1254872 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 17 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 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 21 21 22 22 23 24 25 26 26 26 27 28 29 29 30 30 31 31 32 15 14 17 25 24 27 23 9 10 13 11 12 14 20 23 45 11 33 34 12 35 36 37 38 39 40 15 16 17 18 19 41 21 20 42 20 43 22 44 25 46 24 28 47 27 28 29 30 48 31 49 32 50 32 51 52 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 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 43 44 45 46 47 48 49 50 51 52 1.0209 7.4496 6.3447 -5.5804 -3.1686 2.6516 5.4659 -2.9378 3.458 3.3015 4.8189 4.6694 1.2585 6.7535 0.3815 0.6669 7.2537 -1.0031 -0.7177 -1.5528 8.5253 8.3958 -3.6774 -5.1389 7.0501 -7.3181 -6.9376 -6.1109 -8.6881 -7.8324 -9.6124 -9.1896 2.9478 3.5897 3.4147 2.6863 5.4537 4.6882 4.5599 5.1887 1.2986 -1.6565 -1.0586 9.4371 -3.4771 9.1843 6.4644 -6.0035 -9.0316 -7.4969 -10.6747 -9.9295 -3.3001 -1.2962 1.656 -0.3703 2.0346 -0.8323 -0.9831 -0.1903 0.0218 -1.273 -0.6211 -1.8857 -0.6956 -0.5978 -1.7574 0.5412 0.6838 -1.5905 0.708 -0.3578 1.1124 2.4501 0.965 0.8257 2.7336 1.0301 -0.2518 1.7231 1.344 -1.2569 0.3534 -0.9229 0.1693 1.0059 -0.4094 -2.0163 0.0233 -1.5538 -2.8268 -2.1061 1.3854 -2.4204 1.6924 0.5425 -1.013 3.1232 3.6079 2.7474 2.3315 -2.2444 0.5832 -1.6711 0.7925 -1.247 0.2218 0.1578 -0.69 0.023 -0.0981 -0.0364 0.907 -1.2224 1.1663 -0.9256 0.0153 -0.5079 0.3503 -0.3372 -0.0242 0.3333 -0.3543 -0.0191 0.2416 0.6854 -0.3613 -0.2415 0.6556 -0.1927 0.191 -0.4732 -0.2206 0.5536 0.1386 0.5187 1.8664 0.4412 -1.8899 -1.7437 1.7791 1.7298 -0.3735 -1.864 -0.6078 0.5944 -0.6395 0.1336 0.226 0.9893 0.8991 -0.801 -0.5137 0.847 0.1211 0.7924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001325D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.88 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261107482926578803 10162869 55 16226051119533980783 10209105 3 9943263518852103260 10299344 5 14261346938887535631 106641 1 17894629274941385481 11315181 36 18272371954759403129 11408170 108 13262663804186026048 11409948 8 18263085569101786627 12013929 94 18201156646716143855 12373685 5 15213021561512868121 12522641 33 17988646272592419039 12838862 33 17603859010525050039 13811026 1 18260270771873735475 14118638 360 15769504131678736579 14142895 15 18343018930063618860 14190465 44 17895483642989638294 14216079 64 9295292742439071500 14251764 18 17385444315121679379 14671636 106 18341048623335285455 14849402 71 18343584074872559313 14856354 85 15338828786476688469 14918687 75 17917426588921191375 14937079 2 18261393390157454700 150020 25 18411985732712898391 15183329 4 16415476026254210079 15347591 1 18044932364577464913 15444296 7 18411139172962533565 15530121 191 18411132528675480500 15840311 113 18186524319955639804 15849732 13 18408324380419567079 16728433 110 18407761457011746829 1754911 235 18343016688380730349 17686467 74 18187085066622668041 18335252 98 18413392025138144399 18608769 82 18409448102962814219 19302320 297 18263353841977828656 21033648 29 18199454637007058776 21130935 74 18115305562520690579 21521721 280 18341896281468163674 21795232 338 18059571464718063135 22224240 67 18040997332330699795 24771293 8 18260831475818354037 249057 3 15841545301545336209 28498 318 9295290538413895496 3092352 35 17060339621387623423 3146122 72 15984526941411506664 3418910 222 18201729448628775537 34797466 226 17917715682546782300 3552219 110 17775293746610067241 4073 2 18410856581231534619 437795 160 17531250612469170867 44280117 145 18201998885718866975 45270241 37 18201726141824710630 5109719 28 18410017632325936216 5758199 1 18334575728966388891 57634706 280 18408038529240791162 59682541 35 18113903767046957273 6691757 9 15502386608486030089 67123 10 18412544319190264061 9663363 56 17894348892342121537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.99 33.39 2.5 0.91 22.91 0.21 -0.03 -14.33 2.14 -3.36 0.32 -0.93 0.18 2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1366.729 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 37 31 24 12 9 32 27 30 15 35 17 20 18 22 10 14 33 25 13 29 39 6 28 23 26 4 36 2 38 7 21 3 8 5 11 34 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 10 0.37 11 0.3 12 0.3 13 0.1 14 0.71 15 0.18 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 0.71 24 0.05 25 -0.01 27 0.14 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.15 4 -0.28 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.84 7 -0.66 8 -0.55 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 3 17 21 22 25 rings 5 4 24 26 27 28 rings 6 13 15 16 18 19 20 rings 6 26 27 29 30 31 32 rings 6 6 7 9 10 11 12 rings 32 0 0 0 0 0 0 0 1 2