PC-Compounds ::= { { id { id cid 7870 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 3, 21, 5, 22, 4, 6, 7, 5, 9, 10, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 4, bottom 8, below 11, parity any, type tetrahedral } }, 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 }, conformers { { x { { 11653, 10, -4 }, { -16056, 10, -4 }, { 11432, 10, -4 }, { -2154, 10, -4 }, { -14532, 10, -4 }, { 22735, 10, -4 }, { 14133, 10, -4 }, { -2721, 10, -3 }, { -3471, 10, -4 }, { -1805, 10, -4 }, { -13718, 10, -4 }, { 23258, 10, -4 }, { 21318, 10, -4 }, { 32443, 10, -4 }, { 24139, 10, -4 }, { 13426, 10, -4 }, { 7153, 10, -4 }, { -26827, 10, -4 }, { -28745, 10, -4 }, { -35992, 10, -4 }, { 20334, 10, -4 }, { -8285, 10, -4 } }, y { { 12597, 10, -4 }, { 12625, 10, -4 }, { -663, 10, -4 }, { -7369, 10, -4 }, { -69, 10, -3 }, { -8536, 10, -4 }, { 363, 10, -4 }, { -8326, 10, -4 }, { -7301, 10, -4 }, { -17864, 10, -4 }, { -327, 10, -4 }, { -1882, 10, -3 }, { -8836, 10, -4 }, { -3743, 10, -4 }, { 4421, 10, -4 }, { -9407, 10, -4 }, { 7256, 10, -4 }, { -18642, 10, -4 }, { -8463, 10, -4 }, { -3427, 10, -4 }, { 16512, 10, -4 }, { 17701, 10, -4 } }, z { { 5401, 10, -4 }, { 1778, 10, -4 }, { 1, 10, -2 }, { 3202, 10, -4 }, { -3015, 10, -4 }, { 683, 10, -3 }, { -14916, 10, -4 }, { 621, 10, -4 }, { 14111, 10, -4 }, { 7, 10, -4 }, { -13925, 10, -4 }, { 3108, 10, -4 }, { 17693, 10, -4 }, { 5125, 10, -4 }, { -16822, 10, -4 }, { -19805, 10, -4 }, { -19784, 10, -4 }, { -3007, 10, -4 }, { 11469, 10, -4 }, { -3726, 10, -4 }, { 3433, 10, -4 }, { -1106, 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 "00001EBE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 154255, 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 { 25379, 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 { "14128692 85 18041002787134305366", "20653091 64 17967532372104329962", "21040471 1 17980769233587872113", "23235687 12 17632573898459899279", "23552423 10 17821729420673921939", "24536 1 17203615869295981609", "29004967 10 16630810997392027178", "5084963 1 17676201368735576955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1529, 10, -1 }, { 34, 10, -1 }, { 116, 10, -2 }, { 1, 10, 0 }, { 136, 10, -2 }, { 8, 10, -2 }, { 31, 10, -2 }, { -75, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 }, { -21, 10, -2 }, { -48, 10, -2 }, { 17, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 276856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 998, 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 "2012.02.08" }, value ivec { 2, 5, 6, 3, 7, 9, 1, 8, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.68", "2 -0.68", "21 0.4", "22 0.4", "3 0.28", "5 0.28" } }, { 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 { 2, 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 1 donor", "1 2 acceptor", "1 2 donor", "3 3 6 7 hydrophobe" } } }, count { heavy-atom 8, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }