70629736 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 15 8 8 8 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 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 2 3 4 10 26 27 6 8 9 7 15 13 14 11 16 12 17 11 12 18 19 20 21 22 23 24 25 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 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 -3.6694 -2.7297 -5.1088 -3.6541 1.4144 2.8662 3.7037 0.7866 0.6493 -1.3708 -0.6059 -0.7432 3.2667 5.1949 3.2829 1.3645 1.1239 -1.0782 -1.3337 3.765 2.1925 3.5371 5.6714 5.6043 5.4736 -5.8311 -4.312 0.8717 -0.4412 0.1503 0.9719 -0.5984 -0.6552 0.3869 0.1876 -1.3312 -0.4921 0.2408 -1.2782 1.8044 0.1826 -1.6514 0.7584 -1.9483 0.8485 -1.8513 2.1987 1.906 2.4372 0.8038 0.458 -0.8582 0.7723 1.6312 -0.1586 -0.3212 -0.3233 1.456 -0.1453 -0.0848 0.1296 -1.1116 0.7622 -0.2632 -1.1707 0.7032 0.3795 0.1483 -0.2201 -1.8347 1.5214 -1.9378 1.4128 1.272 0.5529 -0.472 -0.6171 1.1257 -0.0478 -0.0915 1.7639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435B96800000006 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 34.825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.323 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 14562530678399841285 106641 1 16950573232450883000 11132069 177 17676210169271376447 11543360 7 17274814804882197887 11769659 78 11241965996966516224 11796584 16 12829208867190966561 12119455 92 18272646848928383518 12251169 10 17312823792278021630 12670543 26 13542194852543085721 12670546 177 13542166334018470664 13675066 3 17603307033369018671 13760787 19 17275097332073532135 14911166 2 13614235992592879758 14943859 89 17917709110550713950 14993402 34 15698000760246837266 15209294 21 18334856091203645785 16945 1 17095239232965878838 17834072 33 18272644679948735063 18186145 218 18410853252831489462 187816 3 13973966514866859670 19026448 5 17989199326492465551 200 152 8574714606967331790 20279233 1 16009036047304764259 20645476 183 16702294680983628830 21119208 17 16917349247113843700 212847 35 18333731325748489580 21293036 1 13902188188055237062 22485316 2 11963390756117044709 22854114 59 18040154002748759133 23402539 116 18130780187969601247 26918003 58 14634868647644499357 351380 180 18343299262463074912 4047638 21 18413672404897993142 474 4 18338515347621534912 53812653 166 18113896070138638338 83771 10 8430319034578060402 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 274.35 9.19 1.33 1.02 1.31 0.07 -0.05 3.23 -1.37 -0.39 -0.32 0.46 0.14 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 546.855 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 164.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 6 10 16 15 8 11 5 12 14 4 2 9 17 7 13 3 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 0.3 10 0.08 11 -0.15 12 -0.15 13 0.14 14 0.14 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 26 0.5 27 0.5 3 -0.6 4 -0.6 5 0.03 6 -0.18 7 -0.28 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 3 acceptor 1 4 acceptor 3 7 13 14 hydrophobe 6 5 8 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 2