21925829 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 8 8 7 7 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 28 29 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 41 41 42 42 43 43 44 44 45 13 15 8 15 16 11 12 17 13 14 57 27 29 74 28 30 75 9 10 13 11 46 47 12 48 49 50 51 52 53 15 18 54 19 55 56 20 58 59 21 60 61 23 62 63 22 64 65 25 27 24 66 67 26 28 31 68 69 29 32 30 33 70 71 34 35 36 72 73 37 76 38 77 39 78 40 79 41 42 39 80 40 81 82 83 43 84 44 85 45 86 45 87 88 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 14 5 15 18 54 3 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 2.2448 3.3034 1.7106 -0.7199 3.7025 7.9792 -2.0279 1.3147 -0.045 1.1993 -0.6292 0.6007 2.433 4.0343 3.0079 0.6767 -1.3194 5.4504 0.0077 -2.8277 6.4899 -3.5003 -1.0411 -5.0155 7.0328 -2.426 7.0914 -0.8272 7.9646 -3.0221 -5.6821 6.8203 -3.2322 8.6975 -4.3896 -7.1717 7.5462 -4.6016 8.4699 -5.1693 -7.7007 -8.0213 -9.0792 -9.3998 -9.9287 -0.8089 0.0467 2.1692 0.5821 -0.042 -1.6216 0.5132 1.2853 3.9461 -0.037 1.1617 4.4594 -0.8631 -1.1594 5.5898 5.6384 -0.4712 0.7627 -3.2385 -3.0729 -3.2797 -3.1048 -5.2353 -5.4324 6.9699 0.0706 -5.2483 -5.4771 8.5617 -2.1655 6.103 -2.8087 9.4167 -4.8324 7.3861 -5.2262 9.0226 -6.2351 -7.0502 -7.621 -9.491 -10.0614 -11.002 1.8765 -2.5866 -1.1023 2.4199 0.4774 1.7379 -5.3253 0.3368 0.4954 1.0338 1.9141 2.4413 0.9551 -0.3603 -1.4784 -2.1353 3.754 -0.9076 -2.2778 3.6605 0.0951 2.8408 -3.352 2.7754 0.2844 -3.1949 1.0031 -4.6724 1.3207 -4.4477 1.9278 -0.3282 -2.1039 1.7766 -4.6649 1.828 0.1175 -2.3062 1.1539 -3.5679 0.7925 2.7712 0.7 2.6789 1.6432 -0.1349 0.1635 1.1244 0.4414 2.5896 1.8491 2.821 3.1137 0.2319 -1.9931 -3.0922 0.9091 4.4142 4.2319 -1.7939 -1.2469 -1.3382 -2.4814 4.6782 3.2517 3.2844 1.8183 2.3524 3.7904 1.1933 -5.2069 0.9195 2.3535 2.4792 -6.3092 -1.1363 -1.1128 2.5834 -5.6468 -0.351 -1.4688 1.4843 -3.7023 0.0536 3.5836 -0.1058 3.4135 1.5715 2.8681 0.1905 1.0326 0.5479 1.829 0.5369 -0.6281 1.2086 1.9516 -0.1657 1.9204 -0.0863 2.0742 0.6981 0.6414 1.0187 0.5317 0.8312 -0.3473 0.7552 0.4353 -0.3483 -0.3853 -0.1484 -0.8664 -0.0988 1.276 -0.7074 -0.775 -0.2584 -1.2341 -2.1173 0.2823 -1.8766 -0.0552 -1.0268 -3.2279 0.489 -3.1071 0.3224 -0.2563 -1.605 -0.0641 -1.4128 -0.6423 1.4842 2.9936 -0.6602 -0.8477 2.5522 2.379 -1.112 0.4466 -0.2167 1.8345 1.2564 2.3504 1.2802 -0.4439 0.1995 1.8591 -0.6368 -1.1172 0.7412 1.7407 -1.3269 -0.359 0.8401 -0.1577 2.3333 -0.9853 -1.2462 -2.2247 0.9009 -0.8138 -2.2296 0.415 -1.7836 -0.1846 -4.1954 0.7864 -3.9828 0.4889 0.2019 -2.2058 0.5364 -1.8623 -0.4924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014E8FC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.9682 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.385 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12133447 93 18341615948799915790 13008946 113 18261391100929641451 14017579 153 18410579487448468595 14117953 113 18413668028954085569 15400415 2 17979349763892577001 15444296 7 17894352176816054949 15840311 113 15285359479882887888 15890870 6 18409161083831904783 18365409 1 18410572911573171005 21133410 38 17771628954770279889 21133410 62 17972575738464475895 21360443 126 18409725145311482568 21792938 79 15430605085516651373 21792964 463 17895483613399952286 5776283 40 18412539908338362457 6703917 75 18339925922936010901 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 889.44 28.72 6.28 2.15 2.42 7.85 -0.62 -23.95 -20.2 12.51 -0.81 -5.07 -1.33 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1939.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 481.5 Conformer RMSD 7 2009.12.11 2 Diverse Conformer ID List 6 2012.02.08 1 2 46 96 76 101 71 52 18 77 67 106 44 43 80 53 26 72 20 99 23 32 5 109 13 68 74 107 103 61 88 75 57 38 79 21 42 64 29 81 93 105 89 85 31 7 4 48 66 24 108 82 102 65 58 70 95 39 34 10 98 25 33 15 86 69 97 100 12 84 87 90 54 8 27 59 16 104 83 45 17 41 51 91 35 40 37 50 19 11 30 73 36 56 14 55 49 63 6 9 47 78 22 94 28 62 60 3 92 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.57 11 0.27 12 0.27 13 0.57 14 0.36 15 0.57 16 0.3 17 0.27 18 0.18 19 0.18 2 -0.57 21 -0.18 23 -0.18 27 -0.3 28 -0.3 29 -0.15 3 -0.66 30 -0.15 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.73 57 0.37 6 0.03 7 0.03 70 0.15 71 0.15 74 0.27 75 0.27 76 0.15 77 0.15 78 0.15 79 0.15 8 0.36 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 4 20 22 24 31 hydrophobe 5 6 21 25 27 29 rings 5 7 23 26 28 30 rings 6 25 29 32 34 37 39 rings 6 26 30 33 35 38 40 rings 6 3 5 8 13 14 15 rings 6 36 41 42 43 44 45 rings 6 4 8 9 10 11 12 rings 45 1 0 1 0 0 0 0 1 2