8421 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 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 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 9 12 10 13 6 21 22 5 6 14 15 7 8 16 17 9 18 11 19 10 11 20 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 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 -1.7978 -2.822 4.912 2.6738 1.221 3.4996 0.3761 0.7071 -0.9828 -1.4968 -0.6519 -1.9577 -3.6804 3.051 2.8097 3.399 3.1326 0.7716 1.3551 -1.0453 5.0161 5.2637 -0.9962 -2.3907 -2.639 -3.3955 -3.649 -4.7029 1.6983 -0.6938 0.3605 -0.246 -0.3607 0.232 0.7319 -1.5612 0.6243 -0.5761 -1.6687 2.5974 -1.1379 -1.216 0.4422 -0.47 1.2022 1.6705 -2.4192 -2.6064 1.0101 -0.5355 3.0439 2.0809 3.3951 -2.1422 -0.4423 -1.1732 -0.4404 0.5372 0.1951 -0.6642 -0.3475 0.5371 -0.5419 0.1431 -0.246 0.2446 0.4392 0.6553 -0.5116 -1.0152 -1.5094 1.3727 0.8911 -0.9229 0.301 0.8223 -0.5837 -0.1409 0.9282 1.5178 0.3472 -0.8408 -1.3562 -0.1257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020E500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.8232 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18410582755706947061 11401426 45 18335976553977394911 12932764 1 17274810351381030246 13024252 1 12252177472230696487 13140716 1 18047483493024957099 13380535 21 18122921827593624567 14325111 11 18337110069035053686 14577589 140 12324244970515969736 14614273 12 18041555828582084645 14897335 6 18191584147163468181 15219456 202 18201726089947590038 15490181 7 17611468523756849605 16945 1 18335718164133395519 17846911 113 18409445920702605586 200 152 18410001165701028007 20510252 161 18413672400571416672 20525323 117 18409449150623435699 20671657 1 17762062034069449891 21339142 36 18341037601836904021 21501502 16 18265049124479861058 2334 1 17687757446275743359 23402539 116 18339633529408700487 23557571 272 18060426810736561661 2748010 2 18118977892380723751 43471831 8 18187079512528588146 53655031 270 18259983781821666291 6333449 129 18411417276242066956 81228 2 18336562546366841249 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 6.24 2.01 0.8 5.72 1.04 -0.01 0.15 0.28 -1.86 0.34 -0.02 0.04 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 506.996 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 11 23 19 3 21 8 24 14 5 9 17 13 7 15 22 6 20 18 16 10 1 4 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.36 10 0.08 11 -0.15 12 0.28 13 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.36 22 0.36 3 -0.99 4 0.14 5 -0.14 6 0.27 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 5 7 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 1