7490 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 7 7 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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 9 10 4 11 12 5 7 6 8 6 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 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 2.8051 -2.805 1.3949 -1.3949 0.6964 -0.6984 0.6983 -0.6966 3.5383 3.5402 -3.5379 -3.5405 1.2084 -1.212 1.2114 -1.2092 3.573 4.5726 3.0902 4.5733 3.0921 3.5783 -3.0839 -4.569 -3.5815 -3.0925 -4.5741 -3.5769 0.0014 -0.0008 0.0002 -0.0011 1.1633 1.1627 -1.1638 -1.1644 1.2124 -1.2118 1.2093 -1.2072 2.0821 2.0809 -2.0821 -2.0826 1.8792 0.9867 1.7463 -0.9869 -1.7573 -1.8677 1.7462 0.9813 1.8742 -1.7339 -0.9766 -1.8824 -0.003 0.0046 -0.0029 -0.0003 -0.327 -0.3256 0.3224 0.3237 0.3085 -0.3009 0.3199 -0.3194 -0.5988 -0.5962 0.594 0.5963 -0.5594 0.5914 1.1542 -0.5891 -1.1392 0.5751 1.1605 0.6125 -0.5491 -1.1697 -0.6009 0.5419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D4200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.7958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18407761438718391732 10608611 8 18411415111673696624 11062470 55 18131351920666983752 11132069 177 18408879624885290649 11769659 78 18272365377903897959 11806522 49 18266453390160409519 12032990 46 18335708251359425827 12932764 1 17677043560119009282 14144814 61 18334856121310452635 14325111 11 18411981364330010712 14993402 34 18187645833698410095 15536298 74 18341894091219107970 16945 1 17240483610771849222 18186145 218 18334574616290082924 19026448 4 17275385404082650244 19026448 5 17346881147763180679 193761 8 17470444032480017542 19422 9 18343023289333883871 20645477 70 18272368633441785326 23402539 116 18412254022113402798 23402655 69 18265315233013172525 23463225 33 18334294228072090190 23559900 14 18413388718630277514 2748010 2 17972606755468157514 528886 8 18408599245388796299 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 236.99 6.5 1.58 0.67 0 0 0 0 0.01 0.01 0 -0.01 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 477.394 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 141.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.84 10 0.37 11 0.37 12 0.37 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.84 3 0.1 4 0.1 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 3 1 1 cation 1 2 cation 6 3 4 5 6 7 8 rings 12 0 0 0 0 0 0 0 1 1