118004 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 29 30 7 6 6 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 6 25 3 7 14 4 15 16 5 17 18 6 19 20 21 22 8 23 24 9 10 11 26 12 27 13 28 13 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 3 7 14 3 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 29 30 2.3441 1.1784 1.5213 2.7213 3.8952 3.4782 0.0276 -1.3026 -1.8157 -2.0022 -3.0497 -3.2361 -3.7599 0.8879 1.743 0.6788 3.0125 2.4445 4.7099 4.2832 3.2295 4.3235 0.1627 0.002 2.098 -1.2785 -1.6028 -3.4588 -3.7888 -4.7207 1.2189 0.3836 -1.1056 -1.4822 -0.5497 0.9144 0.7604 0.3523 -0.9054 1.2383 -1.2837 0.8598 -0.4012 0.5848 -1.3471 -1.7344 -2.5207 -1.4158 -0.7603 -0.7432 1.1578 1.5508 0.3292 1.8477 2.2032 -1.5985 2.222 -2.2646 1.5468 -0.6957 -0.4163 -0.1014 -0.2449 0.6197 0.3412 0.4566 -1.0326 -0.4622 -0.7517 0.3469 -0.2227 0.8761 0.5913 0.9393 -1.2927 0.0592 0.4274 1.6791 1.043 -0.667 1.4969 0.1729 -2.0337 -1.1932 -0.3128 -1.3928 0.5775 -0.4464 1.5102 1.0029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001CCF400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.4195 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10799339 124 18412546470404520113 11132069 177 18411692197293667802 12251169 10 18413108346589678511 12382932 28 18272933782518181819 12932764 1 18260829259145191548 13296908 3 17530959159650200972 13693222 15 18259982669377449392 13705890 14 14057000495199317946 13764800 53 16558762195515982523 14144814 61 18413670201315889773 14445660 50 18343024384619168129 15375462 189 18188206499135574402 15501101 241 18187362138661574332 15775835 57 18202285822400586435 19050596 39 18412262848028512000 19422 9 18411703200889188302 200 152 18270386278986567823 20279233 1 16732978738989628051 20281407 28 17603585201189178462 20281475 54 18186522081602477302 20361792 2 16805326591191203815 20442098 301 18342171159311823494 20528008 55 18342450448397781941 20645464 45 16630811006361575183 20645477 70 18188474801068078871 20671657 53 14634588268063700254 20711985 344 16082194208878529797 20871999 31 7997675456135422105 21501925 9 18334010609653322397 22445834 79 18409448063922960779 22485316 2 17822006488955878723 2255824 54 18187090589501828308 231179 274 13901906678977341978 23463225 33 18409730655474909596 25 1 11959739278075190268 26918003 58 18113615711848117691 3248919 1 17917988347838784277 42 15 18409451370926251595 57812782 119 13767924632843827002 581208 293 18113616815675766000 81228 2 16371554870051383277 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.55 7.31 1.51 0.93 1.25 0.15 0.03 0.7 -2.04 0.15 -0.04 -0.22 -0.05 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 541.132 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 12 8 15 10 6 9 13 14 16 3 4 11 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 0.27 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 6 0.27 7 0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 6 1 2 3 4 5 6 rings 6 8 9 10 11 12 13 rings 13 1 0 1 0 0 0 0 1 1