7333766 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 16 16 8 8 7 7 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 9 9 9 10 10 11 14 14 15 15 16 16 16 17 17 18 19 19 11 18 12 8 13 8 9 12 12 13 23 8 10 13 17 20 21 11 22 14 15 16 18 24 25 26 27 19 28 29 30 31 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 7 8 13 10 22 11 2 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 -3.4527 3.5634 1.2295 -1.3105 2.3071 0.9834 -0.1234 1.1823 3.6309 -1.2501 -2.6044 2.2518 -0.2391 -3.3265 -4.6346 -2.8466 4.162 -4.8365 5.314 3.5285 4.3146 -1.1804 0.9501 -5.3942 -2.0133 -3.638 -2.5068 3.5794 -5.7305 5.6476 5.9456 -0.1615 -2.3461 2.0598 -1.7381 0.0462 -1.8247 0.2244 0.8807 0.6262 0.9396 0.5025 -1.308 -1.1872 0.5473 0.0164 1.0728 1.214 -0.4057 0.8416 1.4351 -0.0985 1.9823 -2.7989 -0.056 0.4694 1.0557 2.1088 1.9973 -0.8461 1.3107 0.0764 1.5789 -0.1553 0.981 -0.3052 0.4621 -0.1767 0.351 0.6319 0.7213 0.485 0.2648 0.0606 -0.0717 -0.8872 -0.6951 -2.1895 -0.5436 0.6005 -1.1127 1.4548 1.1726 0.7907 -0.465 -1.4633 -2.5649 -2.9462 -2.0882 -1.0225 1.0192 -2.032 -0.6758 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006FE78600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.1828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18260826042504934793 11471102 20 18342172258749396899 12236239 1 17132116857873449785 12403259 415 17968098560558148423 12403814 3 18040433317567871189 12553582 1 17988920063497719856 12616999 72 18408886235393600298 13140716 1 18055343893336287032 13583140 156 17458340836267707362 13760787 5 18343023250705616875 14911166 2 18273217529801903224 15196674 1 18341613668393366491 15961568 22 16733273425665764916 16945 1 18272642459070808864 18186145 218 17968661492983456434 19026448 4 17530969050949490018 19784866 140 17988655064453211564 200 152 18060410310294948211 20645477 70 18338796715382383634 21267235 1 18271252625319417570 21618674 57 11815906656008326223 231179 274 18040432200971469068 23227448 37 17751368497779286892 23402539 116 17632302259090509616 23402655 69 18201433645534695317 23557571 272 17530685398498460381 23559900 14 17605544453679981842 2748010 2 17910664690149773912 312423 11 18128545872793704522 34797466 226 17023200334841267751 4921388 177 16056593313608147895 4990 188 17203337706097953708 5104073 3 18341332189142866371 5281201 14 18114463357914090004 537710 114 18342740710993722384 633830 44 18263081020304274923 77492 1 17132106949273037033 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 377.01 10.11 1.89 1.33 1.44 0.72 0.28 -1.2 1.73 1.95 0.21 -1.02 -0.46 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 777.398 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 218.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 2 5 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.08 10 -0.11 11 -0.01 12 0.5 13 0.62 14 -0.18 15 -0.15 16 0.18 17 -0.29 18 -0.11 19 -0.3 2 -0.38 22 0.15 23 0.37 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 11 14 15 18 rings 6 5 6 7 8 12 13 rings 19 0 0 0 1 1 0 0 1 3