PC-Compounds ::= { { id { id cid 18648446 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11 }, aid2 { 5, 7, 10, 11, 10, 17, 18, 6, 10, 8, 11, 9, 12, 13, 9, 14, 15, 16 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, 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 { { 1342, 10, -4 }, { 22624, 10, -4 }, { -10268, 10, -4 }, { 26216, 10, -4 }, { 405, 10, -3 }, { -5466, 10, -4 }, { -12282, 10, -4 }, { -19368, 10, -4 }, { -22691, 10, -4 }, { 18429, 10, -4 }, { -2587, 10, -4 }, { -13952, 10, -4 }, { -13293, 10, -4 }, { -27104, 10, -4 }, { -33133, 10, -4 }, { 6793, 10, -4 }, { 22301, 10, -4 }, { 36315, 10, -4 } }, y { { 1731, 10, -3 }, { -9982, 10, -4 }, { -28598, 10, -4 }, { 10931, 10, -4 }, { 3839, 10, -4 }, { -5599, 10, -4 }, { 21797, 10, -4 }, { -1674, 10, -4 }, { 11189, 10, -4 }, { 747, 10, -4 }, { -19961, 10, -4 }, { 27123, 10, -4 }, { 29083, 10, -4 }, { -9179, 10, -4 }, { 14145, 10, -4 }, { -22577, 10, -4 }, { 19667, 10, -4 }, { 10029, 10, -4 } }, z { { -1645, 10, -4 }, { -4585, 10, -4 }, { -1192, 10, -4 }, { 4521, 10, -4 }, { -217, 10, -4 }, { 1203, 10, -4 }, { -1635, 10, -4 }, { 1267, 10, -4 }, { -59, 10, -4 }, { -39, 10, -3 }, { 2732, 10, -4 }, { -11059, 10, -4 }, { 648, 10, -3 }, { 2461, 10, -4 }, { 18, 10, -4 }, { 7865, 10, -4 }, { 7905, 10, -4 }, { 4937, 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 "011C8D7E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 297962, 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 { 25373, 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 { "1 1 18122060897209721159", "12423570 1 18120671363541194393", "16945 1 18339082721222277597", "193761 8 17761495090149897061", "20871998 184 18127414664112274054", "21040471 1 18409451362457675156", "23552423 10 17542794105501581415", "23559900 14 18054515699937334318", "241688 4 17977100489645242345", "2748010 2 18337113371501024397", "5084963 1 18130784491052077833", "66348 1 18264772047496563123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20379, 10, -2 }, { 301, 10, -2 }, { 259, 10, -2 }, { 63, 10, -2 }, { 59, 10, -2 }, { 152, 10, -2 }, { -1, 10, -2 }, { -126, 10, -2 }, { 3, 10, -2 }, { -22, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 10, -2 }, { 21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 423742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1149, 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 "2010.05.05" }, value ivec { 1, 5, 4, 2, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "10 0.62", "11 0.5", "14 0.15", "15 0.15", "16 0.06", "17 0.37", "18 0.37", "2 -0.57", "3 -0.57", "4 -0.8", "5 0.09", "6 0.01", "7 0.42", "8 -0.15", "9 -0.29" } }, { 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 { 24, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 1 5 6 7 8 9 rings" } } }, count { heavy-atom 11, 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 2 } } }