68067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 5 19 20 6 21 22 4 5 6 7 8 9 10 11 13 12 14 11 15 12 16 17 18 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 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 1.3313 -1.3308 0 -0.0001 1.2251 -1.2249 1.2248 -1.2253 2.4327 -2.4326 2.4326 -2.4328 1.2487 -1.2494 3.3849 -3.3846 3.3729 -3.3733 0.6811 2.2542 -2.2536 -0.6804 -2.3392 -2.3394 -0.2397 1.1755 -0.9265 -0.9266 1.8623 1.8622 -0.2278 -0.2282 1.1639 1.1635 2.9501 2.95 -0.7531 -0.7536 1.7075 1.7068 -2.854 -2.7447 -2.7452 -2.8541 0 0.0001 0 0 0 0 0 0 0 0 0 0 0.0001 0.0001 0.0006 -0.0006 0.0001 -0.0002 0.5809 -0.1041 0.1039 -0.5808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000109E300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.1986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.489 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410856555418785733 11206711 2 18193559105985195484 12423570 1 12533697584810578234 12524768 44 18409168770726151039 13380535 76 18410848867353505346 16945 1 18410575088958267076 193761 8 18410573989446652294 21040471 1 18410573963782382532 21501502 16 18410572894240359429 2334 1 17978229692250053380 23463225 33 18334570210138914376 23552423 10 18335141994280985260 23559900 14 18271255946098881508 241688 4 15961179468107508313 2748010 2 18050567635972782469 2897 32 18409449158991772316 5084963 1 18202846551850751369 5255222 1 18410852165888693989 528886 8 18339356495348864008 63268167 104 18267305326640234585 66348 1 18410857616207032173 7364860 26 18271241604411853706 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.99 3.41 2.43 0.6 0 0.73 0 -0.42 0 0 0 0 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 523.051 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.6 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 20 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.9 20 0.4 21 0.4 22 0.4 5 0.1 6 0.1 7 -0.15 8 -0.15 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 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 6 3 4 5 7 9 11 rings 6 3 4 6 8 10 12 rings 12 0 0 0 0 0 0 0 1 1