69366819 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 37 38 39 8 8 7 7 7 7 6 6 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 11 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 23 23 12 22 14 23 9 10 13 8 9 26 10 18 11 18 8 10 11 12 24 25 15 14 16 17 15 27 19 28 20 29 30 21 31 21 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 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 28 29 30 31 32 33 34 35 36 37 38 39 3.2158 4.8153 -1.5579 0.442 -1.2213 0.9876 0.6929 1.2624 -0.9313 -0.7004 1.5087 2.6498 -2.9654 3.4603 2.8872 -3.5743 -3.743 -0.3518 -4.9609 -5.1295 -5.7385 3.5612 5.3908 -1.4744 -0.9657 0.8569 3.5356 -3.009 -3.3229 -0.7782 -5.4347 -5.7363 -6.8181 3.9516 2.6842 4.3389 5.0098 5.1809 6.4739 -2.1016 0.137 -0.4283 -1.8679 1.9428 2.8893 0.523 -0.7538 -1.7362 0.7036 1.6669 -0.8784 -0.3966 0.2468 1.5039 0.6843 -1.4462 2.9615 0.7157 -1.415 -0.3341 -2.8628 0.2462 -2.5438 -1.934 -2.7886 2.3754 1.4954 -2.294 3.9478 1.5509 -2.2286 -0.3104 -3.8289 -3.0389 -2.3518 -0.5412 1.2303 0.1293 -0.322 -0.0974 0.0782 -0.1011 0.3759 0.4316 0.1618 -0.0051 0.3512 0.2086 0.2661 -0.1091 -0.0727 -0.0092 0.1831 -0.7102 0.4163 0.4802 -0.8587 0.2679 -0.3696 0.8323 -1.3979 -0.1532 1.4306 -0.176 0.2606 -1.1574 0.9487 0.6158 -1.3663 0.6545 -0.4864 0.5008 1.4631 1.4087 -2.0559 -1.8285 -1.304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422742300000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.0311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.966 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18267864982617802146 10693767 8 18059569170182193278 10906281 52 18268449999759171273 10967382 1 18411981398921864258 11471102 20 18340483460671398441 12011746 2 18413112770812162540 12236239 1 17275108370761493689 12293681 160 18053123979766631624 12403259 226 18335976541466863917 12403259 415 18334287712986750845 12553582 1 18271798038662646862 12788726 201 18271246010752978680 12838862 33 18268410465165811080 13134695 92 17846488271101228809 13140716 1 18052247694520347032 13402501 40 18335982051725086933 13540713 5 18120948200797230936 138480 1 18339922713809931481 13862211 1 18413105078314985358 14790565 3 17616815878326769440 14866123 147 17692814787831449979 15099037 51 18411983597792100071 15196674 1 18410291368056331107 1601671 61 18410292527354622669 16945 1 18411142454807923408 17349148 13 17704355476693717951 17492 89 18123186806039632554 18222031 100 17917705799267988023 19591789 44 18410570661263742315 200 152 17989204850273776833 20645477 70 18272936050171315055 21029758 11 18342176669659866825 21033650 10 16154551939594589180 21267235 1 18341622532984364679 21279426 13 18264202509617172069 21637258 2 15841276948236878502 21641784 216 18188226320299428452 221357 26 18410848868155397925 221490 88 18265054815791433339 22182313 1 18267561615897579536 22289505 5 18409725157885278269 2334 1 18339926992108418072 23402539 116 18272927241167056191 23558518 356 18191599544563306168 23559900 14 18410006654389442856 23569914 152 17050488843411658644 23622692 118 18193837047042876970 25147074 1 18193848046332406608 2748010 2 17979638167209834456 2871803 45 18411704279448251556 3004659 81 18113898213596786234 335352 9 18411981398710828981 34934 24 18341323487750380010 5104073 3 18341328890634265705 5283173 99 18116145584972076949 59755656 215 18410296896080609774 9709674 26 18263080080234237227 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.67 10.94 2.82 0.83 5.73 0.48 0.13 -3.25 2.87 -1.53 -0.77 -0.29 0.03 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.716 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 4 2 5 6 7 3 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.36 10 0.41 11 0.31 12 0.08 13 0.1 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.47 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.87 5 -0.62 6 -0.62 8 0.1 9 0.74 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 10 cation 3 5 6 18 cation 6 13 16 17 19 20 21 rings 6 3 4 7 8 9 10 rings 6 5 6 7 10 11 18 rings 6 7 8 11 12 14 15 rings 23 0 0 0 0 0 0 0 1 4