15965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 9 10 11 9 11 12 13 16 13 10 12 8 14 15 9 11 10 13 12 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -1.3908 3.5281 2.0001 -2.7725 -3.1333 -0.1815 1.6163 1.013 -0.3726 -0.9156 1.8019 1.1616 -2.3546 2.6243 1.0376 -3.7418 -2.4385 -0.1317 2.7153 1.2146 0.0323 1.3644 -2.439 -1.1595 -1.0428 0.2303 -0.0158 1.2114 0.4591 -2.5205 -3.2675 1.3645 -0.0933 -0.0093 0.1369 -0.9987 0.9088 0.0837 -0.1105 -0.0452 -0.0315 0.0332 0.0055 0.0683 0.0522 -0.1208 -0.1476 -0.9783 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003E5D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.2344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.582 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18411139164319642724 10967382 1 18411419475502575818 11132069 177 18411127035854160314 11206711 2 18266462203122110366 11471102 20 18266456495569535493 12423570 1 14600002438528181566 13140716 1 18339923843602017312 13380535 21 18194976368084164088 13380535 76 18411695487112529190 14614273 12 18047739683803249357 14911166 2 18412263913380959036 16945 1 18411980243501840976 193761 8 18123188167358837066 20588541 1 18410296874188697310 21501502 16 18195810901698981328 2334 1 18051410965944768688 23402655 69 18123170335240687413 23526114 1 18266739271673468956 23552423 10 18191864737403153078 23559900 14 18271816739994596308 241688 4 17763468313941772488 25 1 17901093123808327181 2748010 2 18195246843712679932 5084963 1 17986115338384670674 5255222 1 18408884052975298453 528886 8 18412539916574602642 53812653 166 18341894099793290034 63268167 104 18340767022806880395 81228 2 17257933126787909688 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 251.44 4.43 2.67 0.71 0.06 0.46 0.01 -0.99 -0.15 0.58 0.14 -0.27 -0.11 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 505.562 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 0.4 11 0.18 12 0.49 13 0.63 14 0.4 15 0.4 16 0.5 2 -0.18 3 -0.18 4 -0.65 5 -0.57 6 -0.62 7 -0.9 8 0.1 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 4 5 13 anion 6 6 8 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 2