71509942 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 17 17 8 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 15 16 16 18 18 19 19 15 20 11 12 17 11 17 25 12 17 26 10 11 12 13 15 16 14 21 14 22 23 18 19 24 20 27 20 28 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 13 9 22 14 23 10 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 3.1503 6.6104 -3.6908 -1.3322 -5.9341 -4.7957 -3.6331 -2.3917 2.5555 -1.227 -3.6574 -2.3697 1.2175 0.0584 3.4919 2.8735 -4.8635 4.7461 4.1276 5.0639 -1.2114 1.2175 0.2389 2.1613 -5.685 -3.6649 5.4784 4.3618 -2.33 1.505 -2.3232 1.6375 1.4816 -0.4117 1.5409 -0.4071 -0.4329 -1.0279 -1.1569 1.0058 -1.0265 -0.3925 -0.9489 0.6817 0.9106 -0.3503 1.2805 0.7644 -2.0613 -2.0636 0.6085 1.098 -0.886 2.5065 -0.7508 2.148 1.5687 0.0784 -0.7712 0.4587 0.5319 -0.1157 0.4903 -0.1788 -0.3103 -0.4125 -0.39 0.2814 -0.4771 -0.2391 0.5857 -1.0864 0.3175 0.7055 -0.9664 -0.0705 -0.751 -0.8067 0.099 -1.7951 -0.2469 0.806 1.4035 -1.578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044327B600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.8181 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18113340808514332524 10411042 1 17767117975994397695 10498660 4 18060425702867237704 10912923 1 18335412482726422346 12107183 9 17687177595799774418 12236239 1 18409728474148624214 12403814 3 18114463379858639157 12596602 18 18408041822984594602 12616971 3 18040434395114201486 13167823 11 18334856091156452499 13533116 47 17749671766437932546 13631057 29 18045218490640637483 13897977 58 18343021099100957973 14341114 176 18334580109764380882 14341114 328 18409445882237739186 14739800 52 18200295711525187592 15142526 21 18044654437476194024 17980427 23 18411421743377476661 19050596 39 18334294266521132510 19377110 9 18334576875554014507 20511986 3 18335968822735438789 20715895 44 17760359999050614085 21033648 29 15769769130849696330 21065198 48 18409442587961250454 221357 26 13254801218094473266 23402539 116 18342452677153623030 23557571 272 17704080628366092815 23559900 14 18059300833773996406 300161 21 18408600357627089887 34797466 226 17274831306083550836 3545911 37 18343025462803522670 4340502 62 17530690895950766714 465052 167 7853560327455943641 474 4 17967536817738392020 5104073 3 18334295370280340018 5281201 14 13614525138755734370 542803 24 18413106164989041222 573450 72 18411973655175366539 5758199 1 18187082906285565304 67856867 119 18264771128653818980 8272917 22 18260830363369031026 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 387.76 14.59 2.04 0.99 0.21 0.57 0.06 -5.67 1.72 -0.13 0.37 -0.45 0.23 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 814.794 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 218.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 5 2 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.18 10 -0.15 11 0.62 12 0.62 13 -0.18 14 -0.15 15 0.18 16 -0.15 17 0.69 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 26 0.37 27 0.15 28 0.15 3 -0.57 4 -0.57 5 -0.57 6 -0.49 7 -0.49 8 0.03 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 6 7 8 11 12 17 rings 6 9 15 16 18 19 20 rings 20 0 0 0 1 1 0 0 1 5