PC-Compounds ::= { { id { id cid 7515 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8 }, aid2 { 2, 8, 11, 3, 4, 5, 9, 6, 10, 7, 12, 7, 13, 14, 15, 16, 17 }, order { single, single, single, double, single, single, single, double, single, double, 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 { { 19345, 10, -4 }, { 5536, 10, -4 }, { -3556, 10, -4 }, { 972, 10, -4 }, { -17213, 10, -4 }, { -12684, 10, -4 }, { -21777, 10, -4 }, { 29378, 10, -4 }, { -132, 10, -4 }, { 7789, 10, -4 }, { 21922, 10, -4 }, { -24294, 10, -4 }, { -16243, 10, -4 }, { -32411, 10, -4 }, { 27489, 10, -4 }, { 39164, 10, -4 }, { 30059, 10, -4 } }, y { { 5129, 10, -4 }, { 244, 10, -3 }, { 12959, 10, -4 }, { -1074, 10, -3 }, { 10298, 10, -4 }, { -13401, 10, -4 }, { -2883, 10, -4 }, { -3802, 10, -4 }, { 23276, 10, -4 }, { -19143, 10, -4 }, { 1488, 10, -3 }, { 18488, 10, -4 }, { -23662, 10, -4 }, { -4955, 10, -4 }, { -6634, 10, -4 }, { 1093, 10, -4 }, { -12841, 10, -4 } }, z { { -2122, 10, -4 }, { -1105, 10, -4 }, { 1, 10, -3 }, { -1225, 10, -4 }, { 1003, 10, -4 }, { -232, 10, -4 }, { 882, 10, -4 }, { 2788, 10, -4 }, { 118, 10, -4 }, { -2166, 10, -4 }, { -326, 10, -3 }, { 187, 10, -3 }, { -345, 10, -4 }, { 165, 10, -3 }, { 13196, 10, -4 }, { 2421, 10, -4 }, { -3346, 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 "00001D5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 296241, 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 { "10857977 72 18341884246911466248", "14325111 11 18411138004857801192", "16714656 1 18411139138444207333", "18185500 45 18263644141803134966", "20645464 45 17918266559152007266", "20871998 184 18129946805005151054", "21040471 1 18267591216864274965", "23552423 10 18187648071655907046", "29004967 10 18339087093498816154", "369184 2 15985100808185316778", "5084963 1 18410855460165195600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15966, 10, -2 }, { 334, 10, -2 }, { 14, 10, -1 }, { 63, 10, -2 }, { 219, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { 18, 10, -2 }, { -29, 10, -2 }, { -49, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { -7, 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 { 323917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 937, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.87", "10 0.15", "11 0.4", "12 0.15", "13 0.15", "14 0.15", "2 0.1", "3 -0.15", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 0.37", "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 { 1, 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 { "3", "1 1 cation", "1 1 donor", "6 2 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 1 } } }