11701918 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 16 8 8 8 8 7 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 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 16 16 16 7 10 11 12 30 15 31 15 7 9 11 8 17 11 12 18 10 15 19 13 14 16 20 21 22 23 24 25 26 27 28 29 1 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 1 1 1 1 1 7 1 6 8 17 1 1 8 7 12 11 18 2 1 9 6 10 15 19 1 1 12 3 8 16 20 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 0.2409 -0.6195 -4.0167 1.3924 3.282 0.0003 -0.8126 -1.801 1.4346 1.7076 -0.7709 -3.1637 2.9748 1.7874 2.157 -3.7928 -1.1732 -1.8918 1.6969 -3.1013 3.1345 3.8619 2.9338 2.6591 1.8906 0.9034 -4.8207 -3.2345 -3.8473 -3.6178 1.8486 -2.3383 1.764 -1.0714 2.3302 1.346 0.1968 -1.0278 -0.3531 -0.0164 -1.2131 0.784 0.0704 -1.961 -0.8774 1.2639 1.1031 -1.2428 -0.8609 -0.2797 0.4984 -2.8621 -1.3293 -2.267 -0.2541 -1.7858 -0.343 1.3175 2.0431 0.725 -1.693 3.1801 0.0073 -0.9649 0.377 0.7339 -0.0767 0.6955 0.7657 -0.1955 0.6764 -0.2511 -0.2705 0.3029 0.1761 -1.7451 0.3937 -0.6246 1.7754 -1.1673 1.7111 1.3103 -0.4278 0.0555 1.228 -1.9696 -2.3515 -2.1055 -0.3125 -0.6324 -1.6517 1.0095 0.5557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B28E9E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.1744 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 49.714 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408317774907701233 10967382 1 18410854403571514370 10980938 120 18343302591051855049 11471102 20 18340198609855563957 12138202 78 18410853235409143880 12423570 1 15365282743470825314 12524768 44 18335135435881683595 12654215 9 18336819784653137989 13296908 3 18335138683362268915 13380535 76 18339921640231183098 13897977 150 18411134770620839787 14251717 144 18341887489770224943 15219456 202 18408881828329912609 15501101 241 18408326579316286469 15775835 57 18340487867339356342 161256 15 18336263453239142525 16945 1 18196639903380512968 18175812 5 18335136458432183151 18186145 218 18342466910970549755 20201158 50 18268146457351646791 20233049 118 18116148857541691526 20588541 1 18337111271367563736 20645477 70 18272646814795595975 21501502 16 18340210678418533072 21524375 3 17912920879351457232 22802520 49 18263643966052315285 2334 1 18337952397731196243 23402539 116 18336815468390366716 23419403 2 17390754840483588670 23557571 272 17530954796512152157 23559900 14 18336264519166998698 25 1 18343586278021242592 2748010 2 18335988652810551331 3286 77 18335417933124284527 5084963 1 17241331252748816350 528886 8 18339919432464804328 58051976 378 18270675510484304095 7364860 26 18412542085469867994 81228 2 17408816423170994634 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 304.66 5.44 2.28 1.03 4.29 0.15 0.32 -0.02 0.25 -1.27 -0.14 -0.27 -0.03 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 622.564 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 2 4 1 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.45 10 0.23 11 0.58 12 0.28 15 0.66 2 -0.57 3 -0.68 30 0.4 31 0.5 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 13 14 hydrophobe 3 4 5 15 anion 4 6 7 8 11 rings 7 1 6 7 8 9 10 11 rings 16 4 4 0 0 0 0 0 1 1