PC-Compounds ::= { { id { id cid 7966 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7 }, aid2 { 2, 19, 3, 4, 8, 5, 9, 10, 6, 11, 12, 7, 13, 14, 7, 15, 16, 17, 18 }, 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 }, conformers { { x { { 23952, 10, -4 }, { 10436, 10, -4 }, { 3402, 10, -4 }, { 3405, 10, -4 }, { -11391, 10, -4 }, { -11389, 10, -4 }, { -18414, 10, -4 }, { 10614, 10, -4 }, { 4526, 10, -4 }, { 8338, 10, -4 }, { 8316, 10, -4 }, { 4529, 10, -4 }, { -16271, 10, -4 }, { -12419, 10, -4 }, { -12416, 10, -4 }, { -16268, 10, -4 }, { -28821, 10, -4 }, { -18661, 10, -4 }, { 2816, 10, -3 } }, y { { 1, 10, -4 }, { 0, 10, 0 }, { 1264, 10, -3 }, { -12639, 10, -4 }, { 12639, 10, -4 }, { -12641, 10, -4 }, { -1, 10, -4 }, { 54, 10, -4 }, { 13476, 10, -4 }, { 21497, 10, -4 }, { -21508, 10, -4 }, { -13477, 10, -4 }, { 21467, 10, -4 }, { 13385, 10, -4 }, { -13386, 10, -4 }, { -21469, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -8088, 10, -4 } }, z { { -1198, 10, -4 }, { 3271, 10, -4 }, { -1659, 10, -4 }, { -1659, 10, -4 }, { 205, 10, -3 }, { 205, 10, -3 }, { -2855, 10, -4 }, { 14238, 10, -4 }, { -12547, 10, -4 }, { 2519, 10, -4 }, { 2522, 10, -4 }, { -12547, 10, -4 }, { -2231, 10, -4 }, { 12946, 10, -4 }, { 12946, 10, -4 }, { -223, 10, -3 }, { 575, 10, -4 }, { -13822, 10, -4 }, { 218, 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 "00001F1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 21085, 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 { 15223, 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 18410859858332915524", "18185500 45 18336260227634229203", "20096714 4 18051412859935552051", "21040471 1 18266737978555724081", "23552423 10 18260835856394669886", "29004967 10 18410580620881308859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13819, 10, -2 }, { 229, 10, -2 }, { 155, 10, -2 }, { 65, 10, -2 }, { 69, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { -32, 10, -2 }, { -2, 10, -2 }, { -4, 10, -2 }, { 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 "2012.01.18" }, value fval { 262741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 846, 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, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "19 0.4", "2 0.28" } }, { 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 { 12, 10, -1 } }, { 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 { "3", "1 1 acceptor", "1 1 donor", "6 2 3 4 5 6 7 rings" } } }, 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 } } }