24011717 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 8 8 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 1 1 1 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 8 38 11 17 53 24 59 24 7 10 11 26 8 13 27 9 28 11 29 30 12 31 32 14 33 34 15 35 16 36 37 17 39 19 40 41 18 42 20 43 44 21 45 46 22 47 48 24 51 52 23 49 50 25 54 55 56 57 58 1 1 2 1 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 11 10 26 2 1 7 6 8 13 27 3 1 8 1 7 9 28 1 1 17 3 18 15 42 2 1 13 7 35 15 39 17 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 -5.0083 -5.1527 0.5177 4.7086 3.4225 -3.4772 -3.0016 -4.2938 -5.1186 -2.4358 -4.642 -1.2988 -1.9815 -0.2346 -0.7664 0.9259 0.2519 1.586 1.7356 2.6016 2.9124 3.9052 4.9485 3.6785 6.2169 -3.9108 -2.598 -4.1005 -6.194 -4.8689 -2.9137 -2.0399 -1.7034 -0.8377 -2.2533 0.1654 -0.6981 -5.8294 -0.485 0.5333 1.6035 -0.1329 2.0313 1.4013 2.1067 1.0841 2.8356 2.1526 3.6779 4.3297 3.6033 2.5453 -0.3171 5.196 4.5363 6.6695 6.0063 6.9501 5.2088 -0.1068 -0.0675 3.0758 -3.4834 -1.617 -0.718 0.1428 0.7981 1.1283 -1.036 0.0946 -1.8878 1.1896 -2.1723 1.2574 -3.0299 2.309 1.7167 -2.4326 2.7808 -3.3059 2.1911 3.2493 -2.6889 2.6127 -1.6507 -0.5291 1.6971 1.0262 2.1181 -1.5856 -0.1189 -2.8367 -1.3831 1.9295 -1.2239 -2.6849 0.3364 0.5263 -4.0068 -3.2224 2.9963 1.1155 1.042 -1.4437 -2.273 3.425 3.424 1.5865 1.5083 -3.4397 -4.2866 3.4927 3.8439 3.9363 1.9419 2.036 3.3854 -3.0906 2.1352 -2.0437 1.8408 1.6797 1.8174 -0.4105 0.7813 1.2959 0.0507 -1.469 -0.9422 -0.9012 0.4429 -1.9629 1.006 -1.4488 0.6647 0.1904 -0.2946 -0.2359 0.1388 -0.7842 -1.1449 1.2871 -1.6931 -0.0245 1.5505 1.892 0.2139 -0.3422 -2.2906 -1.922 -0.5283 -0.0503 -0.3067 -2.3423 -2.8146 2.4093 1.7601 -1.1394 -2.2901 -0.098 0.9939 -0.655 -0.5913 0.5723 0.6204 -1.0028 -1.6711 -0.0375 -0.7005 0.4605 2.1159 -0.2581 -1.8927 -0.9558 -2.5994 -1.9447 2.4265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016E63C500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.4431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17831310763047471051 10369192 42 17242182464080996724 11135926 11 18335422400280688312 12553582 1 18128828447334965719 13941206 138 18119811571755985086 14840074 17 18343011169442739402 15463212 79 17906728459802434997 16120349 306 18271518818854912280 20642791 178 18200591394111047311 21360443 120 18261680389205133404 21421861 104 18197800820008462449 3187 122 17907576926264559450 474144 1 18411695483291834834 5282940 2 18411416250219701958 57091435 65 18412267220679843442 7064713 232 17345459406314762795 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 12.25 4.98 2.02 1.33 2.2 -0.11 -5.79 1.69 9.72 -0.3 0.03 0.6 -4.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 944.723 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 90 36 68 66 23 5 20 53 92 33 77 24 25 9 37 51 34 64 48 74 88 54 65 10 70 59 86 71 69 26 63 4 83 19 87 39 72 46 35 17 56 14 12 18 31 21 82 55 81 22 6 80 89 67 61 73 75 79 29 45 27 8 58 91 40 85 52 32 44 62 84 13 38 42 28 78 16 50 76 41 30 60 11 15 49 7 43 57 47 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings 25 4 3 1 1 1 0 0 1 3