54678416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 6 6 9 9 10 10 11 11 11 12 12 13 7 22 8 5 8 14 5 7 9 10 7 8 11 12 15 13 16 17 18 19 13 20 21 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 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 -0.7122 -2.7183 -0.4409 0.6328 0.7264 -1.8234 -0.7141 -1.7132 1.8266 1.9668 -3.2378 3.0684 3.1387 -0.3381 1.8115 2.0285 -3.7595 -3.3154 -3.7791 3.9814 4.1041 -1.6212 2.5467 -1.7986 -1.6151 0.5624 -0.8366 0.4067 1.1683 -1.089 1.2989 -1.4844 0.9209 0.6547 -0.7347 -2.6261 2.3859 -2.5695 0.6212 2.007 0.5055 1.2429 -1.2317 2.8775 -0.0396 0.0251 -0.0201 -0.0069 -0.0224 0.0026 -0.0157 0.0068 0.0347 -0.024 0.0224 0.0353 0.0016 -0.0253 0.0601 -0.0392 -0.8929 0.1016 0.8798 0.0616 0.002 -0.0929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342539000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.7404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.396 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411414020746702696 10967382 1 18338517430500883589 11132069 177 18413102853563916392 12032990 46 18338242660031802291 12382932 28 18412544322889269088 12524768 44 18340492170627711047 12897270 3 18411136931042033300 12932764 1 17530958051670003166 13140716 1 18410855464438999283 13380535 21 18339655472296187230 13380535 76 18340484457003681871 13897977 150 18412258449934787725 14325111 11 18410855486082698824 15775835 57 18410018719116178912 16945 1 18266458715582057902 17844478 74 18040446468589108225 193761 8 17185595715630666597 19973954 147 18411139108680136102 20201158 50 18341330002825280566 20588541 1 18341334383686491789 20871998 184 18201721768846538919 21501502 16 18410856585430718342 2334 1 18338799038685000879 23402539 116 18270385088916759725 23402655 69 18269541776968785045 23463225 33 18408887347236267932 23552423 10 18260831531135463646 23559900 14 18342739586303036974 241688 4 18410011061068171193 2748010 2 18411699932334628143 3312278 4 18410295826021420352 5084963 1 18058444305525251416 528886 8 18411695474147999451 53812653 166 18343016718102661872 6333449 129 18412541020064608519 8809292 202 18334582317261760490 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 4.73 2.1 0.6 0.17 0.22 0 -0.25 0.06 -0.57 -0.01 0.03 0.01 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 545.97 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.6 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 19 1 -0.53 10 -0.15 11 0.14 12 -0.15 13 -0.15 14 0.37 15 0.15 16 0.15 2 -0.57 20 0.15 21 0.15 22 0.45 3 -0.55 4 0.03 5 0.12 6 -0.12 7 0.05 8 0.62 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 5 1 1 donor 1 2 acceptor 1 3 donor 6 3 4 5 6 7 8 rings 6 4 5 9 10 12 13 rings 13 0 0 0 0 0 0 0 1 15