PC-Compounds ::= { { id { id cid 8370 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, element { cl, cl, cl, cl, cl, cl, c, c, c, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 11 }, aid2 { 7, 8, 9, 10, 11, 12, 8, 9, 10, 11, 12, 12 }, order { single, single, single, single, single, single, double, single, single, double, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, conformers { { x { { -30722, 10, -4 }, { -9787, 10, -4 }, { -20937, 10, -4 }, { 20937, 10, -4 }, { 9786, 10, -4 }, { 30721, 10, -4 }, { -13653, 10, -4 }, { -4351, 10, -4 }, { -9301, 10, -4 }, { 9302, 10, -4 }, { 4352, 10, -4 }, { 13653, 10, -4 } }, y { { 6434, 10, -4 }, { 29821, 10, -4 }, { -23383, 10, -4 }, { 23381, 10, -4 }, { -2982, 10, -3 }, { -6436, 10, -4 }, { 2859, 10, -4 }, { 13253, 10, -4 }, { -10394, 10, -4 }, { 10395, 10, -4 }, { -13252, 10, -4 }, { -2858, 10, -4 } }, z { { 2, 10, -4 }, { 4, 10, -4 }, { 1, 10, -3 }, { -7, 10, -4 }, { -16, 10, -4 }, { 15, 10, -4 }, { -6, 10, -4 }, { -5, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 2, 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 "000020B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 311547, 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 { 5074, 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 { "10967382 1 18338798918383614629", "13140716 1 18410574028101124544", "16945 1 18338798909767286790", "193761 8 18338797951989579782", "20588541 1 18338801108854053743", "21501502 16 18266741461758246919", "2334 1 18194401323296751623", "23526114 1 18266458887275183319", "23552423 10 18262235646133577478", "23559900 14 18342746204926716278", "241688 4 17617941326907572579", "2748010 2 18266741461758247007", "5084963 1 18059289868526946680", "66348 1 18410573946496745480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25817, 10, -2 }, { 367, 10, -2 }, { 367, 10, -2 }, { 64, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 488072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1574, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.18", "10 0.18", "11 0.18", "12 0.18", "2 -0.18", "3 -0.18", "4 -0.18", "5 -0.18", "6 -0.18", "7 0.18", "8 0.18", "9 0.18" } }, { 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 { "1", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 } } }