6449888 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 8 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 33 34 34 35 35 36 36 37 37 37 38 38 39 39 40 40 41 41 42 43 43 43 4 5 9 59 22 81 5 6 11 7 10 8 12 13 9 44 45 9 46 47 48 49 50 51 14 52 53 54 55 56 57 58 15 60 16 17 61 62 63 18 64 19 65 26 66 21 23 27 28 22 67 68 24 69 25 31 25 70 71 29 30 32 72 73 74 75 76 77 78 79 80 82 83 84 33 34 85 35 36 86 37 38 39 87 88 89 90 40 91 41 92 42 93 42 43 94 95 96 97 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 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 4 1 6 5 11 2 1 5 1 4 7 10 1 1 9 2 8 7 48 2 1 22 3 21 24 69 1 1 11 4 52 14 60 15 2 1 15 14 16 17 64 18 2 1 18 17 65 19 66 26 2 1 26 19 30 32 85 34 2 1 34 32 86 36 87 39 2 1 35 33 37 38 91 40 2 1 39 36 92 41 42 43 1 1 40 38 93 42 94 41 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 11.5377 14.4537 -15.7599 11.3862 12.3006 11.9373 13.777 13.4063 14.3042 11.8386 10.1364 11.8258 11.0782 8.8962 7.6375 7.7123 6.4228 5.1119 3.9527 -11.9906 -13.4207 -14.4803 -11.9349 -14.4383 -13.0467 2.6019 -11.0657 -11.52 -13.0459 2.4896 -10.6461 1.5503 -9.5655 0.14 -8.2843 -0.8287 -8.2558 -7.1379 -2.2397 -5.7862 -3.3032 -4.6965 -3.0501 14.3038 14.0106 13.8464 13.4161 15.3066 12.3857 12.0221 10.7744 10.2704 12.2371 12.3635 10.788 11.4964 11.0339 10.0481 15.0647 8.7958 6.7673 8.3103 8.1945 6.3985 5.0658 4.0033 -13.6486 -13.4981 -14.3337 -14.9583 -15.0188 -11.1688 -11.3082 -10.0088 -11.6034 -10.4706 -12.1098 -13.4602 -12.0569 -13.6688 -16.4241 2.9597 1.4606 2.9774 1.7514 -0.1385 -0.5283 -9.2693 -7.7401 -7.7645 -7.2095 -2.4469 -5.6819 -4.8308 -3.5147 -3.4917 -2.0094 -1.1662 1.1132 1.9172 -0.1721 0.0443 -0.5353 -0.1838 -1.0312 -0.2128 0.8274 0.6135 0.6952 -1.6584 0.0949 0.8379 2.3459 0.2487 0.8671 0.1878 1.6059 2.0787 1.4382 0.0836 -0.0808 -0.6732 0.7581 2.043 2.313 -2.1737 2.2616 -0.543 -0.0893 -1.0661 0.2465 -1.6999 -0.6845 -3.2039 -0.9917 -0.3483 -1.5218 -1.1811 -0.7341 -2.6704 0.5984 -1.1375 -1.045 -2.0699 -0.6569 0.5225 1.8952 0.693 1.6922 1.5992 0.5259 0.9191 -1.9857 -2.5334 -1.341 1.5826 -0.9894 2.8807 2.6773 2.7105 -0.8419 1.9472 -0.9008 1.8397 3.1724 1.7329 -0.3861 -0.5114 3.1162 1.5083 1.8599 3.4019 2.0866 2.0087 -2.4342 -2.6328 -2.6397 1.4854 2.7087 2.6262 2.657 -1.1608 1.2942 -1.7242 -3.6219 -3.6163 -3.5586 0.0956 0.722 -2.6009 0.3464 -3.0973 -3.1554 -2.9899 -1.1359 0.7075 0.1551 -0.1181 -1.297 1.241 -1.2201 1.1485 0.2144 -2.4823 -0.1102 2.1644 1.856 -0.1174 -0.1161 -0.141 -0.1238 -0.1235 -0.1317 0.277 0.6365 -0.2482 0.0614 -0.1111 -0.0973 -0.0983 1.4355 -1.0124 -0.2746 -0.0537 0.0246 -0.1129 -0.0065 -0.0853 -0.0435 -0.1036 -0.0923 -0.0346 -0.075 -0.069 -0.0889 -0.0568 -0.1409 -1.7804 -1.71 2.154 0.7904 0.2134 -3.3815 -2.3234 -2.7033 -0.0948 1.704 3.1046 2.4385 2.8151 1.1975 2.0474 0.1144 -0.1337 -0.2251 -0.9987 0.7737 -0.1226 -0.0919 -0.156 1.6858 0.573 -1.2931 0.8069 -0.9374 1.6351 2.3614 1.2111 -0.9176 -1.2353 -1.8839 -1.2544 -0.2059 0.4968 -0.4089 -0.9369 -0.0331 0.8444 -0.1481 -0.0477 -0.141 -0.0919 0.7817 -1.0048 0.0018 -0.0374 -0.1058 -0.0196 -1.038 0.7379 -0.165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00626AE000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.9242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 18273498987303404243 12559415 86 17894630327646158534 12559415 90 18342174492496601985 14251920 1 18410573989446424934 14251920 17 9007060162610349950 15061470 23 18272651272444102305 15219723 13 17749383733241560938 15274700 256 18413107256823942121 15343295 29 18409726258873849669 15424357 1 18410295817848476931 16728433 110 17131832093452853176 21026386 74 17968946431414368268 232437 2 18260546749894024966 3092352 35 18114181978492776579 54131252 152 17418374723815257719 9663363 56 16773798103728125851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 867.31 99.66 2.37 1.22 24.36 0.19 0.05 -17.5 4.71 8.22 0.1 -5.11 -0.17 -2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1778.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 499.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 30 47 28 31 17 41 10 9 50 46 4 2 54 15 52 53 32 21 7 16 38 36 22 20 33 27 23 55 39 12 5 18 51 37 19 25 14 43 8 6 34 3 35 40 45 29 24 49 44 26 13 48 42 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.3 10 0.09 11 -0.19 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.14 22 0.28 23 -0.07 24 0.14 25 -0.28 26 -0.14 29 0.14 3 -0.68 30 0.14 31 -0.06 32 -0.15 33 -0.06 34 -0.15 35 -0.07 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 0.09 40 -0.15 41 -0.14 42 -0.15 43 0.14 5 -0.04 52 0.15 59 0.4 6 0.09 60 0.15 64 0.15 65 0.15 66 0.15 7 0.09 81 0.4 85 0.15 86 0.15 87 0.15 9 0.28 91 0.15 92 0.15 93 0.15 94 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 37 hydrophobe 1 43 hydrophobe 3 20 27 28 hydrophobe 3 6 12 13 hydrophobe 6 20 21 22 23 24 25 rings 7 1 4 5 6 7 8 9 rings 43 4 4 0 8 8 0 0 1 1