646343 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 16 8 8 7 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 3 -1 4 1 1 1 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 11 11 12 13 14 14 14 15 15 16 16 17 13 17 4 5 9 11 10 12 7 8 18 19 9 20 21 10 22 23 10 12 13 14 15 24 25 26 16 27 17 28 29 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 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 2.8532 0.243 -2.0537 -0.2638 -1.4175 -3.9584 -2.6612 -3.6893 -1.6929 -2.1949 0.5974 -0.0099 2.0101 0.7957 2.8661 4.2206 4.3554 -4.2231 -4.8013 -2.7006 -2.4638 -4.1513 -4.0873 1.8779 0.5773 0.5505 2.5392 5.0536 5.2641 -0.2157 -2.2773 2.726 -1.1005 1.4518 -1.2589 -2.0222 0.2367 -0.9142 0.3159 0.1166 1.3358 -0.0756 2.6254 -0.1733 -0.3644 -0.4063 -1.3974 -1.632 -2.4923 -2.7837 0.8512 0.5342 2.4753 3.1937 3.2428 -0.1109 -0.4659 -0.5396 1.4404 -0.0979 -0.0081 -0.0636 -0.0134 0.2372 -0.0709 -0.0316 -0.0478 -0.0241 -0.0413 -0.0184 -0.0476 0.0041 -1.1283 -0.7294 0.6408 1.2939 -0.3542 -1.0584 0.6888 0.7473 -1.0078 -0.0201 0.9149 -0.8671 -2.159 -1.4128 1.2107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DCC700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.4796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18333446556226024643 10130415 120 18261392286313156434 10493431 412 18126576609109746425 10967382 1 18050568744306485845 10989021 7 18339361988717757829 11132069 177 18413388730660630643 11680986 33 17975981178186557129 12032990 46 18412831308330242718 12236239 1 17748826302768941722 12553582 1 18408601491630630091 13140716 1 18339083816971500033 13221675 6 18409450288721320811 13538477 17 18040998483650914874 13862211 1 18410852192207279887 14115302 16 17676493898863311406 14614273 12 18116429250307956853 14911166 2 18409724063269796653 15196674 1 18338517542291521509 15209294 21 17774452564258378481 15375462 189 18040995150360427322 15536298 74 18270119165884869256 15848700 24 18271801362735036966 16752209 62 18335692823884169955 16945 1 18410854348137807557 17804303 29 18412826906168008521 19049666 15 17702106863676973654 19141452 34 17846782948828441551 19422 9 17968095283645833586 200 152 16298381349505476034 20028762 73 17985270926704529159 20510252 161 18272089366299615928 20871999 31 18339375097342911596 20905425 154 18125724495855630718 21029758 27 18260838128178980037 21267235 1 18337681900912706531 21501502 16 18053383489799685271 22802520 49 17843412786590479510 2297311 6 18342470222828107190 2334 1 18050566545520496669 23366157 5 17826228776953024100 23402539 116 18341886403201573566 23463225 33 18334010558367208258 23532345 42 18341324582961493160 23557571 272 18272940393132506292 23559900 14 18199470961935021190 2748010 2 18194394722449125365 335352 9 18410856543056195173 43471831 8 18262796263962630938 465052 167 18189345726447710491 474 4 17024884890562742572 5104073 3 18339645641100268816 5902787 121 18336824307280094058 69090 78 17417805166761776486 7364860 26 18054791951357924336 77492 1 17676489415449892504 81228 2 18268727038108836688 8809292 202 18261115226758245451 8863177 126 17535482740347258795 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332 7.31 2.29 0.9 2.01 1.22 0.11 -2.41 0.23 -1.48 -0.03 0.9 -0.1 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 705.626 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 188.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 10 -0.17 11 0.01 12 -0.17 13 -0.01 14 0.14 15 -0.15 16 -0.15 17 -0.11 2 -0.63 27 0.15 28 0.15 29 0.15 3 -0.86 4 0.71 5 -0.07 7 0.14 8 0.14 9 -0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 anion 5 1 13 15 16 17 rings 5 6 7 8 9 10 rings 6 4 5 9 10 11 12 rings 17 0 0 0 0 0 0 0 1 1