PC-Compounds ::= { { id { id cid 1150 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 6, 7, 16, 8, 23, 24, 4, 5, 7, 6, 9, 8, 13, 14, 10, 15, 17, 18, 11, 19, 12, 20, 12, 21, 22 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, 20, 21, 22, 23, 24 }, conformers { { x { { 7303, 10, -4 }, { -42684, 10, -4 }, { -8691, 10, -4 }, { 3562, 10, -4 }, { -21904, 10, -4 }, { 13435, 10, -4 }, { -6068, 10, -4 }, { -29781, 10, -4 }, { 7212, 10, -4 }, { 26829, 10, -4 }, { 20573, 10, -4 }, { 30213, 10, -4 }, { -27801, 10, -4 }, { -20655, 10, -4 }, { -12499, 10, -4 }, { 12001, 10, -4 }, { -31457, 10, -4 }, { -23949, 10, -4 }, { -177, 10, -4 }, { 34342, 10, -4 }, { 23446, 10, -4 }, { 40533, 10, -4 }, { -47264, 10, -4 }, { -41242, 10, -4 } }, y { { -20393, 10, -4 }, { 10035, 10, -4 }, { -5756, 10, -4 }, { 1343, 10, -4 }, { 38, 10, -4 }, { -8073, 10, -4 }, { -19095, 10, -4 }, { 4059, 10, -4 }, { 14917, 10, -4 }, { -4579, 10, -4 }, { 18559, 10, -4 }, { 8944, 10, -4 }, { -7193, 10, -4 }, { 8797, 10, -4 }, { -27785, 10, -4 }, { -29128, 10, -4 }, { -4748, 10, -4 }, { 112, 10, -2 }, { 22543, 10, -4 }, { -12057, 10, -4 }, { 29014, 10, -4 }, { 11995, 10, -4 }, { 13091, 10, -4 }, { 18414, 10, -4 } }, z { { -1435, 10, -4 }, { -2859, 10, -4 }, { 3323, 10, -4 }, { 1918, 10, -4 }, { 6488, 10, -4 }, { -1066, 10, -4 }, { 1204, 10, -4 }, { -6128, 10, -4 }, { 2903, 10, -4 }, { -3122, 10, -4 }, { 869, 10, -4 }, { -2095, 10, -4 }, { 12279, 10, -4 }, { 12983, 10, -4 }, { 1329, 10, -4 }, { -3376, 10, -4 }, { -12435, 10, -4 }, { -12062, 10, -4 }, { 5192, 10, -4 }, { -5431, 10, -4 }, { 1611, 10, -4 }, { -3637, 10, -4 }, { -11435, 10, -4 }, { 2761, 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 "0000047E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1251, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30538, 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 18410008823348135223", "10608611 8 18265897036965570401", "11031198 65 18408890611749016727", "11471102 20 18410853218461370405", "12654215 9 18336263448949514980", "13380535 76 18410571811914141995", "13922767 16 18411412904186886320", "14325111 11 18410012182197033937", "14911166 2 18340778069837312286", "15279308 100 18337397148680497556", "15775835 57 18411981377563163485", "16945 1 18341908371927494418", "18186145 218 18272662254728069617", "20606313 2 18410853222592787877", "21040471 1 18196095666857991656", "21524375 3 18335133228469096307", "23402655 69 18342732984511340653", "23559900 14 18128554828787538756", "25 1 18409448059728031925", "2748010 2 18197229250382335362", "3060560 45 18342734075010904527", "528886 8 18412260661974554304", "63268167 104 18342744009032688089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23699, 10, -2 }, { 512, 10, -2 }, { 194, 10, -2 }, { 71, 10, -2 }, { 395, 10, -2 }, { 39, 10, -2 }, { 1, 10, -2 }, { -248, 10, -2 }, { -89, 10, -2 }, { -47, 10, -2 }, { 1, 10, -2 }, { 16, 10, -2 }, { -3, 10, -2 }, { 28, 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 { 509115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1324, 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, 3, 4, 5, 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 { "19", "1 0.03", "10 -0.15", "11 -0.15", "12 -0.15", "15 0.15", "16 0.27", "19 0.15", "2 -0.99", "20 0.15", "21 0.15", "22 0.15", "23 0.36", "24 0.36", "3 -0.18", "5 0.18", "6 -0.15", "7 -0.3", "8 0.27", "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 { 2, 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 { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "5 1 3 4 6 7 rings", "6 4 6 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 } } }