PC-Compounds ::= { { id { id cid 161915 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12 }, aid2 { 2, 3, 5, 8, 8, 13, 6, 7, 10, 14, 11, 15, 16, 17, 10, 11, 12, 18, 19, 20, 21, 22 }, order { double, double, single, single, single, triple, double, single, single, single, double, single, single, single, double, single, 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, 19, 20, 21, 22 }, conformers { { x { { 13289, 10, -4 }, { 16508, 10, -4 }, { 16667, 10, -4 }, { 35449, 10, -4 }, { -3786, 10, -4 }, { -10641, 10, -4 }, { -10576, 10, -4 }, { 21172, 10, -4 }, { -31073, 10, -4 }, { -24284, 10, -4 }, { -24219, 10, -4 }, { -4566, 10, -3 }, { 47154, 10, -4 }, { -5537, 10, -4 }, { -5425, 10, -4 }, { 1791, 10, -3 }, { 1771, 10, -3 }, { -29508, 10, -4 }, { -29393, 10, -4 }, { -50585, 10, -4 }, { -50624, 10, -4 }, { -47189, 10, -4 } }, y { { 208, 10, -4 }, { -12257, 10, -4 }, { 12934, 10, -4 }, { -232, 10, -4 }, { 86, 10, -4 }, { 12119, 10, -4 }, { -12038, 10, -4 }, { -63, 10, -4 }, { -93, 10, -4 }, { 1203, 10, -3 }, { -12127, 10, -4 }, { -192, 10, -4 }, { -374, 10, -4 }, { 21671, 10, -4 }, { -21528, 10, -4 }, { 8835, 10, -4 }, { -9016, 10, -4 }, { 21469, 10, -4 }, { -21635, 10, -4 }, { -8911, 10, -4 }, { 8693, 10, -4 }, { -433, 10, -4 } }, z { { 655, 10, -3 }, { 13361, 10, -4 }, { 1279, 10, -3 }, { -8861, 10, -4 }, { 2913, 10, -4 }, { 1239, 10, -4 }, { 1685, 10, -4 }, { -9476, 10, -4 }, { -2891, 10, -4 }, { -1662, 10, -4 }, { -1218, 10, -4 }, { -5999, 10, -4 }, { -8432, 10, -4 }, { 2082, 10, -4 }, { 2872, 10, -4 }, { -14944, 10, -4 }, { -14728, 10, -4 }, { -2977, 10, -4 }, { -2186, 10, -4 }, { -1561, 10, -4 }, { -195, 10, -3 }, { -16834, 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 "0002787B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 177149, 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 { 1524, 10, -2 } }, { 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 11239992378253609479", "12119455 92 13912321308644106531", "12932764 1 18410000044761782913", "13760787 19 17603299363259178051", "14911166 2 18412260645084816045", "14943859 89 17894355492266750662", "14993402 34 18113053839942069701", "15219456 202 17917145125678960080", "15775835 57 17894632530463129989", "16945 1 18340194242137509707", "1813 80 14548477829387380120", "18186145 218 18272921727067500785", "200 152 16272209682508274253", "20201158 50 17775574125815761126", "20523700 14 18113897169476342187", "20645476 183 17894347808887223983", "20671657 53 17131845248283702024", "20871999 31 18342740672096761373", "21119208 17 18113341916141024590", "21501925 9 10807935972456502539", "231179 274 15430032162844327862", "23402539 116 18341612581635064404", "23557571 272 18055340594674731411", "23559900 14 18412830209815361212", "2748010 2 18122332751913232939", "8030462 33 18261103067600010555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25466, 10, -2 }, { 761, 10, -2 }, { 126, 10, -2 }, { 107, 10, -2 }, { 267, 10, -2 }, { 2, 10, -2 }, { 14, 10, -2 }, { -9, 10, -2 }, { -314, 10, -2 }, { -47, 10, -2 }, { 25, 10, -2 }, { 8, 10, -1 }, { -1, 10, -2 }, { 3, 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 { 507593, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1508, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 1.2", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.37", "14 0.15", "15 0.15", "18 0.15", "19 0.15", "2 -0.65", "3 -0.65", "4 0.1", "5 -0.01", "6 -0.15", "7 -0.15", "8 0.37", "9 -0.14" } }, { 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 { "3", "1 2 acceptor", "1 3 acceptor", "6 5 6 7 9 10 11 rings" } } }, count { heavy-atom 13, 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 } } }