6854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 4 5 14 3 4 6 5 7 8 9 10 15 11 16 12 17 13 18 12 19 13 20 21 22 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 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 21 22 0 -0.7155 0.7156 -1.132 1.132 -1.6969 1.6968 -2.4814 2.4814 -3.0504 3.0504 -3.4347 3.4346 -0.0001 -1.413 1.413 -2.7814 2.7814 -3.8088 3.8088 -4.4913 4.4913 1.6351 -0.4768 -0.4768 0.8546 0.8547 -1.4903 -1.4904 1.2258 1.2258 -1.1348 -1.1348 0.2039 0.204 2.6458 -2.5389 -2.539 2.2684 2.2683 -1.9132 -1.9132 0.4591 0.4591 0.0004 0.0003 0.0004 0.0001 0.0003 0.0002 0.0003 -0.0002 0 -0.0003 -0.0003 -0.0005 -0.0007 0.0004 0.0003 0.0004 -0.0003 -0.0002 -0.0004 -0.0006 -0.0008 -0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AC600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.2378 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410569587105394753 10967382 1 18410575114743765190 11132069 177 18411411817501988736 11471102 20 18410569582852196933 11769659 78 18410849962570237286 12032990 46 18410580582221432163 12491281 212 18341063920995534881 13296908 3 18410577283691882051 13380535 76 18410854364911936551 14144814 61 18411419501061344195 14325111 11 18410573989446613313 15196674 1 18410575088958156647 15219456 202 18411698785551953728 15442244 35 18195246616016116298 15536298 74 18343302570099153898 16945 1 18410856559639919492 17844478 74 17967821535209754165 18186145 218 17894347761199225286 193761 8 17329710916570234401 200 152 18060126666143559967 20201158 50 18410573976561802386 20645477 70 18411976927998501151 20871998 184 18202004356467829015 21267235 1 18410865355733247011 21501502 16 18410856563934782852 21501925 9 18337942454960930002 2334 1 18410574015226791202 23402655 69 18341320112132848245 23463225 33 18409166601904829622 23552423 10 18261113005938062022 23559900 14 18269551655430436546 2748010 2 18410855464428429998 3312278 4 18411422825307970051 5104073 3 18410855464423130098 528886 8 18411414020783372746 53812653 166 18272082846634167096 57096353 35 18338236097289762334 69090 78 18342170060216758255 7364860 26 18270119148984737280 8809292 202 18260834820885649595 9709674 26 18411704300316985294 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.55 5.62 1.71 0.61 0 0.05 0 0.49 0 0 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 596.957 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 0.03 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.27 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 5 1 2 3 4 5 rings 6 2 4 6 8 10 12 rings 6 3 5 7 9 11 13 rings 13 0 0 0 0 0 0 0 1 1