5281243 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 37 38 38 39 39 40 40 40 41 41 42 6 69 13 75 4 5 9 10 7 15 43 6 44 45 12 46 12 20 11 14 18 19 47 48 49 50 51 52 13 53 54 55 16 56 17 22 21 57 17 58 59 23 60 61 62 63 64 65 66 67 68 24 71 25 70 72 73 74 26 28 27 76 77 78 79 29 30 31 80 81 82 83 32 84 33 85 35 86 34 87 37 38 36 88 39 40 89 90 91 41 92 42 93 94 95 96 42 97 98 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 3 15 7 43 2 1 6 1 12 5 46 2 1 13 2 11 16 56 1 1 15 4 57 21 71 24 2 1 22 14 70 25 76 27 2 1 24 21 26 28 80 31 2 1 27 25 29 30 84 32 2 1 31 28 85 33 87 34 2 1 32 30 86 35 88 36 2 1 34 33 37 38 92 41 2 1 36 35 40 39 93 42 2 1 41 38 97 42 98 39 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 14.2202 -15.0226 11.9752 11.1158 12.1845 12.7962 11.6367 -11.4205 11.2955 13.3384 -12.8431 12.3903 -13.7374 -10.8597 9.6529 -13.1339 -11.6418 -10.55 -11.4806 11.282 8.6834 -9.4437 -11.1694 7.243 -8.9418 6.7867 -7.5287 6.4186 -7.2551 -6.5141 4.9757 -5.0925 4.2442 2.7955 -4.0829 -2.6478 2.3036 1.9267 -1.7557 -2.3128 0.4823 -0.3133 11.2226 12.8159 11.2148 12.5121 10.3653 11.0616 11.9504 13.8809 13.9869 13.2001 -12.7867 -13.3161 12.7437 -13.8782 9.4008 -13.6599 -13.34 -9.5826 -10.3635 -11.0471 -12.0583 -10.4785 -11.9422 10.1974 11.6445 11.7265 14.5758 -8.7703 8.9852 -11.3394 -10.1223 -11.7339 -15.3935 -9.5961 5.7049 7.2265 7.0861 6.8581 -6.3644 -7.1386 -8.0785 -6.7613 4.4723 -4.8412 4.7351 -4.3535 1.9801 1.4794 3.0912 2.3264 -2.1377 -2.6778 -1.2383 -2.742 0.0295 0.1337 -2.1983 0.6331 0.1614 0.0269 -1.2411 -2.2639 -1.0671 -0.02 1.0766 0.8139 0.599 -2.0845 0.0221 -0.1143 -0.2077 0.3016 0.0594 0.884 -1.4322 -0.9491 0.6429 -0.4271 0.0369 0.49 -1.2753 -0.7536 -1.591 1.4592 -3.0501 -0.7097 1.5169 -0.9543 2.5323 2.6308 -0.0728 -0.3129 4.0287 1.6084 0.6894 -1.7609 1.6717 0.6005 0.9805 -1.1562 -1.627 -3.2684 0.6438 2.0576 1.2393 0.2843 0.8471 1.8451 1.6893 0.4604 -2.8395 -1.0556 -1.1254 -0.3229 1.3402 0.428 1.8573 1.0687 -2.128 -1.8602 -1.4049 -0.9957 0.0024 -1.7512 -2.9126 0.093 1.548 -0.9475 0.3257 0.7691 0.446 -1.8473 -0.8177 -0.7969 -1.6504 2.3145 -3.4103 -3.2353 -3.6797 0.3351 0.707 -1.9869 3.3626 0.9624 4.505 4.0515 4.6549 0.6173 1.6922 -2.3934 -1.9479 -2.11 2.6392 -0.3666 -0.9574 -0.7855 -1.2392 0.0663 -1.8671 -0.8989 0.988 -1.7914 -2.2823 -0.9013 -1.8093 0.5333 -0.7235 -0.3529 -0.2068 0.6462 0.7423 -2.698 -2.4172 2.4445 0.1671 -0.2504 2.1777 -0.0591 0.659 -0.7814 0.8024 0.3943 1.0554 0.7014 0.2777 0.8322 0.7664 0.6533 0.7308 0.8616 0.3858 0.7882 0.7309 1.1041 0.682 0.8308 0.6047 -2.7611 -2.2081 -1.233 -2.6657 -1.8537 -3.1464 -0.1132 -1.7841 -0.5554 -1.6748 -2.7908 1.2319 -0.8611 -0.7319 1.3806 0.9389 -2.9345 -2.2295 -3.6581 -1.7992 -2.5379 -3.411 2.5837 2.8468 3.0432 -0.4012 -0.9238 0.693 2.6247 2.2981 2.7679 -1.6648 1.3121 -0.9128 -1.7843 -0.2272 0.9091 0.5314 2.1285 0.6966 0.5119 -0.2386 1.0548 1.2706 0.5199 1.3174 -0.3341 -0.0509 1.0014 0.5373 0.2866 1.1717 2.0503 0.4868 1.0344 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005095DB00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.6982 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11409948 8 10592044665393230609 11478447 183 17675926504446744900 11828042 206 17749954474793333476 12013929 2 18261110794520651929 12559415 86 17603301532154488717 12559415 90 16774081778667453497 14251920 17 8718828678182898913 15343295 29 18343585128457929649 16728433 110 18342740763425523296 16992610 120 16081087095448452657 20737093 207 16845566540385100639 21102433 48 17060621100880763070 3092352 35 17989204881393621903 3991529 128 11097854095126152192 57303763 176 18201725021092110297 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 852.6 88.28 2.58 1.97 6.03 0.89 0.88 -29.94 35.84 -4.87 -0.54 2.12 -0.22 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1729.043 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 495.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 4 89 95 1 101 8 109 60 44 21 70 48 77 88 22 154 80 86 36 49 72 12 121 132 5 7 115 50 25 61 16 30 108 79 122 52 9 66 142 45 67 139 133 156 131 97 83 92 43 73 129 29 2 90 138 155 145 117 114 91 19 149 11 62 24 81 65 134 58 137 144 100 33 3 42 71 118 94 119 128 76 124 87 63 54 130 41 136 107 38 120 47 34 112 20 113 148 27 75 37 78 141 143 55 104 99 17 51 126 18 105 10 96 146 26 13 147 59 93 68 110 64 125 111 151 31 85 23 123 74 28 46 14 106 116 39 102 82 103 150 153 6 84 135 15 98 140 32 40 152 56 69 127 35 57 53 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 52 1 -0.68 12 -0.29 13 0.28 14 -0.14 15 -0.29 16 0.14 17 -0.28 2 -0.68 20 0.14 21 -0.15 22 -0.15 23 0.14 24 -0.14 25 -0.15 26 0.14 27 -0.14 28 -0.15 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.14 37 0.14 38 -0.15 39 -0.15 4 0.28 40 0.14 41 -0.15 42 -0.15 55 0.15 57 0.15 6 0.42 69 0.4 7 -0.28 70 0.15 71 0.15 75 0.4 76 0.15 8 0.14 80 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 92 0.15 93 0.15 97 0.15 98 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 29 hydrophobe 1 37 hydrophobe 1 40 hydrophobe 3 3 9 10 hydrophobe 3 8 18 19 hydrophobe 6 3 4 5 6 7 12 rings 6 8 11 13 14 16 17 rings 42 3 3 0 9 9 0 0 1 1