PC-Compounds ::= { { id { id cid 68328 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 7 }, aid2 { 8, 9, 15, 10, 16, 9, 10, 8, 9, 11, 12, 8, 10, 13, 14 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { 7, 10, -4 }, { 36506, 10, -4 }, { -36503, 10, -4 }, { 26845, 10, -4 }, { -26859, 10, -4 }, { 12828, 10, -4 }, { -12826, 10, -4 }, { 3, 10, -4 }, { 2577, 10, -3 }, { -25772, 10, -4 }, { 12738, 10, -4 }, { 12703, 10, -4 }, { -12692, 10, -4 }, { -12746, 10, -4 }, { 44974, 10, -4 }, { -44976, 10, -4 } }, y { { 12152, 10, -4 }, { -8869, 10, -4 }, { -8875, 10, -4 }, { 11655, 10, -4 }, { 11655, 10, -4 }, { -8273, 10, -4 }, { -8268, 10, -4 }, { -136, 10, -4 }, { -521, 10, -4 }, { -521, 10, -4 }, { -14357, 10, -4 }, { -14768, 10, -4 }, { -14523, 10, -4 }, { -14597, 10, -4 }, { -3921, 10, -4 }, { -3932, 10, -4 } }, z { { 305, 10, -4 }, { -112, 10, -4 }, { -61, 10, -4 }, { -202, 10, -4 }, { -118, 10, -4 }, { 216, 10, -4 }, { -33, 10, -4 }, { 39, 10, -4 }, { 0, 10, 0 }, { -34, 10, -4 }, { 9323, 10, -4 }, { -8604, 10, -4 }, { -9023, 10, -4 }, { 8906, 10, -4 }, { -325, 10, -4 }, { -12, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00010AE800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 70078, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 46339, 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 { "11062470 55 18410575088963346947", "12032990 46 18410862061493214051", "12932764 1 18341330075744662055", "14325111 11 18410575088958078688", "14390081 3 18410854369301537633", "20201158 50 18410575059025501226", "23552423 10 18334578992803936458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17645, 10, -2 }, { 592, 10, -2 }, { 12, 10, -1 }, { 57, 10, -2 }, { 0, 10, 0 }, { 21, 10, -2 }, { 0, 10, 0 }, { -67, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -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 "2012.11.26" }, value fval { 340651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1059, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 13, 30, 24, 3, 35, 4, 7, 28, 26, 20, 9, 34, 27, 6, 33, 19, 23, 8, 17, 2, 32, 18, 22, 12, 36, 14, 25, 29, 5, 10, 11, 15, 31, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.57", "10 0.66", "15 0.5", "16 0.5", "2 -0.65", "3 -0.65", "4 -0.57", "5 -0.57", "6 0.12", "7 0.12", "8 0.45", "9 0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 anion", "1 7 anion", "3 2 4 9 anion", "3 3 5 10 anion" } } }, count { heavy-atom 10, 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 5 } } }