2779484 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 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 15 15 16 16 18 18 19 19 13 20 17 11 12 11 17 25 12 17 26 10 11 12 13 15 16 14 21 14 22 18 23 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 1 9 14 10 22 3 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 -1.3923 -6.6861 6.1215 1.159 3.646 3.4625 4.6889 2.2846 -2.6605 1.1407 2.2166 3.5752 -1.3479 -0.1649 -3.2739 -3.2736 4.6943 -4.5222 -4.5219 -5.1462 1.1858 -0.353 -2.7991 -2.7985 3.4688 5.5957 -4.9968 -4.9962 2.8605 -1.5359 -1.9288 -1.6964 2.3783 -1.685 0.3245 0.4129 0.4721 1.1111 -1.0733 1.1529 1.1261 0.4879 0.1667 0.1654 -1.0578 -0.456 -0.4571 -0.768 2.1954 -0.5669 0.4039 0.4016 -2.7012 0.7835 -0.6923 -0.6943 0 0.0002 0.0008 -0.0006 0.0005 0.0008 -0.0006 -0.0002 0 -0.0003 0.0001 -0.0005 -0.0003 -0.0002 1.208 -1.208 -0.0001 1.2081 -1.2078 0.0001 -0.0006 0.0003 2.1567 -2.1567 0.0013 -0.0007 2.157 -2.1567 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A695C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.7294 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.561 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 9799401218086314249 10366900 7 17822017471588136154 12166972 35 17821732744888776388 12236239 1 17989210373907603145 12403259 226 18336823096611655996 12516196 113 18341331180205534401 12596602 18 17203891881174837395 12616971 3 17989483039247091533 12633257 1 16056878070135018293 12916754 54 18411420579188319424 13167823 11 18272088288220320917 13533116 47 18341613758392780232 13544653 18 18334861623464576909 13685833 64 18334298699766132739 13862211 1 18337107857512466362 13955234 65 18270112539399321432 14350574 20 18334859398655433526 14386348 63 18040155145531865395 14849402 71 17202751731368328096 15188451 53 15625641904713538157 15196674 1 18410575067573140357 15375462 189 18060699502663556985 15880784 105 18272092712210839459 15961568 22 16153994672252452324 17492 89 18268710498390519038 17844677 252 18409171004310131413 17870717 6 16950285105192076307 1813 80 18271540757521908693 18222031 100 17458064863566232228 19489759 90 16225763013016696527 200 152 18412260632099881993 20028762 73 18343863312213642966 20645477 70 18335417967531209694 21065198 48 18202291307506730081 21150785 3 17458352944424391798 21267235 1 18413111641288796902 21682296 61 18198911305968951270 21709351 56 18336262336832755428 221490 88 18337392643539469660 22393880 68 17895183355745110007 23402539 116 18335421227364005545 23522609 53 18124068734344748432 23557571 272 17167574973644503637 23559900 14 18040998470497065624 2871803 45 18187080641740346752 3004659 81 18113333111379004659 312423 11 18339935835156436844 314194 84 18271524307870536895 34797466 226 16805329932575572405 351380 3 18343018887150946863 4214541 1 18338798901309760161 46194498 28 17459465731669492533 465052 167 18271811245502400911 5104073 3 18270393881115865232 5283173 99 17968928696438574717 602551 16 15482376651446352556 7495541 125 17489862761115786794 9709674 26 18337679611320448514 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397.48 14.85 2.27 0.91 1.14 0.95 0 -9.53 0 -1.51 0 1.18 -0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 823.343 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 229.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.14 10 -0.15 11 0.62 12 0.62 13 0.11 14 -0.15 15 -0.15 16 -0.15 17 0.5 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 -0.38 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 0 1 0 1 5