PC-Compounds ::= { { id { id cid 74711 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10 }, aid2 { 4, 7, 5, 9, 10, 5, 6, 11, 12, 8, 13, 8, 10, 14, 15, 16, 17, 18 }, order { single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -2679, 10, -4 }, { 27236, 10, -4 }, { -3766, 10, -3 }, { 6327, 10, -4 }, { 20242, 10, -4 }, { 143, 10, -4 }, { -14746, 10, -4 }, { -13543, 10, -4 }, { 40704, 10, -4 }, { -26023, 10, -4 }, { 20497, 10, -4 }, { 25271, 10, -4 }, { 4883, 10, -4 }, { -21498, 10, -4 }, { 45599, 10, -4 }, { 46028, 10, -4 }, { 41153, 10, -4 }, { -24151, 10, -4 } }, y { { -6148, 10, -4 }, { -3469, 10, -4 }, { -597, 10, -3 }, { 4003, 10, -4 }, { 582, 10, -4 }, { 15705, 10, -4 }, { -87, 10, -3 }, { 1254, 10, -3 }, { -6822, 10, -4 }, { -9549, 10, -4 }, { -7551, 10, -4 }, { 929, 10, -3 }, { 25325, 10, -4 }, { 19243, 10, -4 }, { -9832, 10, -4 }, { 182, 10, -3 }, { -15196, 10, -4 }, { -20079, 10, -4 } }, z { { -3724, 10, -4 }, { 548, 10, -3 }, { 2586, 10, -4 }, { -3041, 10, -4 }, { -6313, 10, -4 }, { 704, 10, -4 }, { -377, 10, -4 }, { 2433, 10, -4 }, { 2563, 10, -4 }, { -313, 10, -4 }, { -13666, 10, -4 }, { -10684, 10, -4 }, { 2029, 10, -4 }, { 5368, 10, -4 }, { 11865, 10, -4 }, { -1528, 10, -4 }, { -4467, 10, -4 }, { -3023, 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 "000123D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 90099, 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 { 20298, 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 { "10130415 120 18409453617526528265", "10857977 72 18201714055021809120", "12932764 1 16844998040579649022", "177051 138 18409167693079951222", "20653085 51 14562532881691690487", "20871998 184 18201998785610000244", "20871998 22 18200607920406919262", "21293036 1 11386367049570578779", "23402539 116 18060411401364646437", "23402655 69 8069483456918264579", "23552423 10 18189064100835433726", "369184 2 18272081656917552832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18819, 10, -2 }, { 576, 10, -2 }, { 126, 10, -2 }, { 69, 10, -2 }, { 265, 10, -2 }, { 42, 10, -2 }, { -2, 10, -2 }, { -272, 10, -2 }, { 89, 10, -2 }, { -43, 10, -2 }, { 6, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { -15, 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 { 383003, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1109, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 10, 3, 2, 11, 12, 13, 4, 6, 7, 5, 8 } } } } }, 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 0.59", "13 0.15", "14 0.15", "18 0.06", "2 -0.56", "3 -0.57", "4 -0.04", "5 0.46", "6 -0.15", "7 0.05", "8 -0.15", "9 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 { 3, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "5 1 4 6 7 8 rings" } } }, count { heavy-atom 10, 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 } } }