PC-Compounds ::= { { id { id cid 7419 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9 }, aid2 { 10, 17, 10, 5, 15, 16, 6, 7, 10, 6, 8, 11, 9, 12, 9, 13, 14 }, order { single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 28376, 10, -4 }, { 24093, 10, -4 }, { -27596, 10, -4 }, { 595, 10, -3 }, { -17475, 10, -4 }, { -4056, 10, -4 }, { 2536, 10, -4 }, { -20889, 10, -4 }, { -10884, 10, -4 }, { 19945, 10, -4 }, { -1473, 10, -4 }, { 9998, 10, -4 }, { -3131, 10, -3 }, { -13549, 10, -4 }, { -25131, 10, -4 }, { -37326, 10, -4 }, { 37786, 10, -4 } }, y { { -7301, 10, -4 }, { 15022, 10, -4 }, { 15166, 10, -4 }, { -574, 10, -4 }, { 534, 10, -3 }, { 9146, 10, -4 }, { -14098, 10, -4 }, { -8184, 10, -4 }, { -17903, 10, -4 }, { 3386, 10, -4 }, { 19713, 10, -4 }, { -21993, 10, -4 }, { -11277, 10, -4 }, { -28433, 10, -4 }, { 24974, 10, -4 }, { 12408, 10, -4 }, { -4526, 10, -4 } }, z { { 9, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 15, 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 "00001CFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 372995, 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 { 30503, 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 { "12932764 1 17631453530534165838", "13380535 76 18339075978545661527", "14325111 11 18410855464439122240", "16945 1 18338797793107639719", "193761 8 14807695821038066562", "19973954 147 18338518654761930172", "20653085 51 18410023121262426680", "20871998 184 18128262391977998631", "21040471 1 18410573968056023463", "23235685 24 18339356349478283305", "23552423 10 18260829353719101734", "241688 4 16466992234787497491", "2748010 2 18410857680636809991", "369184 2 18341894142379037370", "5084963 1 18272931630649993290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18908, 10, -2 }, { 372, 10, -2 }, { 176, 10, -2 }, { 59, 10, -2 }, { 115, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -101, 10, -2 }, { 0, 10, 0 }, { -51, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 2, 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 { 397829, 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 "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 { "17", "1 -0.65", "10 0.63", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.4", "16 0.4", "17 0.5", "2 -0.57", "3 -0.9", "4 0.09", "5 0.1", "6 -0.15", "7 -0.15", "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 { 1, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 10 anion", "6 4 5 6 7 8 9 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 } } }