54713837 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 13 14 14 14 15 8 24 12 25 10 6 10 14 13 22 23 7 9 8 11 12 13 16 12 15 17 15 18 19 20 21 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 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 -1.2398 -3.4286 -2.9445 -0.628 4.2222 0.4994 0.2841 -1.0901 1.8204 -1.9434 1.3868 -2.1353 2.9055 -0.3978 2.6892 2.0277 1.2506 0.157 0.1569 -1.34 3.5241 5.0089 4.3808 -2.1931 -4.0272 -2.7213 -0.9992 1.6826 1.4348 0.6608 0.5493 -0.8405 -1.3496 1.0321 0.9639 -1.7129 -0.5144 0.1543 2.8775 -1.2172 2.0992 -2.7918 3.1586 3.1587 3.4329 -1.9132 0.0253 1.6596 -2.9168 -0.2323 -0.0004 -0.001 0.0018 -0.0005 -0.0003 -0.0004 0.0002 -0.0001 -0.0006 0.0005 0.0009 -0.0004 0 -0.0005 0.0009 -0.0012 0.0015 -0.9011 0.9001 -0.0007 0.0014 0.0001 -0.0009 -0.0008 -0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DDED00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.6965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412540990364048704 10967382 1 18410855511699450342 11132069 177 18412539890852356112 12382932 28 18411700958900461728 13140716 1 17906457980120817763 13380535 76 18340483374761626534 13897977 150 18339638928187839989 14325111 11 18410856521143456384 15196674 1 18410575054619445830 15442244 35 18121215381748526450 15775835 57 18339084787217533128 16945 1 18338516472802421287 193761 8 17546165663213147588 19868273 325 18409729603297755156 20510252 161 18343585113958570065 20588541 1 18341334469607073122 20871998 184 18272934929316836559 21029758 11 18270674376660644457 21267235 1 18410020952383440066 21501502 16 18339077086488877418 22802520 49 17985845738902914910 2334 1 18410573968235378019 23402539 116 18343010129760051375 23402655 69 18269541759746815277 23463225 33 18407759231353153868 23557571 272 18272663367541201068 23559900 14 18343585128009191836 2748010 2 18338801117670659887 3312278 4 18410577279555079472 353137 74 18335696113829001842 5104073 3 18410855430438048522 528886 8 18339355275572838225 53812653 166 18342736303935445992 6333449 129 18411697677497955092 7364860 26 17908986852295707665 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 281.12 5 2.61 0.59 1.95 0.37 0 0.2 0 -1.03 0 0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 611.922 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153.5 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 0.62 11 -0.15 12 0.09 13 0.1 14 0.3 15 -0.15 16 0.15 17 0.15 2 -0.53 21 0.15 22 0.4 23 0.4 24 0.45 25 0.45 3 -0.57 4 -0.48 5 -0.9 6 0.12 7 0.03 8 0.05 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 6 4 6 7 8 10 12 rings 6 6 7 9 11 13 15 rings 15 0 0 0 0 0 0 0 1 30