5585 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 6 6 6 6 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 2 3 4 4 4 5 5 5 6 7 7 9 10 10 11 11 12 13 13 13 14 14 15 15 15 17 17 17 6 12 8 16 16 8 9 10 6 9 11 7 8 13 18 14 15 12 19 17 20 21 22 16 23 24 25 26 27 28 29 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 -2.8607 1.9435 4.2254 0.8796 -1.5554 -1.5757 -0.4353 0.782 -0.3086 2.2181 -2.9163 -3.665 -0.4929 3.2982 2.3595 3.2154 -5.1117 -0.2916 -3.3001 -1.5235 0 0.0026 4.2996 1.8952 1.8946 3.4102 -5.3997 -5.68 -5.4011 -0.9241 -1.3797 -1.5255 0.8216 0.9189 -0.4707 -1.266 -0.5735 1.5777 1.4325 1.3247 0.1708 -2.755 0.6387 2.9271 -0.8305 -0.0869 2.6635 2.3354 -3.124 -3.1545 -3.1557 1.0586 3.3618 3.3622 3.2385 -0.6587 0.8485 -0.6589 0.0002 0.0008 -0.0014 0.0008 0.0002 0.0007 0.0012 0.001 0.0004 0.0002 -0.0007 -0.0005 0.0003 -0.0011 0.0005 -0.0011 -0.0015 -0.0001 -0.0015 0.0017 -0.8921 0.8907 -0.0018 0.8921 -0.8907 0.0002 -0.8891 -0.0019 0.8855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000015D100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.0458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.5 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834395618590933527 10608611 8 18408882957917309213 10616163 171 18123472949439396726 10967382 1 18410856598484594180 11132069 177 18341041973643917851 11471102 20 18410290311162144996 11680986 33 18263370346243728522 12032990 46 18409170986934563523 12236239 1 17846778508153490733 12251169 10 18410569621881539808 12403259 226 18335696113855895397 12507560 14 18272650125851247500 12715332 25 18202842153920687687 13140716 1 18336822116947318426 13221675 6 18409728452193752786 13380535 21 18193564586595579760 13380535 76 18412262877972203943 13690532 89 18410292467394002538 13862211 1 18338511945849388722 14115302 16 17968389995527257686 14178342 30 17906156705424058688 14251717 144 18411416202795486143 14911166 2 18411145723061718974 15196674 1 18410575063299233093 15442244 35 18411982438393757040 15536298 74 18342737433680526224 16945 1 18338799043190945252 17802600 8 18336261267100860365 17804303 29 18409453548622422212 18186145 218 18341897380942783589 193761 8 18122626325301288774 19591789 44 18410293640157821475 200 152 18130781249058644613 20028762 73 18201714081214600503 20510252 161 18272650108413240720 20645477 70 18411417319481805959 20671657 1 18337398244034613412 21267235 1 18411145705475907943 21501502 16 18196648708037238910 221490 88 18335990868807895930 2334 1 18266741461779345927 23366157 5 18041555970738257940 23402539 116 18272078358060916422 23463225 33 18409730655512001620 23557571 272 13542475245404303203 23558518 356 17682676581832633402 23559900 14 18342736364618771992 2748010 2 18337112357762012069 3286 77 18334857194973291964 335352 9 18338797818893105791 34934 24 18339637958063093368 350125 39 18410015407733882133 5104073 3 18410577314352525681 69090 78 18341046397729426895 7364860 26 18341612663698508424 74978 22 18411140281274760190 8809292 202 18260835903275313515 9709674 26 18339364187788583670 9981440 41 17689428713015015672 9999458 23 18186802486773498846 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 7.28 2.51 0.6 3.76 0 0 -0.07 -0.01 -1.63 0 0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 739.992 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.28 10 -0.17 11 -0.15 12 -0.04 13 0.14 14 -0.14 15 0.14 16 0.71 17 0.18 18 0.15 19 0.15 2 -0.23 23 0.15 3 -0.57 4 0.03 6 0.14 7 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 acceptor 5 1 5 6 11 12 rings 6 2 4 8 10 14 16 rings 6 4 5 6 7 8 9 rings 17 0 0 0 0 0 0 0 1 1