10690 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 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 8 20 9 21 10 22 11 23 12 24 13 25 13 9 10 14 11 15 12 16 13 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 1 9 10 14 1 1 9 2 8 11 15 1 1 10 3 8 12 16 1 1 11 4 13 9 17 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 1.5938 -1.162 3.116 -1.4072 3.0744 -2.4828 -3.6499 0.9727 -0.388 1.8996 -1.2197 2.2315 -2.5784 0.8136 -0.245 1.4482 -0.6954 2.7638 1.3309 2.3944 -0.6354 3.6191 -1.8178 2.6156 -3.3649 1.814 1.6756 0.4587 0.519 -2.1516 -1.4784 -0.304 1.0546 0.5432 -0.0924 -0.2558 -1.1138 -0.6692 1.7567 -0.0476 -0.6145 -1.1719 -0.634 -1.5857 2.2197 2.1699 0.8151 -0.0565 -2.5785 -1.7305 -1.0018 -0.9001 0.9957 1.704 -0.1192 -1.0909 0.4608 0.0305 -0.4935 0.4916 0.5278 -0.5998 -0.0051 0.8579 -1.405 1.3414 0.8199 -1.4275 -1.0014 -0.6286 -1.5515 0.2441 2.3719 0.6243 -1.4381 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000029C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.4736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.069 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 17385720279644786829 11769659 78 18201994430539892847 12932764 1 17916596469608762849 14390081 3 9295288343770003287 16945 1 18339922748111049853 18186145 218 16877939456150214765 20201158 50 18040992972848989706 20361792 2 18187650167499844142 20645477 70 18115584984634824031 20711985 344 17460313248585667420 20871998 22 18334013874013096608 21028194 46 10447933870942311403 230 275 8718548268421523982 23552423 10 18409733997091529511 2748010 2 18264194821393610014 369184 2 17418372489207747425 5084963 1 18341616996813744162 81228 2 17896034343369985284 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 226.45 5.07 1.72 1.13 0.64 0.17 0.18 2.18 0.47 -0.91 -0.58 0.18 -0.2 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 435.05 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 137.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 11 4 26 27 24 15 12 21 6 28 20 23 13 14 10 16 22 2 5 17 9 3 7 18 8 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.68 10 0.28 11 0.34 12 0.28 13 0.66 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 25 0.5 3 -0.68 4 -0.68 5 -0.68 6 -0.65 7 -0.57 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 6 7 13 anion 13 4 4 0 0 0 0 0 1 1