5311756 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 35 35 8 8 8 8 7 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 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 14 14 16 16 17 18 18 18 20 20 20 21 21 21 22 22 22 13 19 10 11 14 15 17 22 15 12 20 21 9 10 13 11 15 16 18 14 23 24 17 25 26 19 27 19 28 29 30 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 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 0.3824 5.5632 1.6378 -2.1139 3.2741 -1.4899 -5.5742 1.2337 0.0654 2.1704 0.3634 -4.2446 1.6024 -3.4039 -1.2051 3.4636 2.8967 -0.4013 3.8088 -6.3985 -5.4943 3.8639 -3.7267 -4.3123 -3.8768 -3.2382 4.1539 0.1018 -0.5223 -1.3961 -5.986 -7.4171 -6.4861 -5.1198 -6.4954 -4.876 3.9668 4.859 3.2401 2.2018 0.7866 -2.6505 -0.4434 2.5597 -0.7125 0.7708 -0.4742 -1.2252 -1.3959 -2.5364 0.3277 0.8807 0.0033 -0.7866 -1.0636 1.2458 -3.7903 0.2891 1.0435 1.9633 3.0064 1.0767 -0.5755 -0.7879 0.8832 -1.824 -4.6042 -4.0915 -3.6684 1.8523 1.3184 0.1466 1.7286 2.3804 2.7521 4.094 2.573 2.7589 0.7943 -1.1986 -0.3356 -0.0669 -0.1538 2.1227 -0.4666 0.1165 0.4118 -0.3396 0.1208 -0.8588 0.184 0.3657 0.9145 -0.739 -0.2108 0.207 -0.664 -1.6465 0.3805 1.0625 -1.4733 -1.4792 0.9598 0.9946 -1.0868 -0.3248 1.252 -0.2327 -2.2606 -1.3504 -2.2699 1.3816 0.5462 -0.0634 1.0115 1.1967 1.9271 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510D0C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.2273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17916024564554325350 12011746 2 18340498815717519740 12403259 415 18338244884835060584 12596602 18 13623824825193883085 12633257 1 16226044547922463629 12730499 353 18334582317757496259 12769317 202 18410567366923580013 12788726 201 17130715968528034465 13140716 1 18054808418900483666 13540713 4 17983306103961993090 14341114 176 10665224822523198957 14528608 73 18411694375364326709 14681490 219 18343298137836303649 14848178 96 18410856585647541945 15210252 30 18187369821905178925 16945 1 18270139980024294946 20715895 44 18411132576225380800 21033648 29 18262240039932867112 21307412 95 17986139395177381358 21637258 2 14692574260950242476 221357 26 18341045221278068957 22289505 5 18264480686032833549 22393880 68 18271804670113237975 2334 1 17766857387363642146 23402655 69 18341896277231049743 23557571 272 17604165799780495283 23559900 14 18057618736498821228 25 1 18409168805065108699 2748010 2 17911259513567162430 3060560 45 18340765949034005727 335352 9 18410859859161220966 4072396 5 18336255770249603490 43658 37 18411415146106976211 474 4 18408039602787059073 495365 180 18411410722111326496 543358 83 18197783202537488273 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.18 11.87 3.46 1.23 15.27 1.54 0.07 -9.33 -6.01 -1.7 0.77 0.55 -0.27 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 891.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 10 30 14 18 23 25 2 28 24 19 36 38 26 27 7 5 31 33 13 12 16 11 22 29 20 3 9 6 32 34 17 4 35 21 15 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.11 10 0.14 11 -0.04 12 0.27 13 0.11 14 0.28 15 0.81 16 -0.15 17 0.08 18 0.18 19 0.11 2 -0.11 20 0.27 21 0.27 22 0.28 27 0.15 3 -0.28 4 -0.43 5 -0.36 6 -0.57 7 -0.81 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 3 8 9 10 11 rings 6 8 10 13 16 17 19 rings 22 0 0 0 0 0 0 0 1 1