64962659 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 15 9 10 8 9 13 6 10 23 7 9 20 11 12 21 10 14 22 24 25 26 27 28 29 15 16 30 31 32 17 18 33 19 34 19 35 36 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 6 5 7 9 20 3 1 8 4 10 14 22 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 35 36 -1.0174 0.355 1.7657 -0.2583 2.2827 2.1222 3.0421 0.1934 0.6583 1.4627 2.6854 4.5055 -1.6655 0.3827 -2.1152 -2.5803 -3.4796 -3.9448 -4.3946 2.3711 2.9194 -0.56 3.1551 2.7241 3.397 1.6959 4.7687 4.7462 5.1603 -0.5715 0.9056 0.9662 -2.2674 -3.8466 -4.657 -5.4569 1.9675 1.5549 -2.6012 -0.4088 -0.6513 0.125 1.3398 -1.7833 0.5371 -1.7174 2.2732 0.909 -0.0949 -2.6421 0.9682 -0.8802 1.246 -0.6024 0.4607 -0.5194 1.897 -2.2522 -0.6026 1.7716 3.1063 2.7208 0.5001 0.1615 1.7714 -2.9225 -3.5724 -2.1367 -1.6985 2.0711 -1.2102 0.6777 -1.5498 1.3586 -1.7017 0.2259 -0.6065 0.6048 0.5892 -0.0691 0.7333 -0.9019 -0.5672 0.4955 0.1168 1.1775 -0.6662 0.8182 -0.7478 0.7368 -0.0463 1.4547 1.527 -0.7163 -1.122 -1.5396 -0.6077 -0.4502 -0.4847 1.2589 0.6649 1.6286 0.9288 1.9518 1.4546 -1.3531 1.2873 -0.1086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF406300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.0962 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18262513693990324981 107287 299 18343016688164263707 10871710 139 16603519237864633292 10922049 32 18335136522751106674 10980938 120 18131068225450604995 11031198 65 18202843262064110045 11132069 177 18339920527602330440 11578080 2 15504881275139895686 12236239 1 16200434667438307361 12592029 89 18333445431139499754 13380535 76 18341333396028870490 13583140 156 17096345371632889600 14787075 74 18197217160286754707 15219456 202 18410012109251064203 15309172 13 18201156662719152145 15375358 24 18113892754750998477 15502722 9 18201159866691070918 16945 1 17917992801777911921 1813 80 16269413482911096550 18186145 218 18340218413659596050 20344682 1 18335979865170242245 20645477 70 18200585892073416215 21524375 3 18340199812388566578 22802520 49 18192150391388402181 23114952 82 18339652113747748324 23227448 37 17901107735281916684 23402539 116 18188197814268336519 23419403 2 17551005533179407182 23557571 272 18113623365422031197 23559900 14 18115022983330949046 238 59 18052218939524636877 25 1 18273213114301060584 2748010 2 18261686912743672863 3323516 105 18271537432720868455 5262128 65 17771638840461233511 58051976 378 18408599258189503421 7364860 26 18271806753109111718 77492 1 16200429135626015915 81228 2 17330808714463959042 81539 233 18411696590918838446 8272917 22 17774449282934849877 84936 31 18060140894768922702 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.18 6.83 2.62 1.29 1.78 0.88 -0.28 -2.63 0.81 -1.14 -0.63 -0.29 0.21 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 771.302 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 211.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 33 8 18 24 12 28 16 30 22 25 34 13 9 26 27 17 15 7 23 29 2 11 4 10 32 3 5 20 21 6 31 19 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.18 10 0.57 13 0.12 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 23 0.37 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.48 5 -0.73 6 0.36 8 0.36 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 11 12 hydrophobe 6 13 15 16 17 18 19 rings 6 4 5 6 8 9 10 rings 19 2 0 2 0 0 0 0 1 6