PC-Compounds ::= { { id { id cid 203 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, n, n, n, n, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9 }, aid2 { 10, 16, 10, 11, 12, 9, 11, 14, 9, 12, 15, 11, 17, 18, 12, 19, 20, 10, 13 }, order { single, single, double, double, double, 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 }, conformers { { x { { 9664, 10, -4 }, { -10368, 10, -4 }, { -26114, 10, -4 }, { 25897, 10, -4 }, { -11676, 10, -4 }, { 1226, 10, -3 }, { -33444, 10, -4 }, { 34232, 10, -4 }, { 119, 10, -4 }, { -905, 10, -4 }, { -23862, 10, -4 }, { 24197, 10, -4 }, { 32, 10, -4 }, { -11027, 10, -4 }, { 12089, 10, -4 }, { 8658, 10, -4 }, { -42869, 10, -4 }, { -31385, 10, -4 }, { 32623, 10, -4 }, { 43545, 10, -4 } }, y { { -20674, 10, -4 }, { -21699, 10, -4 }, { 3858, 10, -4 }, { 3207, 10, -4 }, { 5744, 10, -4 }, { 5553, 10, -4 }, { 12904, 10, -4 }, { 12246, 10, -4 }, { 38, 10, -4 }, { -15038, 10, -4 }, { 7182, 10, -4 }, { 668, 10, -3 }, { 2053, 10, -4 }, { 8571, 10, -4 }, { 8417, 10, -4 }, { -30392, 10, -4 }, { 14601, 10, -4 }, { 15583, 10, -4 }, { 15052, 10, -4 }, { 13707, 10, -4 } }, z { { 7559, 10, -4 }, { -2844, 10, -4 }, { -12526, 10, -4 }, { -13637, 10, -4 }, { 5609, 10, -4 }, { 5067, 10, -4 }, { 7267, 10, -4 }, { 5758, 10, -4 }, { -612, 10, -4 }, { 1224, 10, -4 }, { -902, 10, -4 }, { -1965, 10, -4 }, { -11383, 10, -4 }, { 15337, 10, -4 }, { 14803, 10, -4 }, { 8437, 10, -4 }, { 3916, 10, -4 }, { 16831, 10, -4 }, { 15373, 10, -4 }, { 2011, 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 "000000CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 190128, 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 { 4587, 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 { "1 1 18263927648415629094", "12138202 97 18201154476823352822", "12716758 59 18342463685450188342", "14325111 11 18412265034066827113", "15775835 57 18410291402089223260", "18186145 218 18272092668997707892", "20653085 51 17632307777896443201", "21028194 46 18186521003254319696", "21040471 1 18409728469415761562", "23559900 14 18343308085512622732", "276578 36 18336835203575194344", "528862 383 18116144480927942610", "6333449 129 18270678808739521520", "81228 2 17903360642685299003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20355, 10, -2 }, { 481, 10, -2 }, { 183, 10, -2 }, { 96, 10, -2 }, { 25, 10, -2 }, { 135, 10, -2 }, { 23, 10, -2 }, { -313, 10, -2 }, { 17, 10, -2 }, { -13, 10, -2 }, { -31, 10, -2 }, { 4, 10, -2 }, { -1, 10, -1 }, { -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 { 396787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1203, 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 "2012.02.08" }, value ivec { 1, 20, 22, 25, 27, 19, 24, 26, 17, 18, 14, 21, 6, 7, 15, 4, 11, 8, 13, 23, 9, 16, 10, 12, 5, 3, 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 -0.65", "10 0.66", "11 0.69", "12 0.69", "14 0.37", "15 0.37", "16 0.5", "17 0.37", "18 0.37", "19 0.37", "2 -0.57", "20 0.37", "3 -0.57", "4 -0.57", "5 -0.73", "6 -0.73", "7 -0.8", "8 -0.8", "9 0.66" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "3 1 2 10 anion" } } }, 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 6 } } }