260645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 3 -1 6 1 1 2 2 3 4 5 5 6 7 7 7 8 9 10 11 12 13 13 14 14 15 11 9 20 6 6 8 15 10 8 11 13 9 10 12 12 16 14 17 15 18 19 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 2 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 0.8471 -1.0593 -3.6688 -3.3066 1.636 -2.8904 1.2604 0.7926 -0.5836 -1.4874 0.3514 -1.0198 2.6456 3.517 2.9657 -1.7039 3.081 4.5909 3.5978 -0.3011 -3.3362 2.2234 -0.8743 1.2908 1.7781 0.1084 -0.6023 0.7284 0.9389 -0.1264 -1.6741 -1.4347 -0.8148 0.2648 1.53 -2.2803 -1.8099 0.1193 2.412 2.833 -0.0003 -0.0004 -0.0015 0.0006 -0.0002 -0.0002 0.0001 0.0001 0.0005 0.001 0.0003 0.0007 0 -0.0002 -0.0004 0.0007 0.0002 -0.0003 -0.0006 -0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003FA2500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.5176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409727369899222765 10967382 1 18410856589804969318 10980938 120 18410012108955886043 11132069 177 18341887506791676240 11471102 20 18410286974225750677 13140716 1 18410575131923647818 13380535 76 18409728490890929306 13897977 150 18409727327117971629 14251717 144 18411695504450361719 14325111 11 18410856585446743969 15196674 1 18410855464476019524 15309172 13 18411427231965566850 15442244 35 17764309444616358857 15775835 57 18412267254675656372 16945 1 18338798905504117414 17990270 104 18049440348870864906 18186145 218 18342745104318108572 193761 8 17906171741867048384 20510252 161 18272653467220103968 20645476 183 17896898744593353254 20645477 70 18337665326834261151 21501502 16 18122344575441273089 2334 1 18194683902143607722 23402539 116 18270952540048446886 23402655 69 18268696244084894229 23419403 2 15810504804050460544 23463225 33 18335135354583292538 23552423 10 18266180526234353143 23559900 14 18198913703083026388 25 1 18336263453170447383 2748010 2 18265902538786963054 335352 9 18266458693996452055 43471831 8 18408601439938191226 528886 8 18411414055169419938 53812653 166 18341609291726889264 54173680 148 17977103779796412794 7364860 26 18196652891377829966 81228 2 17618208950704892002 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.99 5.02 2.72 0.59 1.63 1.68 0 -1.49 0 -0.52 0 -0.07 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 617.637 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 154.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 0.13 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.16 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.45 3 -0.52 4 -0.52 5 -0.62 6 0.91 8 0.31 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 donor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 6 5 7 8 13 14 15 rings 6 7 8 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 4