PC-Compounds ::= { { id { id cid 7741 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 6, 6, 7, 7, 8 }, aid2 { 3, 5, 14, 6, 16, 17, 8, 5, 6, 9, 10, 7, 11, 12, 8, 13, 15 }, order { single, single, single, single, single, single, double, 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, 15, 16, 17 }, conformers { { x { { 9785, 10, -4 }, { -35216, 10, -4 }, { 22529, 10, -4 }, { -11987, 10, -4 }, { 2499, 10, -4 }, { -21191, 10, -4 }, { 1061, 10, -3 }, { 22972, 10, -4 }, { -13695, 10, -4 }, { -14396, 10, -4 }, { -18975, 10, -4 }, { -19559, 10, -4 }, { 8135, 10, -4 }, { 6891, 10, -4 }, { 32286, 10, -4 }, { -3736, 10, -3 }, { -36828, 10, -4 } }, y { { 10204, 10, -4 }, { 561, 10, -4 }, { 7724, 10, -4 }, { -463, 10, -4 }, { -1046, 10, -4 }, { 236, 10, -4 }, { -11602, 10, -4 }, { -5613, 10, -4 }, { 8219, 10, -4 }, { -9352, 10, -4 }, { 9169, 10, -4 }, { -8421, 10, -4 }, { -2211, 10, -3 }, { 19848, 10, -4 }, { -10412, 10, -4 }, { -7697, 10, -4 }, { 8554, 10, -4 } }, z { { -1396, 10, -4 }, { 1403, 10, -4 }, { 2078, 10, -4 }, { -6801, 10, -4 }, { -2939, 10, -4 }, { 541, 10, -3 }, { -417, 10, -4 }, { 2662, 10, -4 }, { -13301, 10, -4 }, { -12778, 10, -4 }, { 11361, 10, -4 }, { 11931, 10, -4 }, { -703, 10, -4 }, { -2488, 10, -4 }, { 5308, 10, -4 }, { -4176, 10, -4 }, { -4716, 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 "00001E3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -632, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 14634870859700304431", "14325111 11 18413108377034329103", "14390081 3 13902190361651651819", "20871998 22 17912086040931241990", "21040471 1 18267864067868317718", "29004967 10 18187364307313863088", "5460574 1 9079115557498278775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14969, 10, -2 }, { 421, 10, -2 }, { 98, 10, -2 }, { 72, 10, -2 }, { 308, 10, -2 }, { 3, 10, -2 }, { -3, 10, -2 }, { -9, 10, -2 }, { 69, 10, -2 }, { -54, 10, -2 }, { 0, 10, 0 }, { 13, 10, -2 }, { 2, 10, -2 }, { -1, 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 { 299056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 888, 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 { 1, 11, 10, 4, 12, 3, 5, 8, 6, 9, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 0.3", "13 0.15", "14 0.27", "15 0.15", "16 0.36", "17 0.36", "2 -0.99", "3 -0.71", "4 0.18", "5 -0.33", "6 0.27", "7 -0.15", "8 0.14" } }, { 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 donor", "1 2 cation", "1 2 donor", "1 3 acceptor", "5 1 3 5 7 8 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 2 } } }