70376763 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 16 16 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 19 20 20 20 21 21 22 23 23 23 26 27 28 29 29 29 30 30 30 3 4 15 16 5 6 10 17 24 26 29 27 30 23 24 17 22 24 25 44 25 26 25 27 18 31 32 17 19 20 33 34 21 35 36 37 38 22 39 40 41 42 43 28 28 45 46 47 48 49 50 51 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -4.8276 -1.7413 -4.4941 -6.1115 -2.44 -1.8646 0.74 6.8549 4.5471 -0.0612 -1.2829 2.2614 4.5732 3.4004 -4.714 -3.5721 -2.2817 -5.7541 -3.856 -5.6462 -2.8549 -1.5963 0.1876 0.9942 3.4728 5.708 4.5712 5.7677 6.7339 3.2862 -3.7072 -4.8681 -5.6309 -6.7616 -4.8461 -5.8001 -4.6619 -6.4036 -3.0526 -0.7805 0.6682 0.8301 -0.7311 2.3715 6.6933 6.0675 6.3895 7.7258 2.8956 2.5697 3.4321 0.124 0.5137 0.2387 0.6164 1.3037 -0.9313 -1.0373 1.0148 -3.0342 1.0048 1.6296 0.692 0.868 -1.1911 -1.6013 0.8844 1.0451 -2.4214 1.3536 -3.8982 1.9606 2.0732 2.4224 0.1189 0.0926 0.2663 -1.7297 -1.0424 2.3572 -3.6931 -1.9517 -1.6821 -2.294 -2.0667 1.2511 -4.0659 -4.2928 -4.4698 2.3322 2.5382 2.9668 2.4374 2.9614 1.6562 -1.5002 2.9342 2.3892 2.8171 -3.7461 -3.2006 -4.7162 0.1526 1.2882 1.5664 -0.3278 2.2852 1.2974 0.4391 -0.0701 -0.9366 1.2517 -1.0105 0.7059 0.3185 -0.1199 -0.2662 -0.7896 -0.3115 0.4789 -2.0673 0.1381 -2.8173 -2.2486 1.6617 0.7636 0.2806 -0.0946 -0.5193 -0.5284 0.3861 -0.9061 -0.0325 -1.3475 1.5607 0.2326 -2.5018 -0.9327 0.4101 0.6837 -3.8162 -2.7921 0.8432 2.5468 1.9026 1.0018 -0.854 -0.2638 1.4252 0.3454 0.1157 -1.572 -1.265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431DD3B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 15792586128062972742 10928967 22 16844430666709901038 117089 54 17685782715816310451 12633257 1 14117508857421574201 13782708 43 18187364277740313186 13911987 19 18341060726431909944 14840074 17 16487254361333851773 14910302 57 18334572395881960439 15461852 350 18040434408964324470 15537594 2 16773791485589704740 19377110 9 17274527738612467954 19958102 18 18261107448351432815 20645477 70 18340770317822639594 21033650 10 16590009109445273452 21344244 246 17099188842500582181 22393880 68 17824260402178745386 235170 7 18188207585762034004 23559900 14 18272364321500212345 2838139 119 15357690890379591349 351380 3 16845285021525254020 4017518 198 16744538175527550349 4280585 95 17677891408845230787 46194498 28 18260546775125921380 497634 4 18341899554386243433 531348 171 17823127922207886891 7226269 152 10663833978879317883 9981440 41 16009030527702740121 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.09 16.94 3.53 1.88 14.07 3.6 0.54 5.54 1.39 -0.76 1.09 -2.05 -1.45 2.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.94 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 56 39 14 42 2 49 82 43 11 38 75 13 34 28 84 50 70 83 80 57 26 66 65 7 16 8 44 54 67 72 59 27 61 45 41 81 64 73 85 78 46 17 19 68 22 21 24 76 87 77 60 36 29 63 55 31 10 33 53 86 69 18 12 4 47 25 40 30 52 37 9 20 79 23 62 71 74 48 32 58 6 15 35 51 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.2 10 -0.73 11 -0.62 12 -0.55 13 -0.62 14 -0.62 15 0.11 16 -0.01 17 0.3 19 -0.15 2 1.45 21 -0.15 22 0.16 23 0.36 24 0.87 25 0.74 26 0.39 27 0.39 28 -0.15 29 0.28 3 -0.65 30 0.28 35 0.15 39 0.15 4 -0.65 40 0.15 44 0.37 45 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 11 acceptor 1 12 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 6 11 16 17 19 21 22 rings 6 13 14 25 26 27 28 rings 30 0 0 0 0 0 0 0 1 3