PC-Compounds ::= { { id { id cid 3765 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8 }, aid2 { 9, 18, 9, 5, 7, 16, 5, 6, 10, 11, 12, 13, 8, 9, 8, 14, 15, 17 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, 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 { { -22758, 10, -4 }, { -24529, 10, -4 }, { 24811, 10, -4 }, { 3806, 10, -4 }, { 18587, 10, -4 }, { -3348, 10, -4 }, { 18216, 10, -4 }, { 3192, 10, -4 }, { -17977, 10, -4 }, { 3088, 10, -4 }, { -912, 10, -4 }, { 23912, 10, -4 }, { 19603, 10, -4 }, { 2169, 10, -3 }, { 21365, 10, -4 }, { 34688, 10, -4 }, { -21, 10, -2 }, { -32565, 10, -4 } }, y { { 10943, 10, -4 }, { -9876, 10, -4 }, { 501, 10, -4 }, { 12796, 10, -4 }, { 10841, 10, -4 }, { -292, 10, -4 }, { -12484, 10, -4 }, { -11943, 10, -4 }, { -485, 10, -4 }, { 1831, 10, -3 }, { 18922, 10, -4 }, { 20307, 10, -4 }, { 8218, 10, -4 }, { -17004, 10, -4 }, { -19111, 10, -4 }, { -341, 10, -4 }, { -21397, 10, -4 }, { 11156, 10, -4 } }, z { { -5206, 10, -4 }, { 4397, 10, -4 }, { -3278, 10, -4 }, { 1414, 10, -4 }, { 5036, 10, -4 }, { -12, 10, -4 }, { -1317, 10, -4 }, { -1083, 10, -4 }, { 49, 10, -4 }, { -8046, 10, -4 }, { 9186, 10, -4 }, { 359, 10, -3 }, { 15646, 10, -4 }, { 8052, 10, -4 }, { -9451, 10, -4 }, { -902, 10, -4 }, { -1849, 10, -4 }, { -5295, 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 "00000EB500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 87446, 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 { 30497, 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 { "10857977 72 18261670492803872299", "12897270 3 18410575071783471436", "14325111 11 18410855494614663120", "14390081 3 18411975858329812173", "16945 1 18265330784129304030", "19973954 147 18409449180604038117", "21040471 1 18339639074422209488", "23402655 69 18269821035695099613", "23552423 10 18187651271243129110", "2748010 2 18411417302038062652", "29004967 10 18413110554313690514", "5084963 1 18340773752946812657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1685, 10, -1 }, { 339, 10, -2 }, { 149, 10, -2 }, { 67, 10, -2 }, { 77, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { -4, 10, -2 }, { 6, 10, -2 }, { -28, 10, -2 }, { -3, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 }, { 36, 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 { 338242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 984, 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, 3, 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 { "12", "1 -0.65", "16 0.36", "17 0.15", "18 0.5", "2 -0.57", "3 -0.9", "4 0.14", "5 0.27", "6 -0.12", "7 0.41", "8 -0.29", "9 0.71" } }, { 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 { 18, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 9 anion", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 9, 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 } } }