PC-Compounds ::= { { id { id cid 7150 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 10, 10, 10 }, aid2 { 9, 10, 9, 4, 5, 9, 6, 11, 7, 12, 8, 13, 8, 14, 15, 16, 17, 18 }, order { single, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 20538, 10, -4 }, { 18766, 10, -4 }, { -84, 10, -3 }, { -968, 10, -3 }, { -5766, 10, -4 }, { -23444, 10, -4 }, { -19532, 10, -4 }, { -2837, 10, -3 }, { 13509, 10, -4 }, { 34819, 10, -4 }, { -6053, 10, -4 }, { 733, 10, -4 }, { -30329, 10, -4 }, { -23376, 10, -4 }, { -39087, 10, -4 }, { 38225, 10, -4 }, { 38236, 10, -4 }, { 38947, 10, -4 } }, y { { -7845, 10, -4 }, { 15107, 10, -4 }, { 1539, 10, -4 }, { 1233, 10, -3 }, { -11512, 10, -4 }, { 10072, 10, -4 }, { -1377, 10, -3 }, { -2978, 10, -4 }, { 3895, 10, -4 }, { -6837, 10, -4 }, { 22575, 10, -4 }, { -20217, 10, -4 }, { 18472, 10, -4 }, { -23929, 10, -4 }, { -4737, 10, -4 }, { -1632, 10, -4 }, { -1638, 10, -4 }, { -16958, 10, -4 } }, z { { 2, 10, -4 }, { -8, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { -5, 10, -4 }, { 7, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { 1, 10, -3 }, { 7, 10, -4 }, { -11, 10, -4 }, { 11, 10, -4 }, { -7, 10, -4 }, { 3, 10, -4 }, { 9009, 10, -4 }, { -8989, 10, -4 }, { 16, 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 "00001BEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 277518, 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 { "12032990 46 18336270136667424915", "13024252 1 15430040937578395377", "14325111 11 18410575088963522337", "16945 1 18410855413078778311", "19973954 147 18410857702127775889", "20201158 50 18343302535265019326", "20871998 184 18202004377747610103", "21040471 1 18410855421853400677", "23402539 116 17988069016329306773", "23463225 33 18191302680966894962", "23552423 10 18188490288688018710", "2748010 2 18338232786007113661", "369184 2 18343020021090533905", "5084963 1 18343017783291299009", "7364860 26 18270400628404101776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 463, 10, -2 }, { 15, 10, -1 }, { 6, 10, -1 }, { 255, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { -68, 10, -2 }, { 0, 10, 0 }, { -25, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { -1, 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 { 401587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1118, 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 "2010.05.05" }, value ivec { 1, 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 { "15", "1 -0.43", "10 0.28", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "2 -0.57", "3 0.09", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.63" } }, { 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 2 acceptor", "6 3 4 5 6 7 8 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 1 } } }