1024 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 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 20 20 21 18 19 22 28 23 29 22 23 24 30 24 11 17 25 14 21 12 13 14 15 16 18 19 20 22 17 26 23 19 21 27 24 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 1 1 1 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 -1.1454 1.5088 -0.1155 -4.4606 -0.2322 -5.6718 5.1607 5.1958 -2.0832 2.6173 -1.0479 0.3787 -1.5985 1.2712 0.9239 -3.005 -3.2774 -0.739 0.7636 2.3078 3.1005 0.1525 -4.5531 4.5486 -2.011 -3.7374 2.752 -0.6372 -5.3462 6.1382 3.7827 3.3613 -3.0416 -2.0316 -3.2047 -0.1192 0.7175 -1.5459 -0.6969 0.8792 0.2014 -0.0813 1.4692 0.9979 -1.3629 1.3335 -0.0181 2.6298 2.395 -1.5209 -0.3826 -2.5988 -0.6625 -0.5006 -1.7035 2.1293 -2.5124 -3.8724 -2.4537 0.634 0.0177 0.0155 1.2255 -0.0245 -1.0293 -0.0099 -0.0076 -0.0261 -0.0149 -0.0047 -0.0087 -0.0115 0.0007 -0.0033 -0.022 0.0001 -0.0097 0.0088 0.0081 -0.0239 -0.015 -0.034 -0.0142 -0.017 -0.0218 0.0061 -0.0328 1.2164 -0.0275 -0.0092 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000040000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.7217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410856572529972719 10616163 171 18194964045727818996 10906281 52 18264228957899387897 10967382 1 18266740370894926797 1100329 8 18266176308497431658 11680986 33 18048319134688673512 12011746 2 18409168818044826382 12035758 1 18337955709034807754 12403259 226 18268707226083959688 12553582 1 18338504267027657475 12838862 33 18339059558563922533 12839892 36 18122046629634845466 13140716 1 18121491616922859648 138480 1 14735918830030546533 13862211 1 18410569587237283054 14178342 30 18123462787525890016 14223421 5 18051976913711548663 14787075 74 18260831513966345302 14790565 3 18411427219070894688 15042514 8 18410012160838872146 15196674 1 18410856525607339180 15209289 33 18413670218490503707 15927050 60 17765155363984314732 16945 1 17546164100098389348 17492 54 18188788243770989492 17492 89 18121496852325274970 19591789 44 18338797922114732327 20028762 73 18130504262091559775 20510252 161 18270962341427943736 20739085 24 18191046632397309713 20905425 154 18124877845915875686 21029758 11 18410855481650692017 21197605 99 17833845137708398715 21267235 1 18411145718386982247 21421861 104 17899700051081084139 221490 88 18191592062941247035 22182313 1 18265027258728043268 2334 1 18338799047533671157 23402539 116 18343014506073289070 23558518 356 17467344964805532282 23559900 14 18338507642940777417 2748010 2 18337665416648876429 283562 15 18338800005137318216 2871803 45 18337668620630760095 3178227 256 18335995245944001923 335352 9 18410856569010459365 34934 24 18194398892962706885 350125 39 18410577305467730229 43471831 8 18191303771867378842 474229 33 18411418401697818622 5104073 3 18199179604043494560 5486654 2 18410016545820581302 59755656 215 18339081467213426295 6138700 20 18338237059864154598 6443956 14 18409168818556828157 9709674 26 17765150566510925039 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.99 8.59 3.76 0.66 0.02 1.1 -0.02 -2.71 0.09 0.36 -0.03 0.01 -0.26 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 988.053 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.62 11 -0.2 12 0.05 13 -0.09 14 0.4 15 0.09 16 -0.15 17 -0.24 18 0.66 19 0.48 2 -0.57 20 -0.15 21 0.4 22 0.63 23 0.81 24 0.63 25 0.27 26 0.15 27 0.15 28 0.5 29 0.5 3 -0.65 30 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 3 3 5 22 anion 3 4 6 23 anion 3 7 8 24 anion 5 9 11 13 16 17 rings 6 10 12 14 15 20 21 rings 6 11 12 13 14 18 19 rings 24 0 0 0 0 0 0 0 1 8