PC-Compounds ::= { { id { id cid 87 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { o, o, o, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6 }, aid2 { 5, 14, 7, 15, 7, 5, 6, 7, 8, 9, 10, 11, 12, 13 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 8, 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 }, conformers { { x { { -18799, 10, -4 }, { 18701, 10, -4 }, { 8752, 10, -4 }, { -2302, 10, -4 }, { -15962, 10, -4 }, { 904, 10, -4 }, { 8708, 10, -4 }, { -2542, 10, -4 }, { -23925, 10, -4 }, { -16167, 10, -4 }, { 10627, 10, -4 }, { -6672, 10, -4 }, { 1345, 10, -4 }, { -18942, 10, -4 }, { 25755, 10, -4 } }, y { { 11084, 10, -4 }, { 3634, 10, -4 }, { 1023, 10, -3 }, { -6469, 10, -4 }, { -1597, 10, -4 }, { -20181, 10, -4 }, { 3299, 10, -4 }, { -7, 10, -1 }, { -8555, 10, -4 }, { -414, 10, -4 }, { -23756, 10, -4 }, { -27534, 10, -4 }, { -19838, 10, -4 }, { 9923, 10, -4 }, { 9976, 10, -4 } }, z { { 4095, 10, -4 }, { 853, 10, -3 }, { -10761, 10, -4 }, { 3184, 10, -4 }, { -1707, 10, -4 }, { -2666, 10, -4 }, { -674, 10, -4 }, { 14142, 10, -4 }, { 1133, 10, -4 }, { -12591, 10, -4 }, { 895, 10, -4 }, { 231, 10, -4 }, { -13609, 10, -4 }, { 13748, 10, -4 }, { 6032, 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 "0000005700000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 64101, 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 { 30505, 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 { "16714656 1 17762648451776852663", "18185500 45 17539966595170412582", "20096714 4 18114753744705359389", "21040471 1 18412269462193810027", "24536 1 18187939347790152697", "29004967 10 17612333860735234699", "5943 1 13600699179188775846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12645, 10, -2 }, { 203, 10, -2 }, { 159, 10, -2 }, { 85, 10, -2 }, { 25, 10, -2 }, { 85, 10, -2 }, { -8, 10, -2 }, { -8, 10, -1 }, { 33, 10, -2 }, { 16, 10, -2 }, { -17, 10, -2 }, { -24, 10, -2 }, { -14, 10, -2 }, { -16, 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 { 231829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 806, 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 { 6, 10, 7, 5, 3, 1, 8, 9, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.68", "14 0.4", "15 0.5", "2 -0.65", "3 -0.57", "4 0.06", "5 0.28", "7 0.66" } }, { 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 6 hydrophobe", "3 2 3 7 anion" } } }, count { heavy-atom 7, 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 } } }