9824461 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 35 8 8 7 7 7 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 20 20 20 21 21 24 24 25 25 26 26 27 28 28 28 22 23 28 23 9 11 15 8 13 9 16 19 26 9 10 29 14 30 31 12 17 13 18 19 23 32 33 16 34 20 21 35 22 36 24 37 38 39 22 40 25 41 27 42 27 43 44 45 46 47 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 8 5 10 9 29 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 4.9494 -5.2107 -5.4548 0.7549 -0.6338 -1.2471 2.3507 -1.1686 -0.5895 -2.6893 1.7458 1.6375 0.6212 -3.2584 0.9081 -0.3264 2.8491 2.5942 1.083 -0.7124 3.8021 3.667 -4.7611 0.2224 0.703 2.7827 2.0064 -6.6254 -0.9297 -3.1385 -2.9793 -2.8458 -3.0183 1.8575 2.9724 2.5093 -1.1967 0.1565 -1.4147 4.6362 -0.791 0.0638 3.8062 2.4025 -6.8505 -7.1492 -6.9554 -0.7908 -1.7253 0.1801 2.2419 -0.4776 2.8147 -1.9959 0.7465 1.923 0.6887 1.4931 0.0999 -0.7509 -0.5402 3.4577 3.7678 2.1753 -0.5667 -2.0143 4.9417 1.4926 0.1273 -0.6196 -3.0867 -4.2393 -3.1339 -4.2716 -1.9377 0.8079 1.597 0.6661 -1.46 -0.5036 3.9709 3.2491 -1.6376 4.6297 5.5545 5.5676 2.048 -3.065 -5.1117 -3.1078 -5.1594 -2.8462 -1.0966 -2.0763 -2.9551 -1.4138 -0.1362 0.2887 0.2491 1.103 1.2301 -0.3267 0.3876 -0.1939 -0.394 -0.5703 0.1314 -0.8925 0.9154 1.4302 -0.933 -1.3557 0.7791 2.2276 -1.6897 -1.9136 -0.7489 0.8755 1.4869 1.8183 1.97 -1.3698 -1.3973 -0.6168 0.8659 -0.4642 -1.9611 0.9841 -0.8207 -1.5306 3.1582 2.4879 1.6685 -2.1114 0.4907 1.5849 2.1774 2.4494 -1.9348 -1.8339 -0.3358 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095E8CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.5542 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.733 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18202001057743302023 10906281 52 17912375517511438704 10940486 97 17331407467328836606 1100329 8 18263630918105661970 11297750 10 17039250164334233154 114674 6 18124021588941745273 11552529 35 17547269126264129874 11578080 2 12491356805369799982 12293681 160 18337964492511978568 12403259 327 14149855798327069002 12788726 201 18126295146954094809 13004483 165 16454865772289009890 13009979 54 17977940194433073002 13149001 5 17978805819210800316 133893 2 17025455300552310550 140371 6 17762887776482792167 14068700 675 18191851345616594490 14114211 68 17823441381779930655 14400156 260 18270694056306667193 14784336 7 18409730621927697238 15420108 30 17547022831844302204 15775530 1 17403182989225575280 15842332 3 17904212429336737872 17138139 8 18410582777245152446 17909252 39 17702962361249060430 17980427 26 17981013600400651733 18681886 176 17488743509992359309 19319366 153 18262232330366649575 20505436 4 17545642996180527884 20775438 99 17698708535023432431 21421861 104 18121797031952365097 22182313 1 16902728216266333020 22393880 68 18411979170250744989 23558518 356 18050887444414033124 25147074 1 17975146339802972552 266924 1 18120385262990174772 283562 15 18339371790139472188 3380486 145 14812180716125463884 3380486 77 18187644752010755696 376196 1 17121396838367000977 404807 78 17098346595288512419 44802255 64 16372729308333385654 484989 97 17971487439736240883 513532 50 17988072413036553514 6992083 37 17110438598282331394 70251023 43 18130239184929732342 7471813 234 18264476296054329131 9925002 15 17687465668041371392 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.51 9.12 6.04 2.34 14.38 1.15 0.29 -5.77 9.51 -1.05 -6.46 -2.07 -0.64 -3.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1189.18 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 29 41 47 15 39 25 22 31 11 17 45 6 37 44 19 32 16 21 5 28 24 7 3 42 18 26 14 13 35 34 10 40 9 23 33 8 27 30 20 46 12 36 43 38 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.11 11 -0.02 12 0.09 13 0.28 14 0.06 15 -0.3 16 0.05 17 -0.15 18 -0.15 19 0.4 2 -0.43 20 0.18 21 -0.15 22 0.11 23 0.66 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.7 6 -0.57 7 -0.62 8 0.43 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 7 acceptor 3 4 6 9 cation 5 4 6 9 15 16 rings 6 11 12 17 18 21 22 rings 6 7 19 24 25 26 27 rings 7 4 5 8 9 11 12 13 rings 28 1 1 0 0 0 0 0 1 1