25181242 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 16 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 5 7 14 18 8 8 9 7 8 10 11 12 13 14 19 15 20 16 21 17 22 15 23 18 24 18 25 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 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 23 24 25 0.3777 5.4103 -5.8979 0.2556 -0.4002 1.9017 1.9766 0.5134 -1.7837 3.045 3.2058 -2.3887 -2.5685 4.2865 4.3665 -3.7785 -3.9583 -4.5633 2.9882 3.2777 -1.8193 -2.1422 5.3398 -4.2509 -4.5701 -1.8024 1.1704 0.2009 1.9797 -0.2644 0.2983 -1.0761 0.7949 -0.1471 1.0796 -1.7119 1.0233 -1.1997 0.4471 -0.9408 1.1413 -1.0818 0.0887 2.1537 -2.7858 1.8504 -2.1192 -1.4194 2.0487 -1.8987 0.2341 -0.1579 -0.0173 -0.2616 0.0333 -0.0414 0.1387 -0.1062 0.0206 -0.1448 0.2214 0.4784 -0.4505 -0.0625 0.1196 0.4653 -0.4635 -0.0057 -0.2857 0.3622 0.8901 -0.8405 0.182 0.83 -0.835 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01803C3A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.1397 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.359 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16702300148609105219 10616163 171 18270963552239852359 11401426 45 18410290328336667849 11471102 20 18335420162549550854 11806522 49 18410571824941338767 12107183 9 17692816982211585427 12236239 1 18272370863025222411 13167823 11 18341892987122739415 13760787 19 18272087218610291350 14528608 73 18412266177076715244 15196674 1 18410575050308634811 15242433 33 18412262839433529863 15536298 74 18342458123504508750 17834072 33 18342736329657516975 1813 80 17386012736541618116 18186145 218 17967530155859312262 18522853 276 18413671305454891753 200 152 18272366486595940095 20279233 1 16370729222786424763 20645477 70 18338516339827695022 21267235 1 18411708655487403499 21421861 104 17825947022650134202 221490 88 18191310583590467339 23402539 116 18272082829142951102 23402655 69 18413387631143702222 23557571 272 14907912556635580305 23559900 14 18129936896631572384 26918003 58 17894351081224542267 2871803 45 18261390009911937206 29717793 49 17988360373360906567 300161 21 18412256246558289285 33824 294 18261392222237144626 34797466 226 16917073303839135192 34934 24 18410569600000677295 3545911 37 18411139147271531715 4214541 1 18412544275998192873 4340502 62 16443063906919061882 474 4 18114185275987955476 4990 188 17989215828320942518 5104073 3 18411138013178685435 537710 114 18410577292645722588 542803 24 17203612575314528523 602551 16 15913032274770845214 69090 78 18411980264839819730 77779 3 18412826867334006643 9709674 26 18412833485921321118 9981440 41 17401762424661506609 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.88 10.79 1.75 0.67 2.84 0.14 0.01 -1 -0.2 -0.66 0.01 0.12 0.03 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 764.489 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.09 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.19 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 0.15 2 -0.19 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.19 4 -0.57 5 -0.19 6 0.09 7 0.1 8 0.54 9 0.12 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 4 1 4 acceptor 5 1 5 6 7 8 rings 6 6 7 10 11 14 15 rings 6 9 12 13 16 17 18 rings 18 0 0 0 0 0 0 0 1 1