31886863 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 16 8 8 8 8 7 7 7 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 6 1 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 22 22 23 23 23 24 24 24 27 27 27 28 28 28 13 21 9 14 25 27 25 26 12 18 19 31 21 26 56 22 26 57 10 15 16 11 29 30 13 17 20 32 33 14 34 35 36 37 38 39 40 41 21 25 23 42 43 24 44 45 22 46 47 48 49 50 51 52 53 54 55 28 58 59 60 61 62 1 1 1 1 1 1 2 2 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 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 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 -1.6054 -5.483 -0.6095 -2.812 1.0452 5.8352 0.1903 2.3862 -5.4954 -4.5874 -3.2919 4.993 -3.1547 -4.2174 -5.0939 -6.9479 -2.0946 5.0194 6.8164 4.4794 -1.096 3.5625 5.9519 6.0548 -1.9111 1.1915 -0.2998 1.1742 -5.0782 -4.4248 6.4117 4.1747 5.6115 -4.0037 -4.3185 -5.6918 -4.0457 -5.2359 -7.6185 -7.0609 -7.2974 4.4322 4.3309 7.4213 7.5012 3.9239 5.326 3.252 4.0905 6.392 6.753 5.385 5.4715 5.3957 6.7733 0.4686 2.4329 -0.897 -0.5369 1.7821 1.4283 1.4472 -1.9045 -1.7132 2.4067 2.8692 -2.2535 -0.5812 -0.075 -0.4212 -0.4663 0.5682 -0.051 -0.2041 -1.421 -2.393 -0.6739 0.028 0.6149 -1.0215 0.5003 -1.4701 -0.2754 -1.1637 -1.4403 1.7395 2.0434 -1.0342 3.8041 3.9888 0.9208 1.44 -1.3844 0.4312 0.3619 -2.868 -3.181 -1.472 -0.9712 0.2419 -0.6951 0.9934 0.1328 -1.8907 -0.2254 0.7033 0.1329 -2.0974 -2.068 -2.0987 -0.5631 -0.5847 -2.0972 -1.996 1.5961 2.1239 2.5383 0.8988 0.5931 4.3245 4.2068 3.4539 3.5736 5.0475 0.6161 -0.3448 0.2556 0.7398 1.4882 -0.7019 1.1977 1.9222 -1.0743 -0.3602 0.0506 0.4594 0.1091 -0.2689 -2.5434 -1.0341 0.4416 -1.8928 -1.0832 1.1329 0.7751 2.3127 -3.0082 -1.4999 0.4992 1.5314 0.2855 -0.0055 0.5567 -1.0041 -0.4155 0.1049 1.1652 -1.2319 0.4842 -2.9978 -2.6489 -3.1272 -1.5127 -1.5382 -0.0003 -1.5855 -2.1901 -0.1918 -1.8509 0.4286 1.4923 2.7916 3.061 -3.529 -2.6535 -3.7638 -2.4131 -0.7167 -1.7175 1.2864 1.9278 -0.4712 1.2762 0.732 -0.9864 0.0119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E68E0F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.6682 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 10665233648728354554 10670039 82 18335424500820077650 10906281 52 18336547106534678851 11991303 11 16125596301072034608 12788726 201 18334853866442099160 13617811 41 18412821374081508311 13782708 43 17060614486520551990 13911987 19 18259977172352658187 14251764 30 16702019768811936762 14556957 393 18187359870518201636 14739800 52 11964206551191165367 14767858 380 18260823795709485554 14910302 57 17560794403723491230 14931854 50 18187376454299476468 14951699 99 11026384752990113334 15183329 4 18261109677322577046 15475509 8 18272656710363179553 16994733 274 15502646075764797165 20554085 129 11314302854468480391 20642791 239 18041279962505940000 21049683 271 18040713706276883421 21298829 104 16877944949450531198 21304303 64 16805322167849759805 21315763 76 17095248029844546822 21641784 216 18261388888841466948 22122407 14 15140970551854912054 23559900 14 18266439070897603297 249057 25 18041554729455579010 255183 451 18053939834795636239 2838139 119 15502371253196952022 335352 9 18338502098781108991 34797466 226 17917702539614521200 3534868 343 17972020466831820530 46194498 28 17917425454616931624 513202 73 14979963544823980971 6608658 132 18188214195574790748 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.66 17.28 3.45 2.2 10.47 4.41 -0.98 -5.24 -12.96 -0.21 0.54 3.03 -1.2 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1084.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 16 46 57 75 73 25 42 45 37 43 11 55 35 52 47 56 29 70 76 21 5 77 65 60 26 10 38 27 48 79 8 61 54 71 62 63 36 18 44 13 67 28 68 72 49 59 4 66 32 33 51 19 34 30 40 31 50 80 15 6 22 58 41 9 53 12 64 39 23 74 24 7 78 69 3 17 20 14 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 10 0.18 11 -0.18 12 0.5 13 -0.14 14 0.46 17 -0.09 18 0.5 19 0.5 2 -0.56 21 0.1 22 0.3 25 0.81 26 0.69 27 0.28 3 -0.43 31 0.45 4 -0.57 5 -0.57 56 0.37 57 0.37 6 -0.96 7 -0.49 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 3 9 15 16 hydrophobe 5 1 11 13 17 21 rings 6 2 9 10 11 13 14 rings 28 0 0 0 0 0 0 0 1 7