PC-Compounds ::= { { id { id cid 9877098 }, 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, 24, 25, 26, 27, 28, 29, 30 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13 }, aid2 { 7, 22, 8, 23, 9, 25, 10, 26, 12, 30, 11, 13, 24, 8, 9, 14, 10, 15, 11, 16, 12, 17, 18, 19, 20, 21, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 8, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 11, bottom 7, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 8, below 17, parity counterclockwise, type tetrahedral } }, 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, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -1717, 10, -4 }, { 12211, 10, -4 }, { -14135, 10, -4 }, { 23559, 10, -4 }, { 38834, 10, -4 }, { -38685, 10, -4 }, { -1511, 10, -4 }, { 11796, 10, -4 }, { -14036, 10, -4 }, { 2425, 10, -3 }, { -27008, 10, -4 }, { 37431, 10, -4 }, { -50988, 10, -4 }, { -2022, 10, -4 }, { 12321, 10, -4 }, { -13666, 10, -4 }, { 24163, 10, -4 }, { -27132, 10, -4 }, { -27419, 10, -4 }, { 38014, 10, -4 }, { 45947, 10, -4 }, { -1301, 10, -4 }, { 11763, 10, -4 }, { -38414, 10, -4 }, { -14463, 10, -4 }, { 31241, 10, -4 }, { -51726, 10, -4 }, { -51756, 10, -4 }, { -59577, 10, -4 }, { 3856, 10, -3 } }, y { { 17368, 10, -4 }, { -14856, 10, -4 }, { -15448, 10, -4 }, { 8928, 10, -4 }, { -4035, 10, -4 }, { -3572, 10, -4 }, { 4928, 10, -4 }, { -2367, 10, -4 }, { -3233, 10, -4 }, { 5824, 10, -4 }, { 4434, 10, -4 }, { -1435, 10, -4 }, { 3466, 10, -4 }, { 7064, 10, -4 }, { -4505, 10, -4 }, { -5703, 10, -4 }, { 15281, 10, -4 }, { 13855, 10, -4 }, { 679, 10, -3 }, { -10906, 10, -4 }, { 461, 10, -3 }, { 15431, 10, -4 }, { -12981, 10, -4 }, { -12448, 10, -4 }, { -13235, 10, -4 }, { 14485, 10, -4 }, { 12934, 10, -4 }, { 5442, 10, -4 }, { -2665, 10, -4 }, { 451, 10, -3 } }, z { { -5851, 10, -4 }, { 4977, 10, -4 }, { 4589, 10, -4 }, { 16037, 10, -4 }, { -14448, 10, -4 }, { -3411, 10, -4 }, { 1126, 10, -4 }, { -1905, 10, -4 }, { -2767, 10, -4 }, { 2134, 10, -4 }, { 218, 10, -4 }, { -575, 10, -4 }, { -125, 10, -4 }, { 11873, 10, -4 }, { -12646, 10, -4 }, { -13447, 10, -4 }, { -3415, 10, -4 }, { -5378, 10, -4 }, { 10928, 10, -4 }, { 4887, 10, -4 }, { 2741, 10, -4 }, { -15373, 10, -4 }, { 1451, 10, -3 }, { 1601, 10, -4 }, { 14053, 10, -4 }, { 18195, 10, -4 }, { -5572, 10, -4 }, { 10618, 10, -4 }, { -3029, 10, -4 }, { -19081, 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 "0096B66A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 259286, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60929, 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 18059853978501137993", "12616999 72 17676491631183876194", "12932764 1 18271228461532216853", "13760787 19 16153712045928664427", "14123238 8 15140683587894055093", "14911166 2 18335707147547263886", "14993402 34 18260831501239497725", "15310529 11 15357685388341725423", "17834076 25 18040436581695556229", "18175812 5 18130504231667078646", "18186145 218 18272643546193387073", "20279233 1 18202568397469381318", "20645477 70 17274829021730421622", "20871999 31 17970076732079203366", "22485316 2 16271921623214875630", "23235685 24 18186235138910638318", "23402539 116 18273206496199549773", "23402655 69 18337664227443712437", "265663 24 15267342911992414861", "4990 188 18131073722855886767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23321, 10, -2 }, { 808, 10, -2 }, { 121, 10, -2 }, { 94, 10, -2 }, { 567, 10, -2 }, { 5, 10, -2 }, { 5, 10, -2 }, { -9, 10, -2 }, { -104, 10, -2 }, { -7, 10, -2 }, { 11, 10, -2 }, { -85, 10, -2 }, { -8, 10, -2 }, { 38, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 435145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1458, 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, 35, 31, 27, 19, 34, 44, 47, 49, 48, 6, 37, 28, 12, 38, 13, 40, 25, 42, 16, 45, 36, 8, 26, 10, 22, 21, 9, 46, 15, 14, 20, 30, 39, 4, 33, 43, 11, 24, 41, 32, 3, 23, 18, 29, 5, 2, 17, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.28", "11 0.27", "12 0.28", "13 0.27", "2 -0.68", "22 0.4", "23 0.4", "24 0.36", "25 0.4", "26 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.9", "7 0.28", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 cation", "1 6 donor" } } }, count { heavy-atom 13, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }