PC-Compounds ::= { { id { id cid 6455 }, 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 { o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 9, 10, 14, 9, 14, 27, 10, 14, 28, 7, 8, 9, 10, 11, 12, 15, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { double, double, double, single, single, single, single, single, single, 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 { { 3306, 10, -4 }, { 2849, 10, -4 }, { -34805, 10, -4 }, { -1544, 10, -3 }, { -15667, 10, -4 }, { 5968, 10, -4 }, { 10957, 10, -4 }, { 18035, 10, -4 }, { -1942, 10, -4 }, { -2192, 10, -4 }, { 18628, 10, -4 }, { 19487, 10, -4 }, { 13589, 10, -4 }, { -22772, 10, -4 }, { 2426, 10, -4 }, { 23919, 10, -4 }, { 24901, 10, -4 }, { 27446, 10, -4 }, { 22417, 10, -4 }, { 12407, 10, -4 }, { 28844, 10, -4 }, { 22545, 10, -4 }, { 14193, 10, -4 }, { 6751, 10, -4 }, { 8763, 10, -4 }, { 2232, 10, -3 }, { -20696, 10, -4 }, { -21092, 10, -4 } }, y { { -23795, 10, -4 }, { 23025, 10, -4 }, { 73, 10, -4 }, { -11775, 10, -4 }, { 11614, 10, -4 }, { 47, 10, -4 }, { 1198, 10, -4 }, { -556, 10, -4 }, { -12958, 10, -4 }, { 12598, 10, -4 }, { 1417, 10, -3 }, { -10864, 10, -4 }, { -2768, 10, -4 }, { -9, 10, -4 }, { 1369, 10, -4 }, { 8673, 10, -4 }, { -8746, 10, -4 }, { 15082, 10, -4 }, { 14666, 10, -4 }, { 23085, 10, -4 }, { -11518, 10, -4 }, { -1005, 10, -3 }, { -20393, 10, -4 }, { 5029, 10, -4 }, { -12457, 10, -4 }, { -2538, 10, -4 }, { -20438, 10, -4 }, { 2019, 10, -3 } }, z { { 437, 10, -3 }, { 7932, 10, -4 }, { -476, 10, -3 }, { -1136, 10, -4 }, { 637, 10, -4 }, { 839, 10, -4 }, { -13676, 10, -4 }, { 10319, 10, -4 }, { 1825, 10, -4 }, { 3766, 10, -4 }, { -15457, 10, -4 }, { -17149, 10, -4 }, { 24601, 10, -4 }, { -2111, 10, -4 }, { -20598, 10, -4 }, { 10222, 10, -4 }, { 801, 10, -3 }, { -9072, 10, -4 }, { -2575, 10, -3 }, { -14323, 10, -4 }, { -11547, 10, -4 }, { -27667, 10, -4 }, { -16522, 10, -4 }, { 28091, 10, -4 }, { 26144, 10, -4 }, { 31223, 10, -4 }, { -1904, 10, -4 }, { 1177, 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 "0000193700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 444641, 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 { 40636, 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 { "10702982 57 16879920887535363196", "12138202 97 17973466565218960276", "12326174 3 15554446305900159470", "12423570 1 11075740811314477164", "12725867 57 18060414694655074397", "13024252 1 15870011846804330012", "137420 1 15581209264965500620", "14713566 1 18188790425767025150", "14817 1 11199069903913301732", "15775835 57 17313675952444254148", "16945 1 17969806127500759894", "20653085 51 17025747985071761676", "23419403 2 14687799378324744476", "241688 4 17987250927537175665", "2748010 2 18050845821526692823", "305870 269 16516244175185254132", "430814 3 15647911476935047734", "4369600 1 18412832399341561221", "5084963 1 18271255906283541607", "68250623 7 17688583184203999808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26054, 10, -2 }, { 307, 10, -2 }, { 189, 10, -2 }, { 179, 10, -2 }, { 258, 10, -2 }, { 4, 10, -2 }, { 55, 10, -2 }, { -26, 10, -2 }, { -98, 10, -2 }, { -37, 10, -2 }, { 12, 10, -2 }, { -142, 10, -2 }, { 14, 10, -2 }, { -39, 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 { 538251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 148, 10, 0 } } } } }, 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 { "11", "1 -0.57", "10 0.57", "14 0.69", "2 -0.57", "27 0.37", "28 0.37", "3 -0.57", "4 -0.49", "5 -0.49", "6 0.12", "9 0.57" } }, { 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 { 26, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 7 11 12 hydrophobe", "6 4 5 6 9 10 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 5 } } }