61145821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 8 10 11 22 11 8 9 18 6 7 8 12 7 13 14 15 16 17 10 11 19 20 21 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 4 5 17 3 1 9 4 10 11 19 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 -0.6456 3.5745 2.4256 0.06 -2.2974 -3.127 -3.6726 -1.1063 1.235 1.1099 2.444 -2.1564 -3.5426 -2.8599 -3.7738 -4.4536 -1.323 0.0103 1.2876 1.3758 1.7251 4.3807 1.9608 0.1623 -1.6365 -0.5863 -0.2063 -1.3161 0.081 0.2854 0.2398 1.5479 -0.5319 -0.2091 -2.0436 -1.7183 0.6139 0.2927 0.3343 -1.3944 0.4067 1.4404 2.34 -0.3277 0.1926 -0.298 0.5019 -0.1217 0.4288 -0.1472 -0.0986 -0.3303 -0.4379 0.3307 -0.0204 1.5044 0.5393 -1.1167 -1.036 0.6215 -1.4049 -0.7408 -1.5221 1.3878 -0.1061 -0.0295 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A502DD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.2802 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18411420600958178329 10219947 1 17846784013494494886 10857977 72 18273206487060982329 11062470 55 17894351081356443271 11769659 78 18260823761407866826 12032990 46 18341901804627132270 12932764 1 18339929315595930991 14128692 85 18410298033571475893 14144814 61 18342178856019604091 14252887 29 18059307525153435166 14325111 11 18411138082209319645 14993402 34 18130790083157500255 15375462 189 18335423473663615187 161256 15 18341044202932891696 18186145 218 12251904780388363678 20201158 50 18333450954008635875 20281407 28 18410012130493889633 20645477 70 18342456002001778479 20711985 365 18120933897801767631 20871998 22 18201450137818650702 21028194 46 8862940576218834191 21501925 9 18270672181763219963 22485316 2 18409444791189419279 23552423 10 18263928915684091573 3312278 4 18335707143373680723 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 213.5 5.62 1.69 0.69 0.84 0.5 -0.01 -2.09 0.13 -0.17 -0.21 0 0.01 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 419.978 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 129.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 11 12 10 5 13 2 4 8 7 9 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.46 10 0.23 11 0.66 12 0.1 13 0.1 14 0.1 15 0.1 16 0.1 18 0.36 2 -0.65 22 0.5 3 -0.57 4 -0.9 5 -0.19 6 -0.2 7 -0.2 8 0.6 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 11 anion 5 1 4 8 9 10 rings 11 2 1 1 0 0 0 0 1 1