PC-Compounds ::= { { id { id cid 15051725 }, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, 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, 5, 5, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 32, 33, 33, 33, 34, 35, 35, 35 }, aid2 { 12, 16, 16, 26, 22, 31, 21, 23, 32, 26, 30, 34, 31, 32, 34, 14, 15, 21, 17, 20, 31, 53, 54, 15, 16, 36, 17, 37, 18, 38, 39, 19, 22, 40, 20, 23, 24, 25, 41, 42, 28, 27, 43, 44, 45, 46, 29, 28, 30, 47, 48, 49, 50, 51, 52, 33, 55, 56, 57, 35, 58, 59, 60 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 16, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 14, bottom 17, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 19, bottom 22, below 40, parity any, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -20373, 10, -4 }, { -36292, 10, -4 }, { -21278, 10, -4 }, { -7637, 10, -4 }, { 699, 10, -3 }, { -41508, 10, -4 }, { 47454, 10, -4 }, { -3201, 10, -3 }, { 22737, 10, -4 }, { 66188, 10, -4 }, { -5231, 10, -4 }, { -6923, 10, -4 }, { -26492, 10, -4 }, { -18743, 10, -4 }, { -10199, 10, -4 }, { -22362, 10, -4 }, { -5022, 10, -4 }, { -14378, 10, -4 }, { -175, 10, -4 }, { 312, 10, -3 }, { -2238, 10, -4 }, { -21223, 10, -4 }, { 9716, 10, -4 }, { 16259, 10, -4 }, { 8666, 10, -4 }, { -44701, 10, -4 }, { 26003, 10, -4 }, { 22741, 10, -4 }, { -58833, 10, -4 }, { 39965, 10, -4 }, { -27031, 10, -4 }, { 14434, 10, -4 }, { 10726, 10, -4 }, { 60521, 10, -4 }, { 67127, 10, -4 }, { -2593, 10, -3 }, { -11747, 10, -4 }, { -10798, 10, -4 }, { 5424, 10, -4 }, { -14006, 10, -4 }, { -15825, 10, -4 }, { -3147, 10, -3 }, { 18863, 10, -4 }, { 15938, 10, -4 }, { 13866, 10, -4 }, { 4247, 10, -4 }, { 30395, 10, -4 }, { -65585, 10, -4 }, { -5999, 10, -3 }, { -6144, 10, -3 }, { 4467, 10, -3 }, { 39932, 10, -4 }, { -30306, 10, -4 }, { -22258, 10, -4 }, { 12986, 10, -4 }, { 1656, 10, -3 }, { 112, 10, -4 }, { 77566, 10, -4 }, { 66888, 10, -4 }, { 62072, 10, -4 } }, y { { -1429, 10, -4 }, { -4066, 10, -4 }, { 2386, 10, -3 }, { -45447, 10, -4 }, { 16091, 10, -4 }, { -20146, 10, -4 }, { -901, 10, -4 }, { 42535, 10, -4 }, { 593, 10, -4 }, { 8064, 10, -4 }, { -24214, 10, -4 }, { -4074, 10, -4 }, { 40797, 10, -4 }, { -20194, 10, -4 }, { -26667, 10, -4 }, { -5497, 10, -4 }, { -18309, 10, -4 }, { 4382, 10, -4 }, { 6405, 10, -4 }, { 2044, 10, -4 }, { -34427, 10, -4 }, { 18135, 10, -4 }, { 12119, 10, -4 }, { 345, 10, -3 }, { -30466, 10, -4 }, { -12057, 10, -4 }, { 9226, 10, -4 }, { 13548, 10, -4 }, { -9499, 10, -4 }, { 10726, 10, -4 }, { 36278, 10, -4 }, { 9343, 10, -4 }, { 14405, 10, -4 }, { -908, 10, -4 }, { -137, 10, -2 }, { -25979, 10, -4 }, { -37051, 10, -4 }, { -20724, 10, -4 }, { -20798, 10, -4 }, { 97, 10, -4 }, { 24749, 10, -4 }, { 17172, 10, -4 }, { 53, 10, -4 }, { -23931, 10, -4 }, { -39414, 10, -4 }, { -25216, 10, -4 }, { 18122, 10, -4 }, { -15863, 10, -4 }, { -11921, 10, -4 }, { 949, 10, -4 }, { 19576, 10, -4 }, { 12143, 10, -4 }, { 49827, 10, -4 }, { 35242, 10, -4 }, { 25072, 10, -4 }, { 9076, 10, -4 }, { 12579, 10, -4 }, { -13623, 10, -4 }, { -1462, 10, -3 }, { -22176, 10, -4 } }, z { { -1564, 10, -3 }, { 1192, 10, -4 }, { -4748, 10, -4 }, { 1215, 10, -3 }, { 22887, 10, -4 }, { -14554, 10, -4 }, { -9192, 10, -4 }, { 3382, 10, -4 }, { 30624, 10, -4 }, { -19311, 10, -4 }, { 277, 10, -3 }, { -18793, 10, -4 }, { -18871, 10, -4 }, { -79, 10, -4 }, { -10417, 10, -4 }, { -1913, 10, -4 }, { -218, 10, -2 }, { 7196, 10, -4 }, { 2023, 10, -4 }, { -10989, 10, -4 }, { 11628, 10, -4 }, { 8146, 10, -4 }, { 10134, 10, -4 }, { -15618, 10, -4 }, { 21209, 10, -4 }, { -5946, 10, -4 }, { -7476, 10, -4 }, { 5366, 10, -4 }, { -1663, 10, -4 }, { -12509, 10, -4 }, { -5918, 10, -4 }, { 32691, 10, -4 }, { 46315, 10, -4 }, { -13219, 10, -4 }, { -9058, 10, -4 }, { 5582, 10, -4 }, { -12988, 10, -4 }, { -308, 10, -2 }, { -23984, 10, -4 }, { 17302, 10, -4 }, { 15021, 10, -4 }, { 11914, 10, -4 }, { -25618, 10, -4 }, { 16304, 10, -4 }, { 24735, 10, -4 }, { 29719, 10, -4 }, { 11598, 10, -4 }, { -7453, 10, -4 }, { 8931, 10, -4 }, { -3536, 10, -4 }, { -804, 10, -3 }, { -23391, 10, -4 }, { -21482, 10, -4 }, { -26229, 10, -4 }, { 47027, 10, -4 }, { 53877, 10, -4 }, { 48159, 10, -4 }, { -12322, 10, -4 }, { 1829, 10, -4 }, { -13753, 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 "00E5ABCD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1160207, 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 { 46713, 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 { "10369192 42 13118274915309029702", "107951 10 18336839584695238926", "11578080 2 17751634352434579311", "12166972 35 15123233285830986070", "12788726 201 18335700567604657644", "14022347 108 18120077631900047409", "15439362 3 17541377934467776732", "20600515 1 17903053862025076085", "20642791 178 17973151842805874890", "20691752 17 18196915868404851575", "23419403 2 17418083347831159529", "23559900 14 18127969917426122700", "3383291 50 18202006538512364382", "350125 39 18341618075125024213", "70251023 43 17115228624979411119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64665, 10, -2 }, { 976, 10, -2 }, { 44, 10, -1 }, { 31, 10, -1 }, { 1293, 10, -2 }, { 27, 10, -2 }, { 407, 10, -2 }, { -73, 10, -2 }, { -692, 10, -2 }, { -466, 10, -2 }, { 62, 10, -2 }, { 236, 10, -2 }, { 104, 10, -2 }, { 59, 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 { 1389482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3512, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 64, 51, 106, 74, 103, 86, 80, 43, 22, 101, 95, 60, 1, 40, 67, 78, 90, 36, 25, 27, 65, 71, 97, 77, 10, 42, 33, 100, 48, 56, 88, 35, 79, 104, 29, 62, 108, 61, 53, 72, 45, 76, 102, 96, 92, 14, 13, 44, 107, 41, 66, 89, 75, 63, 38, 55, 11, 98, 84, 31, 59, 58, 87, 50, 91, 17, 24, 70, 94, 54, 12, 30, 47, 34, 5, 32, 99, 109, 68, 39, 82, 105, 73, 8, 26, 4, 23, 20, 57, 18, 15, 93, 52, 16, 9, 85, 49, 69, 21, 28, 81, 19, 46, 6, 37, 3, 7, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.26", "10 -0.57", "11 -0.36", "12 -0.49", "13 -0.8", "14 -0.05", "15 -0.05", "16 0.65", "17 0.46", "18 0.14", "19 -0.14", "2 -0.43", "20 0.1", "21 0.57", "22 0.28", "23 0.08", "24 -0.15", "25 0.06", "26 0.66", "27 -0.14", "28 -0.15", "29 0.06", "3 -0.43", "30 0.42", "31 0.78", "32 0.66", "33 0.06", "34 0.66", "35 0.06", "36 0.1", "37 0.1", "4 -0.57", "43 0.15", "47 0.15", "5 -0.23", "53 0.37", "54 0.37", "6 -0.57", "7 -0.43", "8 -0.57", "9 -0.57" } }, { 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 { 118, 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 { "9", "1 10 acceptor", "1 13 donor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "6 1 12 16 18 19 20 rings", "6 19 20 23 24 27 28 rings", "7 1 11 12 14 15 16 17 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }