54683840 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 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 7 7 8 8 8 9 9 9 12 12 13 13 15 15 15 16 16 17 18 18 18 19 19 19 11 32 10 14 6 8 10 14 18 29 7 12 11 13 15 20 21 10 11 14 16 22 17 23 24 25 26 17 27 28 19 30 31 33 34 35 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 28 29 30 31 32 33 34 35 -1.0724 -0.6231 -2.8626 1.2974 -3.0994 1.8941 1.0751 2.1573 -0.9363 -0.0785 -0.3812 3.2838 1.666 -2.397 2.8896 3.8529 3.0441 -4.5424 -5.1676 2.8454 1.5478 3.969 1.0643 2.1763 3.5327 3.5166 4.9268 3.4814 -2.598 -4.8943 -4.8157 -2.0168 -6.2577 -4.9131 -4.8165 -2.1225 2.5806 1.1618 1.282 -0.2523 -0.0124 -1.1285 2.4402 0.2705 1.4773 -0.9514 -0.1978 -2.4032 0.4508 2.8558 -1.4674 -2.5707 -0.2369 -1.1759 2.2339 3.2866 0.62 -3.2915 3.1326 2.0752 3.73 -1.5915 -3.5614 -0.8042 0.7863 -0.5338 -1.9169 -1.1687 -0.8854 -2.2023 0.4381 -0.2244 1.1092 -0.2632 -0.7296 -0.1624 0.0692 -0.5017 0.1031 -0.1415 0.2048 -0.2892 0.1687 0.2271 0.7574 -0.188 0.0411 -0.8147 0.196 -1.3287 -0.8389 -0.4865 0.3473 1.5419 1.1702 0.5545 -0.2925 0.1199 -1.42 -0.6453 -1.8319 0.5353 0.1005 1.2205 0.0454 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034268C000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.7227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194118517255459638 10967382 1 18409731798294945292 10989021 7 18411978027150951733 11471102 20 18408040710545834150 11680986 33 18263650726162235643 11806522 49 18409729530204222350 12236239 1 17988926661337307795 12403259 226 18335415708320337900 12553582 1 18265623091187796890 13140716 1 18337111293021638106 13862211 1 18335983052653628506 14251717 144 18410291419295310422 14576447 43 18341325665188159599 15042514 8 17617373983398344682 15196674 1 18337954484858292886 15536298 74 18343018921331135661 16945 1 18408609132503712320 17357779 13 18115294588715270933 18186145 218 17894342259994686357 200 152 18343579629928858927 20510252 161 17907860600955524722 20645477 70 18334852853146321375 21029758 11 18339357449258942956 21267235 1 18339370677357794774 21634736 98 18413385445053152863 221490 88 18262805184899653531 22182313 1 18048613786983880562 2255824 54 18411704304975351892 22959321 4 18411419510025837995 2334 1 18048886483131626358 23402539 116 18195240023399936286 23419403 2 14785391725073113354 23559900 14 18410849992745570456 2748010 2 18120105124012004654 3071541 37 18263085560100700164 3286 77 18335981991041754636 33824 294 18337668723752309504 42630746 31 18341044228507061877 5104073 3 18340485556457164779 58807428 26 18194382610847202976 7364860 26 18341330071929755720 84936 182 18130506460861230824 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.44 7.66 3.14 0.78 8.67 0.88 -0.03 -2.44 0.51 -3.19 -0.3 0.24 0.15 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 771.774 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 202.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 8 4 15 14 10 12 6 2 9 11 5 7 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.53 10 0.62 11 0.05 12 -0.15 13 -0.15 14 0.62 16 -0.15 17 -0.15 18 0.3 2 -0.57 22 0.15 23 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 32 0.45 4 -0.48 5 -0.73 6 0.12 7 0.03 8 0.3 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 6 4 6 7 9 10 11 rings 6 6 7 12 13 16 17 rings 19 0 0 0 0 0 0 0 1 7