11230 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 8 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 6 7 7 8 9 9 9 10 10 10 11 11 11 2 26 3 4 5 9 10 12 6 13 14 8 15 16 7 17 18 8 11 19 20 21 22 23 24 25 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 5 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 0.7166 0.669 2.1114 -0.0742 -0.0717 -1.5221 -2.2298 -1.5652 2.8489 2.8363 -3.7192 2.1167 0.3951 -0.0683 0.1429 0.25 -1.5435 -2.0672 -2.1142 2.8519 3.8961 2.4273 2.7631 3.9029 2.4658 -0.1809 -4.164 -3.9752 -4.1812 -0.0497 0.0036 0.0357 -1.2315 1.2911 -1.2866 0.0432 1.1964 1.2474 -1.2558 0.006 0.1185 -2.1629 -1.2335 1.5548 2.1267 -1.6574 -2.0178 2.1334 1.2629 1.236 2.1908 -1.4875 -1.173 -2.1122 0.0622 1.0062 -0.4447 -0.5877 1.4609 0.031 -0.4767 -0.4948 -0.3716 0.0076 -0.0415 -0.2278 0.0862 -0.1081 0.1347 -1.5716 -0.1605 -1.5925 -1.4144 0.2622 1.04 -0.6019 -0.276 1.181 -0.2382 -0.273 0.9594 -0.3479 -0.6792 1.8146 0.1058 1.099 -0.6607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002BDE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.6319 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 10219947 1 18411423908077545989 10857977 72 18334291011162613145 11062470 55 11023820661101810959 12032990 46 18335991904195733415 12423570 1 13479401803657670482 12897270 3 18409169895991784500 12932764 1 17458057140729607197 14325111 11 18411983550668921957 14993402 34 18410292540645700301 15775835 57 18272936058771740454 16945 1 18334862769835541228 193761 8 17545885288022351957 20201158 50 18202005378427393814 207724 885 18335145297326996687 20871998 184 18128824225435069455 21040471 1 18411694353272304893 21501502 16 18201148966195922910 23235685 24 18413103966139826469 23402539 116 18342446024391647797 23463225 33 18337391547811106374 23552423 10 18260550039084521862 2748010 2 18264485100800336325 369184 2 18410855464449502964 5084963 1 18271803475953839963 528886 8 18411980307804985670 7364860 26 18343021091001555878 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 4.81 1.49 0.81 1.08 0.02 0.17 -0.03 0.08 -0.38 -0.14 -0.13 0.01 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 436.361 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 11 0.14 19 0.15 2 0.28 26 0.4 5 0.14 6 0.14 7 -0.28 8 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 donor 3 3 9 10 hydrophobe 6 2 4 5 6 7 8 rings 11 1 0 1 0 0 0 0 1 1