53347944 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 16 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 21 22 23 23 24 24 25 18 20 22 25 21 7 10 11 16 20 20 21 39 8 26 27 9 28 29 10 12 13 17 30 31 14 32 15 33 15 16 34 18 19 35 36 37 38 22 23 24 40 25 41 42 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 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 -2.1874 -6.3823 -3.4304 5.1169 -1.2683 -3.6645 5.788 4.7009 3.4617 3.7675 5.7897 2.1731 2.7607 1.1632 1.4548 -0.1864 7.0509 -0.4855 8.2716 -2.3744 -4.13 -5.6051 -6.3848 -7.7274 -7.6723 6.2396 6.5813 4.681 4.8457 5.1763 5.9843 1.9865 2.9604 0.6734 6.9619 0.1706 9.1488 8.4175 -4.3703 -6.0349 -8.6231 -8.4213 -2.7732 -0.2353 1.6922 0.5175 -0.3817 -0.6295 -0.751 -1.7271 -1.0645 0.2363 1.6308 -1.5689 1.0565 -0.7446 0.559 -1.2315 1.912 -2.5641 1.8667 -1.0848 0.6952 0.8709 1.9912 1.5448 0.1833 -1.1382 -0.6526 -1.7708 -2.7295 2.538 1.413 -2.5746 2.0695 1.2084 2.1869 -3.4128 2.0902 1.6067 -1.3552 3.005 2.1406 -0.5895 0.4343 0.0157 -0.2114 -0.1354 0.0897 0.1241 -0.4113 -0.9053 -0.3961 0.0241 0.4845 -0.3507 0.5096 0.1437 0.571 0.2126 -0.2673 0.4048 0.2783 0.1908 -0.0677 -0.1222 -0.2924 -0.2564 -0.0671 0.5117 -1.1602 -1.9992 -0.4929 0.4421 1.5413 -0.7137 0.8425 0.9603 -1.3157 0.54 -0.3189 1.3209 0.2245 -0.4256 -0.3559 0.0254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E066800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.0719 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.762 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113337522226132297 10835480 77 18343022216193433656 11578080 2 16628809972461338666 12730499 353 18411705344484622587 12838862 33 18263064609371880741 13402501 40 18410292489201362789 13530399 1 17750240387062527380 13668630 136 11959724967608156789 14556957 393 15553900995235382632 14931854 50 17988928838073928569 14933364 13 18412546484022599365 15183329 4 16845575301232257625 15475509 35 11383563222839256476 15778101 99 18335984263417239402 1768 4 18412553119852957081 18335252 98 18341618152777554011 18608769 82 18410014381885298323 19611394 137 17896054281651964363 20157964 124 18272654519845618446 20281389 69 18040996215475432085 20554085 129 18059841879905872362 21033648 29 18341040925803851346 21033650 10 14332865780718016219 21150785 3 15626507207337510792 21792934 111 18201993319366820344 221357 26 18131067087379470617 22224240 67 17894348869986537955 23559900 14 18201432635737508840 24771293 8 18335139787269656573 335352 9 18411705349164582158 3545911 37 18409167688995902535 4073 2 18261115204983131498 4340502 62 16226048864243472091 5104073 3 18040151829754388186 53794403 172 18262801903434168629 5758199 1 18409169888140399633 59682541 35 18186812383638782593 59755656 215 18338239258871456199 59755656 520 18113614582683941843 6327066 14 18409727361730969759 636775 72 18410009970099816977 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.66 23.09 2.6 0.73 8.86 0.73 -0.01 -18.23 -2.07 -0.46 0.1 -0.33 0.08 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1065.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 54 65 41 64 63 17 31 71 28 57 39 60 46 20 37 30 43 50 34 21 45 22 61 33 10 38 18 26 67 58 68 23 16 42 66 70 24 35 32 25 52 56 69 27 29 47 15 40 59 62 36 13 72 55 19 48 44 53 9 14 7 3 51 11 12 8 49 5 4 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.1 11 0.51 12 -0.15 13 -0.15 14 0.05 15 -0.15 16 0.17 17 -0.29 18 -0.11 19 -0.3 2 -0.28 20 0.44 21 0.71 22 0.05 23 -0.15 24 -0.15 25 -0.01 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.49 7 0.37 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 1 5 16 18 20 rings 5 2 22 23 24 25 rings 5 4 7 8 9 10 rings 6 9 10 12 13 14 15 rings 25 0 0 0 0 0 0 0 1 3