 116 18130503054819724197 23402655 69 18272086119119457351 23559900 14 18410854399841075496 25 1 18408039610854968610 29717793 49 17632578223281080605 335352 9 18410294701420678974 3380486 145 17253442704558969643 34797466 226 15769489932216227705 34934 24 18411415129375785794 350125 39 18191035705667725051 3545911 37 18408605885534894751 4072396 5 18337940243685898866 474 4 18410008849560855601 495365 180 18059562650853678448 5104073 3 18261953059092536976 543358 83 18413672396355427406 59755656 520 18186238429483802443 602551 16 16081663278074851969 633830 44 18337386046633194463 8272917 22 18272091556622277566 9709674 26 18339082691252672967 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 2019.06.18 867.283 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 0 1 0 1 1