65448933 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 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 18 18 19 19 20 20 17 21 14 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 17 18 19 20 45 21 46 21 47 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -2.1936 -7.3045 -2.201 2.6511 4.1121 1.6745 5.089 0.211 6.5661 -0.7144 7.5006 -2.1891 8.948 -2.6846 9.8767 -3.8098 -3.6776 -5.0225 -4.7581 -6.103 -5.9709 2.3805 2.5434 4.3868 4.2196 1.7947 1.9387 4.794 4.9798 0.0904 -0.0498 6.8604 6.684 -0.5712 -0.443 7.4309 7.1782 -2.3401 -2.8036 9.2834 9.0152 9.5876 9.8571 10.906 -5.1436 -4.657 -7.0423 -1.8531 -2.4019 1.1667 0.532 0.9373 1.7067 -0.2386 1.2984 0.1002 2.5191 -1.0979 2.1404 -0.7238 1.1881 -1.9193 0.2663 -1.1196 0.8267 -1.9448 0.0014 -1.3843 -0.2331 0.07 1.6996 1.4008 2.1799 2.4624 -1.0089 -0.6914 0.7922 0.574 0.895 0.5071 3.0427 3.2226 -1.4668 -1.9138 1.6751 3.0464 0.0755 -0.3379 -2.7237 -2.3125 -1.6292 1.9045 -3.0259 0.452 -0.8429 0.7468 -1.7143 0.32 0.1098 0.2049 0.2174 0.391 -0.0058 0.3382 0.1749 0.4941 -0.1467 -0.585 -0.0055 -0.2612 -0.3509 0.1404 -0.0391 0.4519 0.3621 -0.4182 1.3091 0.849 -0.8785 -0.7776 0.9552 -0.5066 1.2112 1.3564 -0.387 0.6907 -1.0177 -0.6151 1.1342 1.2052 -0.4834 1.475 0.4493 0.5244 -1.1705 -0.6894 1.0159 -0.2382 0.2107 -0.1082 0.7622 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E6ABE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.68 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18334579045029021582 10429389 143 12319466446618048515 11524674 6 16917066676424783215 125118 31 10015566321990965722 12643181 29 18412260619193751373 12760667 363 18343015619102723861 13288520 33 18408885144456544001 13668630 136 18335138675094159176 14178184 131 18130503140909923102 14420673 8 18411419553228946083 14556957 393 15936985033061724588 14729087 3 9223228546941275752 15183329 4 17168141231281769066 15716309 27 17775281656498336296 17780758 139 17846500314046952761 1818759 1 18131074802084915038 18335252 98 18341330076958173624 18643901 69 18113617889559989149 21095086 4 17969794175309077979 21130971 5 17241622791942243995 21130990 3 18042413589956188867 21150785 3 17167865253926500208 21267235 1 18409168835061126272 22288116 15 13334746773006452049 23035841 295 18412263934892867912 23559900 14 18270389619875837144 23569917 315 18046348798476805451 3004659 81 18114457941839354480 4107672 100 17676760990706847965 5283384 27 11455904529294297155 54039377 194 18408045121777946910 559249 180 18411699894460852057 59682541 35 17988921185385913394 6138700 20 18409729586724638491 636775 72 10015590501712966987 636775 8 18410863149090507606 9995097 26 18202006517848722092 999808 66 18410015446261519682 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.04 27.31 2.64 0.86 65.37 0.02 0.18 23.03 -2.93 -2.23 -0.2 -0.68 -0.03 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 827.779 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.9 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 24 18 59 39 20 4 48 66 33 17 11 8 37 63 30 62 16 26 45 42 9 76 43 28 14 36 69 61 7 58 78 56 64 29 15 5 71 41 12 77 68 23 54 6 31 35 73 53 34 50 19 65 22 3 47 21 51 75 13 10 49 55 52 74 72 46 38 70 60 25 44 67 57 27 2 32 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.18 12 0.06 14 0.42 16 0.09 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 3 -0.57 45 0.15 46 0.15 47 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 15 hydrophobe 1 3 acceptor 6 16 17 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 2