PC-Compounds ::= { { id { id cid 74663 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9 }, aid2 { 4, 5, 8, 16, 9, 17, 6, 8, 7, 9, 7, 10, 11, 12, 13, 14, 15 }, order { single, single, single, single, single, single, double, single, 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, 17 }, conformers { { x { { 1, 10, -4 }, { -27934, 10, -4 }, { 27935, 10, -4 }, { -10896, 10, -4 }, { 10896, 10, -4 }, { -7078, 10, -4 }, { 7076, 10, -4 }, { -23985, 10, -4 }, { 23985, 10, -4 }, { -13651, 10, -4 }, { 13649, 10, -4 }, { -23682, 10, -4 }, { -31584, 10, -4 }, { 31584, 10, -4 }, { 23682, 10, -4 }, { -21701, 10, -4 }, { 21703, 10, -4 } }, y { { 49, 10, -2 }, { 11012, 10, -4 }, { 1101, 10, -3 }, { -2503, 10, -4 }, { -2502, 10, -4 }, { -1455, 10, -3 }, { -1455, 10, -3 }, { 3591, 10, -4 }, { 3592, 10, -4 }, { -22368, 10, -4 }, { -22369, 10, -4 }, { 10349, 10, -4 }, { -4047, 10, -4 }, { -4047, 10, -4 }, { 1035, 10, -3 }, { 18414, 10, -4 }, { 18413, 10, -4 } }, z { { -5518, 10, -4 }, { 6627, 10, -4 }, { 6627, 10, -4 }, { -2184, 10, -4 }, { -2184, 10, -4 }, { 3245, 10, -4 }, { 3245, 10, -4 }, { -4929, 10, -4 }, { -493, 10, -3 }, { 6772, 10, -4 }, { 6771, 10, -4 }, { -1353, 10, -3 }, { -6819, 10, -4 }, { -6821, 10, -4 }, { -13529, 10, -4 }, { 7628, 10, -4 }, { 763, 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 "000123A700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 33931, 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 { "10857977 72 17096102319871510737", "14325111 11 18409167714079800279", "14390081 3 18272649056203956681", "20645464 45 18340768251557865060", "20653085 51 17560816427951547881", "21040471 1 18261115183571078598", "29004967 10 16805612416990838511" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16761, 10, -2 }, { 378, 10, -2 }, { 138, 10, -2 }, { 78, 10, -2 }, { 0, 10, 0 }, { 43, 10, -2 }, { -2, 10, -2 }, { -201, 10, -2 }, { -41, 10, -2 }, { 0, 10, 0 }, { -24, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { 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 { 341437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 99, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 2, 4, 8, 6, 7, 5, 1, 3, 9, 10 } } } } }, 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 -0.28", "10 0.15", "11 0.15", "16 0.4", "17 0.4", "2 -0.68", "3 -0.68", "4 -0.04", "5 -0.04", "6 -0.15", "7 -0.15", "8 0.46", "9 0.46" } }, { 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 { 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "5 1 4 5 6 7 rings" } } }, count { heavy-atom 9, 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 } } }