8418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 2 5 7 6 8 4 5 9 6 10 15 16 11 17 12 18 13 19 14 20 12 21 22 14 23 24 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 -1.225 -1.2251 1.2251 1.2251 0 0 -2.4504 -2.4505 2.4505 2.4505 -3.6587 -3.6588 3.6587 3.6587 0 0 -2.4742 -2.4744 2.4742 2.4743 -4.5989 -4.5991 4.5989 4.5989 0.706 -0.7061 0.7061 -0.7061 1.3937 -1.3938 1.393 -1.393 1.3929 -1.3929 0.6956 -0.6955 0.6956 -0.6956 2.4838 -2.4839 2.4808 -2.4809 2.4808 -2.4808 1.2394 -1.2391 1.2393 -1.2393 0.0001 0.0001 0.0002 0.0001 0.0001 0 -0.0001 0 0 0 -0.0001 -0.0001 -0.0002 -0.0002 0 -0.0001 -0.0001 0 0 0 -0.0003 -0.0002 -0.0003 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020E200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.9328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 15.275 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410570686616983552 10967382 1 18410575063241100390 11132069 177 18411694387563530016 11471102 20 18410569582889107180 11806522 49 18338231695349456927 12032990 46 18410580586516340995 13221675 6 18410573985156881794 13296908 3 18410576184174882083 13380535 76 18410855464423518855 14144814 61 18410855451538227354 14325111 11 18410856563940226496 15196674 1 18410573985151451136 15219456 202 18411699885058293783 15309172 13 18271815622316843731 15442244 35 18194965141108035882 15536298 74 18343021090711424898 15775835 57 18410860957686372132 16945 1 18410855464423129094 17844478 74 18040721350733029749 18186145 218 18114179709509938406 18522853 276 18413668015214608976 193761 8 17617940227395944462 200 152 18059847385942551813 20201158 50 18411700967390279723 20510252 161 18272653424280805113 20645477 70 18340483378982955447 21267235 1 18410583880756510375 21501502 16 18410856563934756868 21501925 9 18410001139967997890 221490 88 18336554914299834970 2334 1 18410575114727849991 23402539 116 18271515451067581174 23402655 69 18341326717317808629 23463225 33 18408603651919753308 23559900 14 18341890750125123722 2748010 2 18410855464423129263 3312278 4 18412266146526478513 335352 9 18122344571072414119 474 4 16951980668076071100 5104073 3 18410573985151452128 528886 8 18411132537100605018 53812653 166 18343297098020961088 57096353 35 18338517559344628326 69090 78 18343015597385177351 7364860 26 18343864416309290150 8809292 202 18261116300273307131 9709674 26 18411423924930978214 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 288.11 6.59 1.73 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 653.26 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 137.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 3 6 1 2 3 4 5 6 rings 6 1 2 7 8 11 12 rings 6 3 4 9 10 13 14 rings 14 0 0 0 0 0 0 0 1 1