PC-Compounds ::= { { id { id cid 448673 }, 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, 26, 27, 28 }, element { p, p, o, o, o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 5, 7, 8, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 3, 4, 5, 6, 4, 7, 8, 9, 13, 26, 27, 28, 11, 12, 15, 16, 13, 17, 18, 14, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 23, 24, 25, 26, 27, 28 }, conformers { { x { { 15068, 10, -4 }, { 22775, 10, -4 }, { 268, 10, -4 }, { 19639, 10, -4 }, { 12588, 10, -4 }, { 24782, 10, -4 }, { 28306, 10, -4 }, { 36015, 10, -4 }, { 11263, 10, -4 }, { -33897, 10, -4 }, { -22638, 10, -4 }, { -46615, 10, -4 }, { -9808, 10, -4 }, { -57746, 10, -4 }, { -35986, 10, -4 }, { -30702, 10, -4 }, { -25633, 10, -4 }, { -20675, 10, -4 }, { -50001, 10, -4 }, { -44529, 10, -4 }, { -6513, 10, -4 }, { -11428, 10, -4 }, { -54791, 10, -4 }, { -60297, 10, -4 }, { -66747, 10, -4 }, { 11041, 10, -4 }, { 30148, 10, -4 }, { 39487, 10, -4 } }, y { { -14452, 10, -4 }, { 13936, 10, -4 }, { -11616, 10, -4 }, { -387, 10, -4 }, { -23896, 10, -4 }, { -20042, 10, -4 }, { 22734, 10, -4 }, { 11067, 10, -4 }, { 19966, 10, -4 }, { 1164, 10, -4 }, { -4658, 10, -4 }, { 3196, 10, -4 }, { -6321, 10, -4 }, { 9307, 10, -4 }, { -5535, 10, -4 }, { 1077, 10, -3 }, { -14364, 10, -4 }, { 1818, 10, -4 }, { -6412, 10, -4 }, { 976, 10, -3 }, { 3317, 10, -4 }, { -13201, 10, -4 }, { 19092, 10, -4 }, { 2843, 10, -4 }, { 1066, 10, -3 }, { -33485, 10, -4 }, { 32267, 10, -4 }, { 18172, 10, -4 } }, z { { -196, 10, -4 }, { 66, 10, -4 }, { 5652, 10, -4 }, { -6727, 10, -4 }, { -13095, 10, -4 }, { 9792, 10, -4 }, { -12312, 10, -4 }, { 8882, 10, -4 }, { 7561, 10, -4 }, { -3348, 10, -4 }, { 5169, 10, -4 }, { 4883, 10, -4 }, { -285, 10, -3 }, { -3479, 10, -4 }, { -11777, 10, -4 }, { -7571, 10, -4 }, { 9316, 10, -4 }, { 13807, 10, -4 }, { 8934, 10, -4 }, { 13412, 10, -4 }, { -6844, 10, -4 }, { -11209, 10, -4 }, { -7397, 10, -4 }, { -11938, 10, -4 }, { 2599, 10, -4 }, { -11724, 10, -4 }, { -10914, 10, -4 }, { 14687, 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 "0006D8A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -416519, 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 { 35569, 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 { "10980938 120 18342178868936089429", "12346645 6 18342175557236813958", "12654215 9 18411426119764339140", "14178000 15 18127694820454929338", "14251717 144 18342457024071813879", "15061688 2 17559383867976006640", "15775835 57 18340769354868750460", "17834072 32 18119534494388812556", "17834072 33 18272082813018071271", "18186145 218 18260836943316619443", "20606313 2 18412825763717159803", "20645477 70 18341332206644747895", "21524375 3 18266455601825947774", "21947302 44 18334581239055852355", "23557571 272 14692568784893508907", "3060560 45 18059863848109449918", "449060 62 18408889555060656157", "7364860 26 18272654506638950086", "81539 233 18409735092186695367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25473, 10, -2 }, { 906, 10, -2 }, { 233, 10, -2 }, { 101, 10, -2 }, { 1497, 10, -2 }, { 1, 10, -2 }, { -11, 10, -2 }, { -404, 10, -2 }, { 4, 10, -2 }, { -303, 10, -2 }, { -32, 10, -2 }, { -56, 10, -2 }, { 5, 10, -2 }, { -5, 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 { 446211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1676, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 46, 33, 67, 34, 73, 48, 41, 3, 13, 65, 40, 69, 17, 23, 75, 10, 66, 61, 76, 56, 16, 26, 30, 38, 15, 72, 27, 60, 8, 45, 7, 39, 55, 43, 52, 28, 70, 9, 25, 62, 32, 14, 29, 57, 11, 58, 2, 31, 24, 12, 36, 50, 54, 71, 42, 22, 20, 51, 59, 4, 19, 6, 74, 35, 49, 21, 37, 44, 68, 47, 64, 18, 63, 53 } } } } }, 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 1.51", "13 0.28", "2 1.51", "26 0.5", "27 0.5", "28 0.5", "3 -0.55", "4 -0.54", "5 -0.77", "6 -0.7", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 7, 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 { "7", "1 14 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 2 7 8 9 anion" } } }, 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 1 } } }