21689037 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 8 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 12 13 9 28 3 12 21 4 5 14 6 15 16 7 17 18 8 19 20 8 9 10 11 13 22 13 23 24 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 3 2 4 5 14 3 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 1.2697 -3.3146 -2.0022 -1.6585 -0.9457 -0.3241 0.4693 0.7653 1.5175 2.1001 2.8407 -3.8494 3.1317 -1.9797 -1.6032 -2.4359 -1.0884 -1.0636 -0.0165 -0.4564 -3.9511 2.3422 3.6548 -3.2608 -3.9272 -4.8594 4.1614 2.1118 2.568 0.1849 -0.2474 -1.6086 0.7885 -2.1127 0.2999 -1.0704 1.2329 -1.476 0.8159 1.1628 -0.5378 -0.3802 -1.5318 -2.3485 1.6977 1.0623 -2.9909 -2.4341 -0.6115 -2.5299 1.5358 2.0846 0.7613 1.4426 -0.8641 3.054 -0.2108 -0.2805 0.1337 -0.4687 -0.2624 0.0778 -0.0744 0.0457 -0.0771 0.1972 0.0639 0.6522 0.2034 1.2257 -1.5632 -0.2409 0.3337 -1.3197 -0.5025 1.1186 -0.3081 0.3115 0.0677 0.6731 1.6683 0.3349 0.3176 -0.1889 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014AF2CD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.3772 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.393 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18260823765987657978 10219947 1 18337392634543112867 10465860 228 17913784816608009505 10967382 1 18410291367761042462 10980938 120 18408885100942076371 11132069 177 18411408510551289538 11471102 20 18337104575576722877 12251169 10 18409731768177426803 12491281 212 18337396048920826483 12696612 119 18335985354196286942 12932764 1 17458612428424624491 13380535 21 18263092148390498014 13380535 76 18411979174097565623 14144814 61 18411417306496618681 14251717 144 18410568453718961703 14325111 11 18411136961101490565 14648413 74 18264490761720063656 14993402 34 18412263904527299630 15442244 35 18411697673197894962 15775835 57 18408327704391879372 16945 1 18408595976813318822 17844478 74 17604150337550037421 18186145 218 18342177735080580181 18511873 20 18342457027918440307 193761 8 18049441740455956542 19973954 147 18121498213575998494 20511035 2 18128249176468805326 21501502 16 18265330788477135878 22094290 62 18410573998078739489 2334 1 18049159161582778710 23402539 116 18200581506700855694 23402655 69 18341601595662446813 23463225 33 18336262336669023314 23552423 10 18191300696449034342 23559900 14 18341902935427540204 25 1 18335139760898108231 2748010 2 18048878799255844350 528886 8 18410849967039245594 53812653 166 18412820304956184024 63268167 104 18410012134730795778 74978 22 18339926025155168495 7832392 63 18413669123305582718 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 5.21 2.18 0.68 2.92 0.13 -0.02 1.32 -0.7 -0.38 0.08 0.14 0 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 540.424 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 -0.15 11 -0.15 12 0.27 13 -0.15 2 -0.9 21 0.36 22 0.15 23 0.15 27 0.15 28 0.45 3 0.27 5 0.14 6 0.14 7 -0.14 8 -0.14 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 cation 1 2 donor 6 3 4 5 6 7 8 rings 6 7 8 9 10 11 13 rings 13 1 0 1 0 0 0 0 1 9