PC-Compounds ::= { { id { id cid 11333049 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15 }, aid2 { 5, 6, 13, 5, 7, 8, 6, 7, 9, 10, 11, 16, 12, 17, 14, 18, 13, 19, 15, 20, 13, 21, 15, 22, 23 }, order { single, single, double, single, double, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, conformers { { x { { 2627, 10, -4 }, { -44535, 10, -4 }, { -8386, 10, -4 }, { 15747, 10, -4 }, { -9094, 10, -4 }, { 14759, 10, -4 }, { 3512, 10, -4 }, { -20666, 10, -4 }, { 28377, 10, -4 }, { -20971, 10, -4 }, { 26235, 10, -4 }, { -32646, 10, -4 }, { -33633, 10, -4 }, { 39872, 10, -4 }, { 38802, 10, -4 }, { 4399, 10, -4 }, { -20062, 10, -4 }, { 29409, 10, -4 }, { -21752, 10, -4 }, { 25462, 10, -4 }, { -41847, 10, -4 }, { 49675, 10, -4 }, { 47768, 10, -4 } }, y { { 13373, 10, -4 }, { 9887, 10, -4 }, { -8744, 10, -4 }, { -7039, 10, -4 }, { 586, 10, -3 }, { 6898, 10, -4 }, { -14979, 10, -4 }, { -1654, 10, -3 }, { -13034, 10, -4 }, { 12081, 10, -4 }, { 14836, 10, -4 }, { -10563, 10, -4 }, { 4271, 10, -4 }, { -5108, 10, -4 }, { 88, 10, -2 }, { -25797, 10, -4 }, { -27381, 10, -4 }, { -23857, 10, -4 }, { 22898, 10, -4 }, { 25672, 10, -4 }, { -16289, 10, -4 }, { -9787, 10, -4 }, { 14931, 10, -4 } }, z { { -3, 10, -3 }, { 29, 10, -4 }, { -15, 10, -4 }, { -12, 10, -4 }, { -15, 10, -4 }, { -18, 10, -4 }, { -18, 10, -4 }, { -8, 10, -4 }, { 15, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { 8, 10, -4 }, { 16, 10, -4 }, { 33, 10, -4 }, { 19, 10, -4 }, { -16, 10, -4 }, { -13, 10, -4 }, { 26, 10, -4 }, { 4, 10, -4 }, { -12, 10, -4 }, { 16, 10, -4 }, { 55, 10, -4 }, { 31, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00ACEDB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 439143, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25431, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18411971477394851851", "10411042 1 15672386907492899758", "10608611 8 18411133666724749312", "10967382 1 18338517439148892422", "11132069 177 18411695495670341160", "11471102 20 18411415094593671052", "12032990 46 18410862070272942294", "12251169 10 18409446964495540634", "12932764 1 17313373518021928622", "13221675 6 18410011026634631434", "13380535 76 18411700971817278263", "14144814 61 18410573993894451122", "14325111 11 18410574010937150624", "14897335 6 18411979165385947919", "15196674 1 18410856581130521766", "15219456 202 18411984675765756590", "15309172 13 18342748420207051403", "15442244 35 18267021644329804658", "15536298 74 18342739624351048582", "15775835 57 18409169913097761473", "16945 1 18266740186174130470", "17804303 29 18411986866367752748", "18186145 218 18040711463607609558", "18522853 276 18342173358598602384", "200 152 17917987291588039647", "20510252 161 18272654545214365929", "20528008 55 18412822486556931577", "20645477 70 18342456997875203815", "21267235 1 18410583897941699782", "21501502 16 18410854403624391726", "2334 1 18338517555076073158", "23402539 116 18272642454828491636", "23402655 69 18342174457767436252", "23463225 33 18408603660615137470", "23559900 14 18342454829697102986", "2748010 2 18410857689316538790", "3312278 4 18412266168091018259", "335352 9 18338517413437228278", "474 4 17169276047214040796", "5104073 3 18410292531676029658", "528886 8 18411414016367060186", "53812653 166 18342453768344328360", "69090 78 18341889688809246351", "7364860 26 18268710515686445686", "77779 3 18410294730683446978", "8809292 202 18333455356318595787", "9709674 26 18411986887822074950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29695, 10, -2 }, { 733, 10, -2 }, { 176, 10, -2 }, { 6, 10, -1 }, { 54, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -99, 10, -2 }, { 1, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 666974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1556, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.16", "10 -0.14", "11 -0.15", "12 -0.14", "13 0.54", "14 -0.15", "15 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "4 0.03", "5 0.08", "6 0.08", "7 -0.18", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "6 1 3 4 5 6 7 rings", "6 3 5 8 10 12 13 rings", "6 4 6 9 11 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }