PC-Compounds ::= { { id { id cid 61198 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, o, o, o, n, n, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 5, value -1 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13 }, aid2 { 10, 11, 8, 12, 9, 13, 8, 9, 8, 9, 12, 14, 15, 13, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 7, 10, -4 }, { -35667, 10, -4 }, { 35665, 10, -4 }, { -45684, 10, -4 }, { 45685, 10, -4 }, { -58361, 10, -4 }, { 58359, 10, -4 }, { -47697, 10, -4 }, { 47696, 10, -4 }, { -11751, 10, -4 }, { 11749, 10, -4 }, { -2391, 10, -3 }, { 23909, 10, -4 }, { -11948, 10, -4 }, { -1189, 10, -3 }, { 1195, 10, -3 }, { 11893, 10, -4 }, { -23509, 10, -4 }, { -23586, 10, -4 }, { 2351, 10, -3 }, { 23587, 10, -4 } }, y { { 923, 10, -4 }, { -602, 10, -3 }, { -6018, 10, -4 }, { 13712, 10, -4 }, { 13711, 10, -4 }, { -4622, 10, -4 }, { -4626, 10, -4 }, { 1565, 10, -4 }, { 1565, 10, -4 }, { -7082, 10, -4 }, { -7075, 10, -4 }, { 1982, 10, -4 }, { 1986, 10, -4 }, { -13425, 10, -4 }, { -1368, 10, -3 }, { -1342, 10, -3 }, { -13675, 10, -4 }, { 8602, 10, -4 }, { 8146, 10, -4 }, { 8607, 10, -4 }, { 815, 10, -3 } }, z { { 0, 10, 0 }, { -142, 10, -4 }, { 142, 10, -4 }, { 327, 10, -4 }, { -327, 10, -4 }, { -207, 10, -4 }, { 207, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -58, 10, -4 }, { 58, 10, -4 }, { 122, 10, -4 }, { -123, 10, -4 }, { -9003, 10, -4 }, { 8703, 10, -4 }, { 9002, 10, -4 }, { -8701, 10, -4 }, { -8626, 10, -4 }, { 9201, 10, -4 }, { 8626, 10, -4 }, { -9201, 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 "0000EF0E00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 299459, 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 { 25516, 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 { "11287383 113 18411421738686681250", "114248 4 17703791422680299051", "13533116 47 17168133500013497986", "14123238 8 17966969422050675127", "14251718 22 18201719574313338191", "17834072 33 18201717387805563607", "17834076 25 18411699889385039498", "187816 3 15626225723401691239", "20645477 70 17917154884151066854", "20719005 15 18410573989462262182", "20767249 213 18335702762359313173", "23402539 116 18201714059385244501", "366044 4 18407759244222770875", "42788 4 18410856563934782855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21649, 10, -2 }, { 1436, 10, -2 }, { 98, 10, -2 }, { 54, 10, -2 }, { 0, 10, 0 }, { 25, 10, -2 }, { 0, 10, 0 }, { 16, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { -4, 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 { 403971, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 136, 10, 0 } } } } }, 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 { 4, 13, 1, 10, 31, 27, 16, 47, 17, 34, 29, 28, 23, 33, 61, 49, 3, 25, 36, 39, 11, 21, 58, 8, 50, 2, 51, 37, 46, 6, 14, 52, 12, 22, 32, 57, 20, 44, 30, 26, 9, 43, 18, 41, 48, 60, 59, 56, 19, 24, 7, 55, 40, 45, 42, 5, 54, 15, 35, 53, 38 } } } } }, 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 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "2 -0.27", "3 -0.27", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 1.03", "9 1.03" } }, { 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 { 8, 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 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor" } } }, 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 } } }