PC-Compounds ::= { { id { id cid 8111 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, n, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7 }, aid2 { 4, 5, 12, 6, 17, 18, 7, 19, 20, 6, 8, 9, 7, 10, 11, 13, 14, 15, 16 }, order { single, single, single, single, single, single, single, single, single, single, single, 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, 17, 18, 19, 20 }, conformers { { x { { 12, 10, -4 }, { -36475, 10, -4 }, { 36468, 10, -4 }, { -12004, 10, -4 }, { 11998, 10, -4 }, { -24457, 10, -4 }, { 24458, 10, -4 }, { -12058, 10, -4 }, { -12146, 10, -4 }, { 12098, 10, -4 }, { 12082, 10, -4 }, { -15, 10, -4 }, { -2457, 10, -3 }, { -24569, 10, -4 }, { 2454, 10, -3 }, { 24685, 10, -4 }, { -36649, 10, -4 }, { -44701, 10, -4 }, { 36457, 10, -4 }, { 36336, 10, -4 } }, y { { -4417, 10, -4 }, { 3312, 10, -4 }, { 3319, 10, -4 }, { 3856, 10, -4 }, { 3847, 10, -4 }, { -4958, 10, -4 }, { -4959, 10, -4 }, { 10321, 10, -4 }, { 10318, 10, -4 }, { 10345, 10, -4 }, { 10282, 10, -4 }, { -1049, 10, -3 }, { -11574, 10, -4 }, { -11269, 10, -4 }, { -11516, 10, -4 }, { -11369, 10, -4 }, { 8989, 10, -4 }, { -269, 10, -3 }, { 9536, 10, -4 }, { 9383, 10, -4 } }, z { { 63, 10, -4 }, { 19, 10, -4 }, { -113, 10, -4 }, { 1, 10, -3 }, { 75, 10, -4 }, { -109, 10, -4 }, { 55, 10, -4 }, { -8856, 10, -4 }, { 888, 10, -3 }, { 8918, 10, -4 }, { -8814, 10, -4 }, { 8253, 10, -4 }, { 863, 10, -3 }, { -9066, 10, -4 }, { -8724, 10, -4 }, { 894, 10, -3 }, { 8482, 10, -4 }, { 44, 10, -3 }, { 7967, 10, -4 }, { -8306, 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 "00001FAF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -104169, 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 { 30448, 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 18410575088963353441", "14325111 11 18410573985151613538", "5460574 1 9295289443344817602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 12911, 10, -2 }, { 616, 10, -2 }, { 75, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { -34, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 220589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 846, 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, 9, 11, 17, 2, 16, 8, 4, 14, 12, 7, 5, 10, 15, 6, 13, 3 } } } } }, 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 -0.9", "12 0.36", "17 0.36", "18 0.36", "19 0.36", "2 -0.99", "20 0.36", "3 -0.99", "4 0.27", "5 0.27", "6 0.27", "7 0.27" } }, { 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 { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor" } } }, count { heavy-atom 7, 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 } } }