PC-Compounds ::= { { id { id cid 65067 }, 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 }, element { s, s, s, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15 }, aid2 { 4, 5, 6, 14, 7, 15, 6, 8, 7, 9, 10, 11, 9, 16, 17, 12, 18, 13, 19, 14, 20, 15, 21, 22, 23 }, order { single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, 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, 18, 19, 20, 21, 22, 23 }, conformers { { x { { 8, 10, -4 }, { 37767, 10, -4 }, { -37761, 10, -4 }, { 12299, 10, -4 }, { -12296, 10, -4 }, { 2599, 10, -3 }, { -2599, 10, -3 }, { 7119, 10, -4 }, { -7128, 10, -4 }, { 31553, 10, -4 }, { -31558, 10, -4 }, { 45668, 10, -4 }, { -45673, 10, -4 }, { 50357, 10, -4 }, { -50355, 10, -4 }, { 13049, 10, -4 }, { -13065, 10, -4 }, { 25997, 10, -4 }, { -26004, 10, -4 }, { 52062, 10, -4 }, { -5207, 10, -3 }, { 60574, 10, -4 }, { -60572, 10, -4 } }, y { { -8227, 10, -4 }, { 11301, 10, -4 }, { 11299, 10, -4 }, { 3257, 10, -4 }, { 3246, 10, -4 }, { -322, 10, -4 }, { -325, 10, -4 }, { 15552, 10, -4 }, { 15547, 10, -4 }, { -12726, 10, -4 }, { -12726, 10, -4 }, { -12686, 10, -4 }, { -12683, 10, -4 }, { -255, 10, -4 }, { -252, 10, -4 }, { 24256, 10, -4 }, { 24247, 10, -4 }, { -21536, 10, -4 }, { -21537, 10, -4 }, { -21329, 10, -4 }, { -21324, 10, -4 }, { 2595, 10, -4 }, { 26, 10, -2 } }, z { { 2074, 10, -4 }, { 4295, 10, -4 }, { 4301, 10, -4 }, { -1129, 10, -4 }, { -1122, 10, -4 }, { -114, 10, -4 }, { -122, 10, -4 }, { -4555, 10, -4 }, { -4551, 10, -4 }, { -2349, 10, -4 }, { -2357, 10, -4 }, { -413, 10, -4 }, { -415, 10, -4 }, { 3225, 10, -4 }, { 3231, 10, -4 }, { -7083, 10, -4 }, { -7077, 10, -4 }, { -5321, 10, -4 }, { -5331, 10, -4 }, { -1648, 10, -4 }, { -1649, 10, -4 }, { 5301, 10, -4 }, { 5313, 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 "0000FE2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 201795, 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 { 15223, 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 { "10465860 250 17489588961309028529", "11046707 91 18408885131344418517", "11132069 177 18408039598059601045", "11401426 45 18334573542743379085", "11543360 7 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urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32024, 10, -2 }, { 1116, 10, -2 }, { 162, 10, -2 }, { 71, 10, -2 }, { 0, 10, 0 }, { 11, 10, -2 }, { -2, 10, -2 }, { -268, 10, -2 }, { -141, 10, -2 }, { 0, 10, 0 }, { 11, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 66874, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1831, 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, 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 { "23", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.11", "15 -0.11", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.08", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.08", "4 0.04", "5 0.04", "6 0.04", "7 0.04", "8 -0.15", "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 { "3", "5 1 4 5 8 9 rings", "5 2 6 10 12 14 rings", "5 3 7 11 13 15 rings" } } }, count { heavy-atom 15, 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 } } }