40469838 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 48 49 50 51 52 53 54 8 8 8 6 6 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 1 1 1 1 2 -1 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 18 18 19 20 21 21 22 6 40 23 23 5 6 24 25 7 26 27 8 28 9 29 30 10 31 32 33 34 11 35 15 36 37 13 14 38 39 16 41 42 23 43 44 20 46 19 45 19 21 47 48 20 22 49 50 51 52 22 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 8 4 28 2 1 8 6 31 10 11 35 1 1 15 11 46 20 18 52 1 1 16 13 45 19 17 51 1 1 21 17 53 22 18 54 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 48 49 50 51 52 53 54 -3.4566 -2.1294 0.0254 -3.4225 -4.1946 -2.5761 -5.0308 -1.4844 -5.7566 -0.189 0.3947 1.0038 1.3201 -0.4761 1.4115 2.7623 3.4862 3.4474 3.7278 2.7049 4.6793 4.6629 -0.9103 -2.7715 -4.1437 -4.853 -3.4922 -2.146 -5.7641 -4.3848 -1.7942 -5.047 -6.3494 -6.4343 0.4773 0.8349 -0.3617 1.6143 1.283 -4.1077 1.0294 0.7099 -1.0713 -0.7715 3.0265 1.0424 3.3442 2.5675 2.8201 3.7974 4.7372 3.2818 5.6034 5.5707 -3.2091 2.1004 2.6503 -0.9415 -0.3774 -2.1742 0.8369 -2.0339 1.4366 -1.7571 -1.5348 2.3041 2.1312 2.0824 -2.5859 2.4243 0.0445 -1.1062 1.4935 -2.4058 -0.5834 -1.0972 2.3021 -0.1682 -1.2161 -1.1462 -0.0842 -2.5607 0.5471 1.6023 -2.1442 1.7692 2.302 0.7066 -1.6688 -0.5392 -1.5256 1.6269 3.3207 -3.3696 1.1323 2.8285 2.7722 1.0716 3.452 -3.611 -0.4769 -0.114 -0.2279 -1.0089 1.803 -3.2993 -0.6344 -1.5501 -0.3952 2.0568 2.5774 0.4069 -0.7889 0.0537 -0.3836 -0.9738 -1.5772 -0.7586 0.6084 0.046 -1.4421 0.3483 0.9481 -1.7347 -1.4155 1.3614 -1.7226 1.2587 -0.757 0.4823 1.8011 0.8246 1.1871 -1.2103 -1.5781 0.9838 0.3778 0.062 -2.0123 -2.3415 -1.2646 -2.0314 -1.6132 0.6238 1.3981 0.6511 0.3541 0.3091 -1.7854 -2.0301 -0.264 0.0542 -1.9691 0.9549 -2.3714 -0.857 1.2123 2.398 -1.9845 1.4953 -1.3279 0.8729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269854E00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.976 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.575 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12035759 4 18409457976712670224 12788726 201 18131080298525046545 1361 2 16461347350464795692 13947920 75 18199769002452886620 14117953 113 17471569928155489277 14251757 17 18056485186406060725 14464042 87 18341050722566165778 15297060 5 17773603702163000930 15322687 12 18114172030551401557 15420108 30 17690856562086646624 23557571 272 17917149390919244426 2803657 2 18187093871189125798 445580 8 18055948478486229131 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 10.12 4.07 2.02 6.7 0.08 0.89 0.18 -4.11 0.06 0.53 -0.32 -1.6 -2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 863.67 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.7 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 41 83 72 23 22 58 69 4 39 5 71 67 66 44 10 7 56 1 9 79 53 75 52 59 78 8 65 42 68 64 36 17 55 13 20 18 19 61 48 63 25 60 85 28 62 35 82 30 54 86 21 76 16 46 14 33 77 57 40 47 38 12 51 34 26 80 50 29 3 70 74 15 6 45 11 37 43 49 32 84 81 24 31 27 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 10 -0.29 11 0.28 13 0.14 14 -0.11 15 -0.29 16 -0.29 17 0.28 18 0.28 19 -0.29 2 -0.9 20 -0.29 21 -0.29 22 -0.29 23 0.91 3 -0.9 31 0.15 35 0.15 40 0.4 45 0.15 46 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.42 8 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 12 13 14 16 hydrophobe 23 1 1 0 4 4 0 0 1 1