7303054 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 35 8 8 8 7 7 7 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 2 2 3 4 4 5 5 5 6 7 8 8 8 9 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 21 21 21 23 23 23 24 24 24 20 19 21 10 18 24 6 10 11 9 22 9 10 12 16 15 25 26 13 27 14 17 18 28 22 29 30 31 32 33 20 34 19 20 23 35 36 37 38 39 40 41 42 1 1 1 2 1 1 1 1 1 2 3 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 8 9 10 12 27 13 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 2.927 4.3466 -1.1687 3.4523 -3.3805 -4.0212 -4.2932 -1.7732 -3.0949 -2.0016 -4.0825 -0.6021 0.7001 1.4656 -5.2023 -3.3448 1.1258 2.6957 3.1406 2.3557 5.4895 -4.6932 6.7185 3.2406 -3.3704 -4.4987 -0.5479 1.1231 -5.9464 -5.7193 -2.7665 -3.0509 -4.4069 0.5087 5.6056 5.3748 7.6175 6.6177 6.8458 3.4604 3.9184 2.2106 2.6114 0.815 0.4196 -1.5532 -0.333 -1.1595 3.12 -1.0797 -1.6071 -0.2159 0.3516 -1.3107 -0.7464 -1.4226 1.2416 -2.5347 0.4455 -0.89 0.3105 0.9782 0.4107 2.2912 1.0828 -1.2254 0.9428 -0.4149 -1.9674 -2.359 0.6391 1.7051 -3.4524 -2.0552 -2.7898 0.9611 -0.6775 0.6881 0.789 2.1722 0.8175 -0.1687 -1.8329 -1.4512 -1.7745 0.3311 1.1429 1.4128 0.7142 -0.1961 -0.356 -0.6454 -1.0009 0.5265 1.7714 -1.2338 -0.826 0.1079 1.2456 -2.1402 -1.3859 0.494 -0.0598 -0.9997 -0.4186 0.3507 0.1554 2.7845 2.3589 2.4348 -2.0988 0.5415 0.7115 2.0935 -2.0036 -3.0778 -2.1908 -2.1183 -0.3564 -1.4721 -0.3936 0.111 1.2101 2.9666 3.3904 3.0781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006F6F8E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.4069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17489880335932122753 11545043 162 16988563554272383358 12236239 1 18412826919158587358 12403259 415 16271923861104229602 12670546 177 13038899998072783689 12892183 10 17459492059818892953 12969540 114 16343696604605670509 13140716 1 17461980100203364942 13583140 156 17748827410717750877 14294032 229 18131634457666603085 14386348 63 15647046079722001834 14739800 52 17626946731668824400 14957384 54 18131627906886629712 15238133 3 17822591420763307780 15475509 8 18263663831046414292 173720 79 18341887447485242151 1813 80 13335038079289863731 20511986 3 18335695027144806081 20715895 44 17978511936807463425 20739085 24 18041565724492819310 21756936 100 18046932625173209804 23402539 116 17417813980466781676 23557571 272 16916791833151980839 23559900 14 17274834519156808478 23569914 2 16840739644941836088 341906 21 17847054489202554259 633830 44 18116452503418964822 7495541 125 15553886740782251390 7615 1 18339917212225396095 7808743 9 17846506927995641929 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.3 12.73 2.62 1.98 4.51 1.45 0.47 5.79 3.21 -2.12 -0.91 -0.12 -0.71 -3.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 964.088 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 25 30 4 7 19 17 24 28 10 22 5 26 12 15 16 23 6 9 14 27 29 11 8 18 20 3 13 21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.11 10 0.62 11 0.3 12 -0.18 13 0.03 14 -0.15 15 0.2 16 0.06 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.11 21 0.28 22 0.36 24 0.28 27 0.15 28 0.15 3 -0.57 34 0.15 4 -0.36 5 -0.3 6 -0.51 7 -0.56 8 0.03 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 5 6 8 9 10 rings 6 13 14 17 18 19 20 rings 24 0 0 0 1 1 0 0 1 1