68001929 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 16 8 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 7 8 15 5 6 23 15 33 34 7 9 8 21 22 10 12 11 24 13 25 13 15 14 26 27 16 17 18 28 19 29 20 30 20 31 32 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 1 6 12 14 26 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 -0.7654 5.6764 0.9705 5.7333 1.6193 -0.2657 0.9759 -1.2449 2.9708 1.6951 3.6766 -2.4679 3.0396 -3.4843 5.0764 -3.5175 -4.4151 -4.4815 -5.3792 -5.4123 -0.6709 -0.0604 1.5052 3.4687 1.2131 -2.7751 3.5203 -2.7989 -4.4025 -4.5074 -6.1041 -6.163 5.3247 6.7128 -0.1173 0.368 2.0856 -1.7135 0.9083 2.4852 -0.1459 1.3496 0.7488 -1.3053 -0.4074 1.4484 -1.4323 0.3858 -0.5398 -0.5251 0.2888 -1.533 -0.7191 -1.63 3.3507 2.8226 2.7974 1.5547 -2.1276 2.3716 -2.3574 -0.4621 0.9918 -2.2422 -0.7947 -2.4147 -2.4972 -1.8275 1.1077 -0.9944 -0.3534 -0.034 0 0.2867 0.6773 0.3069 -0.3547 1.0119 -0.0213 -0.2345 0.6671 -0.2572 -0.3923 -1.313 0.777 -1.3348 0.7554 -0.3005 -0.2502 1.3106 -0.8388 -0.892 1.5369 -0.7207 0.9609 -2.1267 1.6065 -2.1569 1.5606 -0.3173 0.4583 -0.2755 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040DA08900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.1945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 17774430724154687927 11045515 52 18187645773617133405 11046707 91 18201996616773075033 11089746 13 11458427968134856878 11128504 68 18260832613567364724 11806522 49 18335702719837193960 12166972 35 17530972367291801964 12236239 1 18343588433994578993 12507557 5 10879986974220790983 12553582 1 18339630201209745099 12592606 108 18343017831617796287 12596602 18 17203608233203163787 12633257 1 14405178504191699039 12670546 177 17385725811309411095 13103583 49 17561091315044311307 13288520 33 18342177756750575853 13583140 156 15338836404999280081 13740256 8 18413109493688850897 13862211 1 18333730191866535194 14251764 18 11455882573099524723 14251764 38 13334746734056672095 14350574 20 18041283248682999865 14466204 15 9079119951086896535 14576447 43 18335697239263596114 14739800 52 12252459024807106148 14767858 380 18260559952291080164 15188451 53 15841257264734155015 15537594 2 18411982447089504979 15880784 105 17704070746010393611 17349148 13 17968095287845803552 17780758 139 17561365063290486449 1813 80 18343311370244953533 18222031 100 18201140131764498191 19489759 90 12684813312007489535 19784866 140 18333729109007099835 19784866 9 10015867578489445284 200 152 18407762521081980920 20157964 124 9799150534689991339 20291156 8 18412820292240268857 20871999 31 18187356598238164845 21054139 6 18261108544184914530 21150785 3 18410023135207710094 21267235 1 18409738352051165659 21403212 168 10951778434472725037 21637258 2 17632286883012196247 221357 26 18259697913520426407 221490 88 18189621729445610355 22393880 68 18114451271617837924 22950370 63 18343022189975178315 23379529 103 18269838786278319831 23402539 116 18408886200469567384 23402655 69 18115302263648008285 235170 7 16370718206464751447 23522609 53 18124629498080675416 23559900 14 17968660548238740617 2767999 5 10737283562768801231 2838139 119 12973600057980411830 2871803 45 18114177536150939592 314194 84 18410295813142020762 33382 64 17060067991267323830 351380 3 18413669119248148231 3737641 26 18059020458076882646 441001 317 12324240564259241095 46194498 28 16950847028352778933 465052 167 18271529818493153423 5104073 3 17488750124558681795 5207 217 17967821582754957956 559249 180 18273494564446756399 602551 16 17060330859670189614 7495541 125 17632571661230253328 7970288 3 18342733044346003535 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.61 13.1 2.02 1.1 2.34 0.62 -0.05 -7.36 -2.64 -0.15 -0.06 -0.59 -0.26 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.117 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.2 10 -0.15 11 0.09 12 -0.18 13 -0.15 14 0.03 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 4 -0.8 5 0.1 6 0.51 7 0.1 8 -0.04 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 6 1 3 5 6 7 8 rings 6 14 16 17 18 19 20 rings 6 5 7 9 10 11 13 rings 20 0 0 0 1 1 0 0 1 2