PC-Compounds ::= { { id { id cid 55300606 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { s, o, n, n, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 3, 3, 3, 4, 4, 4, 6, 6, 7, 8, 8, 8 }, aid2 { 2, 5, 5, 6, 8, 5, 7, 10, 7, 9, 11, 12, 13, 14 }, order { double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 16921, 10, -4 }, { 27197, 10, -4 }, { -3004, 10, -4 }, { -964, 10, -3 }, { 1683, 10, -4 }, { -16823, 10, -4 }, { -20738, 10, -4 }, { 4403, 10, -4 }, { -22901, 10, -4 }, { -9889, 10, -4 }, { -30684, 10, -4 }, { 10774, 10, -4 }, { -2356, 10, -4 }, { 1076, 10, -3 } }, y { { -10808, 10, -4 }, { 64, 10, -4 }, { 7821, 10, -4 }, { -13637, 10, -4 }, { -5392, 10, -4 }, { 7265, 10, -4 }, { -556, 10, -3 }, { 20248, 10, -4 }, { 16168, 10, -4 }, { -23762, 10, -4 }, { -9689, 10, -4 }, { 20556, 10, -4 }, { 28844, 10, -4 }, { 20563, 10, -4 } }, z { { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 8885, 10, -4 }, { 1, 10, -3 }, { -8894, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034BD1FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 297314, 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 { 10148, 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 { "10857977 72 18411408540436764730", "16714656 1 18340206276082101934", "18185500 45 18408605850927295014", "21040471 1 17257933693612777252", "23552423 10 18118121613203412285", "29004967 10 18408891736682496522", "369184 2 16225768493178668906" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15265, 10, -2 }, { 287, 10, -2 }, { 173, 10, -2 }, { 6, 10, -1 }, { 106, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { -54, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 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 { 298773, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 94, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, 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 { "11", "1 0.18", "10 0.37", "11 0.15", "2 -0.5", "3 -0.47", "4 -0.54", "5 0.44", "6 -0.04", "7 -0.04", "8 0.3", "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 { "2", "1 4 donor", "5 3 4 5 6 7 rings" } } }, count { heavy-atom 8, 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 3 } } }