53860027 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 14 14 14 15 10 29 5 5 12 27 28 13 7 8 16 17 9 18 19 10 11 14 20 21 12 13 22 15 15 23 24 25 26 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 21 22 23 24 25 26 27 28 29 1.2583 -2.593 -3.9825 -1.2935 -2.8411 1.8788 2.8348 0.505 4.2142 0.2531 -0.5204 -1.0239 -1.7976 5.1572 -2.0493 2.2749 1.8129 2.9374 2.4206 4.6464 4.122 -0.3025 4.7687 6.1375 5.2966 -3.0373 -2.229 -0.5604 0.895 -2.3054 2.6484 1.0561 -3.1538 1.4432 0.4147 0.494 -0.0444 0.9944 -1.3894 0.894 -1.7959 0.4875 1.1139 -0.8574 -0.2668 1.396 -0.4881 1.1697 0.3077 1.974 1.9382 1.8204 1.4722 0.1447 -1.1969 -3.4195 -3.8441 -3.2036 -0.3505 -0.1305 0.4635 0.4283 0.1148 -0.9252 0.267 -0.5084 -0.1614 -0.2374 -0.3927 0.1491 -0.0064 1.0251 0.2647 -1.6889 -1.4126 0.7441 1.0265 -0.8985 -0.6449 -0.6049 1.7656 0.6955 1.5145 0.5685 0.7092 0.4892 -0.3251 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0335D6BB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.7086 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18408044022065963060 11357001 24 18189619525779468235 11680986 33 18263940859666765058 122479 349 18272930561752041956 12251169 10 18187365449960150460 12500047 106 18411694405207655296 13140716 1 17977395154746243179 13296909 8 18338514274000608060 13380535 76 18410857650683062087 14178000 22 18336538344020497525 14178342 30 18261392291046252906 14420673 8 18263919944294547858 14897335 6 18411418384375193495 15042514 8 18263370363672069715 15219456 202 18201449073115258174 16945 1 18264506129129054927 1741750 31 18342178864683307344 19422 9 17896034520233082408 20510252 161 18342746246705374664 20645477 56 18411704304965081520 20871998 184 18126574641676789846 212916 134 18270945904640641816 21524375 3 18341892969895098733 21650355 55 17977380860952916962 23402539 116 18268984457459045303 23500284 214 18272938219267202880 23557571 272 18128555918869864140 23559900 14 18270977790973667700 23598291 2 17750520757619705748 257057 1 17474950307988590855 2748010 2 18191044325756739447 305870 269 18263081011487376505 3071541 12 17907583519065738887 3071541 236 18261111919512062539 5104073 3 18119541946879368521 53812653 166 18343023280701920185 5706482 22 18409443708673083306 58807428 26 18260548887875161274 6992083 37 17895193354666404364 7097593 13 18114448012549679888 7364860 26 18053386491818535295 81228 2 18194417799192602547 84936 182 17983855579775358456 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 281.12 7.13 2.64 0.8 8.66 1.19 0 -4.64 -2.21 -2.47 -0.18 0.46 -0.04 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 576.859 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 2 11 8 3 9 6 7 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 0.08 11 -0.15 12 0.1 13 0.13 15 -0.15 2 -0.52 22 0.15 26 0.15 27 0.4 28 0.4 29 0.45 3 -0.52 4 -0.9 5 0.91 6 0.14 8 -0.14 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 8 1 1 donor 1 14 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 6 8 10 11 12 13 15 rings 15 0 0 0 0 0 0 0 1 5