5281227 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 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 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 39 40 40 40 41 41 42 17 18 5 7 11 12 6 8 13 14 9 43 44 10 45 46 15 19 16 20 17 47 48 18 49 50 51 52 53 54 55 56 57 58 59 60 61 62 17 21 18 22 23 63 24 64 65 66 67 68 69 70 25 71 26 72 27 29 28 30 73 74 75 76 77 78 31 79 32 80 33 81 34 82 35 83 36 84 37 39 38 40 41 85 42 86 87 88 89 90 91 92 42 93 94 2 2 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 1 1 1 1 1 1 1 2 1 2 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 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 19 7 63 23 71 25 2 1 20 8 64 24 72 26 2 1 25 23 27 29 79 31 2 1 26 24 28 30 80 32 2 1 31 29 81 33 83 35 2 1 32 30 82 34 84 36 2 1 35 33 39 37 85 41 2 1 36 34 40 38 86 42 2 1 41 37 93 42 94 38 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 13.1123 -13.4315 12.8875 -12.8494 13.8631 -13.9382 11.7265 -11.7458 14.2688 -14.4205 13.6386 12.4073 -12.3171 -13.4806 11.7848 -11.9201 13.0512 -13.2631 10.5443 -10.4832 10.7017 -10.9004 9.2937 -9.2876 8.0574 -7.98 8.1799 -7.9604 6.8247 -6.8008 5.5352 -5.4576 4.3563 -4.3595 3.0218 -2.9708 1.9497 -1.9112 2.949 -2.723 0.5475 -0.5006 13.3884 14.7627 -13.5373 -14.7943 14.8486 14.89 -15.1256 -14.9347 14.5351 13.014 13.9545 13.259 11.8023 11.8041 -11.6241 -11.7916 -13.1385 -13.8252 -12.768 -14.342 10.7256 -10.5564 10.1013 10.0534 11.1283 -11.3763 -10.1771 -10.3781 9.1241 -9.2251 8.8004 7.2534 8.6596 -8.4825 -8.4756 -6.9825 6.765 -6.8402 5.5221 -5.3345 4.3753 -4.4832 2.1169 -2.1119 1.9311 3.4344 3.4453 -3.2241 -1.6862 -3.1305 0.3198 -0.238 -2.9986 2.5797 0.4824 -0.854 -0.6788 0.2023 -0.0094 -0.2485 -1.4352 0.9098 1.6253 1.0005 -1.3168 -2.0696 -1.1392 0.8673 -1.9519 1.5464 0.8371 -0.9697 -1.6935 1.5271 0.3489 -0.3582 1.1313 -1.0145 2.6355 -2.5259 0.5799 -0.3558 1.2419 -0.9067 0.5977 -0.131 1.2056 -0.592 0.3843 0.245 2.7117 -2.0807 0.7561 -0.0855 -1.3849 -0.3055 0.955 -0.2597 -0.8148 -2.2908 1.6983 0.2316 1.9177 2.5204 1.3381 1.2461 0.2477 1.9109 -2.1611 -0.5048 -1.6464 -1.8189 -2.8965 -2.4505 1.9068 -2.0522 -2.4347 -0.9222 -2.1905 1.9759 0.8249 2.3269 -0.7221 0.7242 2.9358 3.1977 2.9988 -2.9096 -2.9023 -3.0047 -0.5092 0.7343 2.3233 -1.9804 -0.4923 0.9516 -0.6933 1.3168 3.1061 3.1259 3.1135 -2.5278 -2.4063 -2.5432 1.8179 -1.1377 1.4257 1.418 -0.8823 -0.8982 -1.1845 -1.199 0.0076 -0.0055 0.0615 0.0484 -0.1656 -2.2615 -2.278 -0.1855 0.7526 0.7423 0.7793 0.7692 0.0034 -0.01 1.6435 1.6361 0.0018 -0.0086 -0.0083 -0.0092 -0.0539 -0.0028 -0.0095 -0.0077 -0.019 -0.0081 -0.0193 -0.0064 -0.0106 -0.0101 -0.0124 -0.0081 -0.0224 0.0173 -0.0093 -0.0113 -1.8811 -1.6903 -1.8931 -1.7069 0.7517 -0.2267 -0.2386 0.7362 -0.7243 -0.0671 0.8433 -2.9071 -2.7805 -2.1729 -2.1907 -2.7942 -2.9253 0.8237 -0.0885 -0.7462 0.0325 0.0171 1.107 2.0674 2.5226 2.5159 2.0587 1.102 -0.0771 -0.0882 -0.9071 -0.162 0.8626 -0.8877 0.8892 -0.0048 0.0074 -0.0076 -0.0077 -0.0146 -0.0219 -0.0041 -0.0129 -0.0123 -0.0322 0.8686 -0.913 0.8844 0.0851 -0.8896 -0.0003 -0.0248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005095CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.6982 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 18259983798869563009 12559415 86 18040997323772505044 12559415 90 18202563990247802297 14251920 1 18410856568229730668 14251920 17 9943806690269597314 15061470 23 18343301504963719097 15219723 13 18335136462896488442 15343295 29 18412260620301761053 16728433 110 18271806874381474920 21026386 74 18262804103734785324 232437 2 18408885153605206054 3092352 35 18342737451905069383 3991529 128 11746934291909258288 57303763 39 11530772518393351153 9663363 56 15698282213442821553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 852.6 99.01 2.39 1.22 7.06 0.15 -0.31 12.23 -4.88 -1.57 0.61 0 0.11 -6.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1742.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 491.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 47 9 25 36 4 2 38 13 21 3 29 46 11 42 18 39 23 35 17 40 26 8 16 48 5 30 37 22 6 24 28 20 33 31 44 43 45 12 27 41 14 15 34 19 32 7 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 50 1 -0.57 10 0.06 15 -0.12 16 -0.12 17 0.49 18 0.49 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.14 28 0.14 29 -0.15 3 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 0.14 40 0.14 41 -0.15 42 -0.15 63 0.15 64 0.15 7 -0.14 71 0.15 72 0.15 79 0.15 8 -0.14 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 0.06 93 0.15 94 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 28 hydrophobe 1 39 hydrophobe 1 40 hydrophobe 3 3 11 12 hydrophobe 3 4 13 14 hydrophobe 6 3 5 7 9 15 17 rings 6 4 6 8 10 16 18 rings 42 0 0 0 9 9 0 0 1 3