5353472 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 1 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 19 19 19 5 26 6 18 19 18 9 11 10 13 8 17 18 10 12 14 13 17 15 20 21 16 22 16 23 24 25 27 28 29 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 11 5 13 17 25 7 2 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 1.1158 1.4711 -5.6128 -4.3905 1.221 1.4101 -2.2928 -3.3849 2.5005 2.6148 0.0686 3.6796 0.2447 3.8686 4.9312 5.0249 -1.2041 -4.4464 -6.8194 3.6419 -0.6376 3.9659 5.8339 6.0002 -1.3975 1.1211 -6.8745 -7.6652 -6.8705 -2.6666 2.8209 -0.5622 1.3778 -1.2779 1.5479 -0.1231 -0.724 -0.6694 0.7331 -0.5195 -1.4308 0.9487 1.356 -0.8106 0.5789 -0.9403 0.1522 0.2089 -2.5173 1.6081 2.4378 -1.4146 1.057 -2.0118 -2.8707 0.8539 -0.4835 0.8021 0.0041 0.024 0.0061 -0.0468 0.0078 0.0172 0.0024 0.0165 -0.0024 0.002 0.0199 -0.0171 0.0251 -0.0079 -0.0267 -0.022 0.0284 -0.0117 -0.0188 -0.0212 0.0378 -0.0046 -0.038 -0.0296 0.0323 0.9553 0.8633 -0.0007 -0.9368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B00000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.8752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18410575093485141635 10411042 1 18050286960726022506 10688039 33 17967532341876704485 11471102 20 18410573993746666990 11578080 2 13697311840377810076 12107183 9 17620760483944218891 12236239 1 17846780711060367351 13167372 99 18272093743377816177 13533116 47 13973698186922270804 13862211 1 18410291372446627306 14170010 4 18410292532024396225 14341114 176 18408328795941255025 14464042 87 17988932149767916713 15048467 5 17530971319409472004 15196674 1 18410575046246107365 1601671 61 18410573968261927228 17834072 33 18272086115209715735 200 152 18131068225635188921 20645477 70 18341614776421569582 21267235 1 18339930324945166830 21279426 13 18264767645118343788 212847 35 18334579061560291196 21452121 103 18271232911746369208 21709351 56 18339916108629674447 221357 26 18410006624863190237 22289505 5 18337102367826564741 23402539 116 18130782369338201343 23402655 69 18343300374885699079 23559900 14 18337386141206676297 29717793 49 17632582629938417245 335352 9 18410857681512613966 34797466 226 16056882463570363064 34934 24 18339637958305777466 351380 180 18409448107384239177 3545911 37 18409730669108917051 4072396 5 18335972108918332858 4073 2 18040722510617150595 4214541 1 18410856564667960385 42630746 31 18342459227216366374 4340502 62 16443342092246242378 495365 180 17417521532107066728 5104073 3 18410292553288217531 59755656 215 18261390023308548711 602551 16 16009327516316835251 8272917 22 18341616996766615894 9981440 41 17333077028448685648 9999458 23 18113617923793243854 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 347.61 13.16 1.99 0.58 20.26 0.29 0 0.69 0.17 -1.62 -0.01 -0.06 0 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 741.399 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 191.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.38 10 -0.03 11 0.11 12 -0.15 13 -0.07 14 -0.15 15 -0.15 16 -0.15 17 0.02 18 0.93 19 0.28 2 -0.63 20 0.15 21 0.06 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 3 -0.43 4 -0.57 5 -0.22 6 0.66 7 -0.17 8 -0.21 9 0.1 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 6 1 1 anion 1 2 anion 1 4 acceptor 1 8 donor 6 5 6 9 10 11 13 rings 6 9 10 12 14 15 16 rings 19 0 0 0 1 1 0 0 1 1