3773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 20 9 7 8 19 5 6 9 10 7 11 12 8 13 14 15 16 17 18 1 1 2 1 1 1 1 1 1 1 1 1 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 2.3796 1.5901 -2.2089 0.4086 -0.5603 -0.3337 -1.496 -1.2788 1.4995 0.902 -1.1665 -0.0184 0.3585 -0.9236 -0.9507 -2.2325 -1.8554 -0.7087 -2.8213 3.1005 0.845 -1.2021 0.0951 0.1001 -1.08 1.3889 -1.1637 1.2013 -0.1845 0.2182 -0.9622 -2.0271 2.2108 1.7054 -1.4466 -1.955 2.1216 1.0356 0.0012 0.6781 -0.1635 -0.7814 -0.4403 0.8828 0.9809 0.5231 -0.2261 -0.6647 -0.1108 1.8562 1.8891 1.0909 0.3078 1.3938 -1.1334 -0.0462 -0.8093 -1.5869 -1.2501 -0.8074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EBD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.6714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 14666959655474559443 12897270 3 18342177799436537412 137420 1 14181735987143955250 16714656 1 18334856121521423041 16945 1 18340484559966715913 18185500 45 17254825378609894499 20653085 51 17240776042447561116 21040471 1 18118665656990488393 23552423 10 18335700477463364762 24536 1 18200592488821318720 29004967 10 17775280599055147234 369184 2 16805602620175886472 5084963 1 14706925124916992857 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 168.5 2.57 1.5 0.96 0.58 0.08 0.11 0.07 -0.69 -0.26 -0.01 -0.01 -0.09 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 332.536 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 14 8 11 15 16 5 4 10 2 9 12 3 13 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.65 19 0.36 2 -0.57 20 0.5 3 -0.9 4 0.06 7 0.27 8 0.27 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 9 anion 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 1