111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 17 8 9 6 9 14 9 15 16 7 10 11 8 12 13 1 1 2 2 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 -2.5846 -2.2445 2.4124 0.8679 2.6443 0.0182 -1.1003 -2.0178 2.0044 -0.393 0.6245 -0.6611 -1.7116 0.6205 2.2923 3.4887 -3.1836 -0.34 -0.8352 0.8664 -0.1528 -1.3476 0.9862 1.0741 -0.1292 -0.1219 0.8897 1.8977 1.1574 1.964 -1.0298 -2.152 -1.4788 -1.1169 -1.3102 0.8795 -0.7147 0.6959 -0.1538 0.9168 -0.1134 -0.093 -0.1072 1.9273 0.8826 -1.1148 0.0694 1.1441 0.3542 -0.7005 -1.3045 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000006F00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.7789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 15123503713871820805 12897270 3 17822009808886405772 12932764 1 17846784009273568976 14390081 3 15140954063100928709 15310529 11 18410580590858761676 20651381 17 12396572004958372193 20653085 51 15864357908616078229 21040471 1 13479136787132995992 23552423 10 18335986350555015506 29004967 10 18202283627804277584 3248919 1 18334009493035814968 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 157.65 4.18 1.17 1 0.61 0.05 -0.05 -1.4 -0.82 0.23 0.05 -0.37 -0.02 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 296.379 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 9 3 12 10 8 13 1 5 6 14 11 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.65 14 0.37 15 0.37 16 0.37 17 0.5 2 -0.57 3 -0.57 4 -0.73 5 -0.8 6 0.3 7 0.06 8 0.66 9 0.69 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 1 2 8 anion 9 0 0 0 0 0 0 0 1 3