PC-Compounds ::= { { id { id cid 12725098 }, 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, 25 }, element { s, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 4, 8, 6, 8, 17, 7, 8, 7, 7, 9, 10, 11, 15, 16, 12, 18, 13, 19, 20, 21, 22, 14, 23, 14, 24, 25 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 19, 20, 21, 22, 23, 24, 25 }, conformers { { x { { 16749, 10, -4 }, { 3295, 10, -3 }, { 9304, 10, -4 }, { 19, 10, -3 }, { -14833, 10, -4 }, { 36642, 10, -4 }, { -1591, 10, -4 }, { 20171, 10, -4 }, { -16834, 10, -4 }, { -25691, 10, -4 }, { 51738, 10, -4 }, { -29694, 10, -4 }, { -3855, 10, -3 }, { -40551, 10, -4 }, { 32679, 10, -4 }, { 32355, 10, -4 }, { 40558, 10, -4 }, { -8584, 10, -4 }, { -24498, 10, -4 }, { 55966, 10, -4 }, { 56302, 10, -4 }, { 54579, 10, -4 }, { -31258, 10, -4 }, { -47007, 10, -4 }, { -50564, 10, -4 } }, y { { 22232, 10, -4 }, { 951, 10, -4 }, { -1895, 10, -4 }, { 19815, 10, -4 }, { 1088, 10, -4 }, { -13007, 10, -4 }, { 6638, 10, -4 }, { 5483, 10, -4 }, { -12397, 10, -4 }, { 9181, 10, -4 }, { -144, 10, -2 }, { -17788, 10, -4 }, { 3792, 10, -4 }, { -9693, 10, -4 }, { -18682, 10, -4 }, { -17203, 10, -4 }, { 7672, 10, -4 }, { -18944, 10, -4 }, { 1971, 10, -3 }, { -894, 10, -3 }, { -10429, 10, -4 }, { -24926, 10, -4 }, { -28283, 10, -4 }, { 10086, 10, -4 }, { -13889, 10, -4 } }, z { { 1875, 10, -4 }, { -77, 10, -4 }, { -237, 10, -4 }, { 1743, 10, -4 }, { 18, 10, -3 }, { -1319, 10, -4 }, { 576, 10, -4 }, { 371, 10, -4 }, { 3136, 10, -4 }, { -3157, 10, -4 }, { -1723, 10, -4 }, { 2754, 10, -4 }, { -3538, 10, -4 }, { -584, 10, -4 }, { 7176, 10, -4 }, { -10489, 10, -4 }, { 506, 10, -4 }, { 5832, 10, -4 }, { -5595, 10, -4 }, { -10224, 10, -4 }, { 7407, 10, -4 }, { -2666, 10, -4 }, { 5069, 10, -4 }, { -6153, 10, -4 }, { -883, 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 "00C22B6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 241488, 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 { 25609, 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 { "10465860 250 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doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27702, 10, -2 }, { 865, 10, -2 }, { 209, 10, -2 }, { 64, 10, -2 }, { 514, 10, -2 }, { 5, 10, -1 }, { 0, 10, 0 }, { -511, 10, -2 }, { -79, 10, -2 }, { 8, 10, -1 }, { 15, 10, -2 }, { -7, 10, -2 }, { 0, 10, 0 }, { 45, 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 { 573112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1604, 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, 3, 4, 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 0.18", "10 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "17 0.4", "18 0.15", "19 0.15", "2 -0.85", "23 0.15", "24 0.15", "25 0.15", "3 -0.57", "4 -0.51", "5 0.05", "6 0.37", "7 0.46", "8 0.46", "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 { 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 { "5", "1 2 donor", "3 2 3 8 cation", "3 3 4 7 cation", "5 1 3 4 7 8 rings", "6 5 9 10 12 13 14 rings" } } }, count { heavy-atom 14, 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 3 } } }