PC-Compounds ::= { { id { id cid 23560872 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10 }, aid2 { 8, 16, 3, 4, 17, 5, 15, 6, 7, 9, 11, 10, 12, 9, 10, 13, 14 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -35918, 10, -4 }, { 28014, 10, -4 }, { 41101, 10, -4 }, { 19005, 10, -4 }, { 5076, 10, -4 }, { -3697, 10, -4 }, { 71, 10, -4 }, { -22476, 10, -4 }, { -17473, 10, -4 }, { -13704, 10, -4 }, { 8, 10, -3 }, { 6696, 10, -4 }, { -24256, 10, -4 }, { -17479, 10, -4 }, { 22585, 10, -4 }, { -37597, 10, -4 }, { 39811, 10, -4 } }, y { { 3538, 10, -4 }, { 5055, 10, -4 }, { 1057, 10, -4 }, { -5126, 10, -4 }, { -2928, 10, -4 }, { -13773, 10, -4 }, { 10091, 10, -4 }, { 142, 10, -3 }, { -11599, 10, -4 }, { 12265, 10, -4 }, { -23964, 10, -4 }, { 18705, 10, -4 }, { -20087, 10, -4 }, { 22455, 10, -4 }, { -14559, 10, -4 }, { 13118, 10, -4 }, { 4192, 10, -4 } }, z { { 452, 10, -4 }, { -2335, 10, -4 }, { 2424, 10, -4 }, { -488, 10, -4 }, { -245, 10, -4 }, { -202, 10, -4 }, { -51, 10, -4 }, { 226, 10, -4 }, { 35, 10, -4 }, { 184, 10, -4 }, { -35, 10, -3 }, { -54, 10, -4 }, { 67, 10, -4 }, { 337, 10, -4 }, { -1309, 10, -4 }, { 561, 10, -4 }, { 11533, 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 "016782A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 235461, 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 { 10148, 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 { "11062470 55 17560802130073893729", "12932764 1 13984936389795855216", "13024252 1 15647052668375510939", "14325111 11 18339080393423687284", "16945 1 18410302401732356085", "20645464 45 18131635590530166790", "20871998 184 18129667533446955039", "21040471 1 18338798918742375727", "21293036 1 18411130342815350567", "23235685 24 18411695470143182325", "23402539 116 18271796913275544981", "23402655 69 18195509413135397965", "23552423 10 18044375165078896340", "2748010 2 18123466348164132077", "369184 2 16370724846167238060", "6333449 129 18271803557473926519" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18321, 10, -2 }, { 505, 10, -2 }, { 129, 10, -2 }, { 59, 10, -2 }, { 401, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -65, 10, -2 }, { -23, 10, -2 }, { -45, 10, -2 }, { 1, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 374083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 7, 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 { "17", "1 -0.53", "10 -0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.4", "16 0.45", "17 0.4", "2 0.02", "3 -0.4", "4 -0.52", "5 0.1", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 { "2", "1 1 donor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 10, 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 2 } } }