19419178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 4 9 4 5 6 11 7 12 13 14 15 16 17 8 18 10 19 10 20 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 -3.7452 0.1704 2.153 0.6664 2.7962 2.7983 -0.1172 -1.4987 -1.1767 -2.0465 2.4165 2.6277 3.8773 2.3758 2.6297 2.3796 3.8795 0.3147 -2.1362 -1.5417 0.3131 1.044 -0.3465 -0.2137 0.2624 0.2574 -1.3565 -1.1983 1.1582 0.0797 -1.413 1.3437 0.0879 -0.1871 1.3385 -0.1959 0.0831 -2.3514 -2.0785 2.1809 0.0002 -0.0018 0.001 -0.0005 1.2607 -1.2601 0.001 0.0011 -0.0015 -0.0001 0.0033 1.3148 1.2668 2.1671 -1.319 -2.1655 -1.2636 0.0023 0.0023 -0.0025 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0128502A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.5661 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339918311446691555 11062470 55 16845569825064539761 12932741 1 17632583789848709670 12932764 1 17917710179997518791 14325111 11 18410575059204537473 14993402 34 18187373133455923413 15310529 11 16587739849940416893 15775835 57 17676497176165815404 16945 1 18410573989683795271 18186145 218 17703511008655592673 19026448 4 16343702136428452615 19026448 5 16298386864196017795 20645464 45 17989197175014244746 20645476 183 17749965456338640302 20653085 51 16271941367348282099 21040471 1 18338516339705888390 21293036 1 18410299124693440957 23235685 24 18410011022555773127 23402655 69 18195229041991558685 23552423 10 17826236481881168900 2748010 2 18123467447670452589 29004967 10 16415481558177219138 369184 2 18271795830959590938 5084963 1 18263084310238609122 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 202.68 5.07 1.21 0.94 1.25 0.17 0 -0.74 0 0.35 0 -0.9 -0.09 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 402.288 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 122.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.18 10 0.18 18 0.15 19 0.15 2 -0.62 20 0.15 3 0.14 4 0.17 7 -0.15 8 -0.15 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 3 3 5 6 hydrophobe 6 2 4 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 2