PC-Compounds ::= { { id { id cid 55374241 }, 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 }, element { f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 14, 18, 20, 21, 14, 7, 8, 9, 8, 10, 10, 12, 11, 14, 27, 28, 13, 15, 29, 30, 16, 31, 19, 32, 33, 34, 35, 19, 38, 18, 20, 36, 37, 39, 40, 41, 42, 43, 22, 23, 24, 44, 25, 45, 26, 46, 26, 47 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 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 }, conformers { { x { { 45519, 10, -4 }, { -26422, 10, -4 }, { -98, 10, -3 }, { -31201, 10, -4 }, { -14455, 10, -4 }, { 1041, 10, -4 }, { -2802, 10, -4 }, { -11648, 10, -4 }, { -27381, 10, -4 }, { 6721, 10, -4 }, { -2202, 10, -3 }, { 136, 10, -4 }, { 20015, 10, -4 }, { -28631, 10, -4 }, { -16155, 10, -4 }, { 13417, 10, -4 }, { -24607, 10, -4 }, { -27267, 10, -4 }, { 23197, 10, -4 }, { -10885, 10, -4 }, { 1061, 10, -3 }, { 15222, 10, -4 }, { 17789, 10, -4 }, { 27013, 10, -4 }, { 29582, 10, -4 }, { 34194, 10, -4 }, { -28731, 10, -4 }, { -35408, 10, -4 }, { -28748, 10, -4 }, { -28068, 10, -4 }, { -7426, 10, -4 }, { 27687, 10, -4 }, { -10429, 10, -4 }, { -24191, 10, -4 }, { -9496, 10, -4 }, { -32193, 10, -4 }, { -25421, 10, -4 }, { 16175, 10, -4 }, { -20042, 10, -4 }, { -37346, 10, -4 }, { 33439, 10, -4 }, { -9385, 10, -4 }, { -10498, 10, -4 }, { 10093, 10, -4 }, { 14232, 10, -4 }, { 30639, 10, -4 }, { 35166, 10, -4 } }, y { { -3089, 10, -4 }, { -7906, 10, -4 }, { -31254, 10, -4 }, { 2548, 10, -4 }, { 16784, 10, -4 }, { 16552, 10, -4 }, { 20541, 10, -4 }, { 14512, 10, -4 }, { 15478, 10, -4 }, { 2032, 10, -3 }, { 10273, 10, -4 }, { 24007, 10, -4 }, { 23732, 10, -4 }, { 2923, 10, -4 }, { 5304, 10, -4 }, { 27374, 10, -4 }, { -31727, 10, -4 }, { -2065, 10, -3 }, { 27246, 10, -4 }, { -30426, 10, -4 }, { -24233, 10, -4 }, { -22075, 10, -4 }, { -19247, 10, -4 }, { -14933, 10, -4 }, { -12105, 10, -4 }, { -9948, 10, -4 }, { 24177, 10, -4 }, { 15811, 10, -4 }, { 18677, 10, -4 }, { 215, 10, -3 }, { 24109, 10, -4 }, { 23654, 10, -4 }, { 13188, 10, -4 }, { 2156, 10, -4 }, { -3246, 10, -4 }, { -3141, 10, -3 }, { -41385, 10, -4 }, { 30134, 10, -4 }, { -21069, 10, -4 }, { -21898, 10, -4 }, { 29897, 10, -4 }, { -38645, 10, -4 }, { -20923, 10, -4 }, { -26026, 10, -4 }, { -20881, 10, -4 }, { -13291, 10, -4 }, { -8206, 10, -4 } }, z { { -3694, 10, -4 }, { 4518, 10, -4 }, { 4651, 10, -4 }, { 24517, 10, -4 }, { -2081, 10, -4 }, { -18012, 10, -4 }, { 4093, 10, -4 }, { -15267, 10, -4 }, { 4262, 10, -4 }, { -6059, 10, -4 }, { -249, 10, -2 }, { 17286, 10, -4 }, { -3053, 10, -4 }, { 1256, 10, -3 }, { -38148, 10, -4 }, { 201, 10, -2 }, { 901, 10, -4 }, { 10976, 10, -4 }, { 10126, 10, -4 }, { -5503, 10, -4 }, { 2571, 10, -4 }, { -10415, 10, -4 }, { 13441, 10, -4 }, { -12533, 10, -4 }, { 11325, 10, -4 }, { -1661, 10, -4 }, { 10788, 10, -4 }, { -3151, 10, -4 }, { -26967, 10, -4 }, { -20723, 10, -4 }, { 25053, 10, -4 }, { -10729, 10, -4 }, { -43149, 10, -4 }, { -4488, 10, -3 }, { -36542, 10, -4 }, { -7004, 10, -4 }, { 6017, 10, -4 }, { 30248, 10, -4 }, { 1921, 10, -3 }, { 15106, 10, -4 }, { 12621, 10, -4 }, { -12597, 10, -4 }, { -10979, 10, -4 }, { -19134, 10, -4 }, { 23576, 10, -4 }, { -22637, 10, -4 }, { 19784, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034CF1A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 492903, 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 { 35629, 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 { "10675989 125 16966305809937938268", "11578080 2 18187355567124520781", "12156800 1 7844818857817126690", "12422481 6 18051112972930046512", "12539773 59 15536406249008378424", "12596599 1 16843573051882272892", "13122387 1 18339368456838318202", "19930381 70 17762902061485574243", "20691752 17 17532371057277053803", "20905425 154 18052834824765292934", "23419403 2 18124293141942401478", "238 59 18049686738212080237", "35225 105 16973094189809555509", "469060 322 16953133917991626478", "6287921 2 17985843737401032834", "70251023 43 16976441120954230599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50022, 10, -2 }, { 522, 10, -2 }, { 451, 10, -2 }, { 256, 10, -2 }, { 164, 10, -2 }, { 134, 10, -2 }, { 182, 10, -2 }, { 146, 10, -2 }, { -74, 10, -2 }, { 56, 10, -2 }, { -103, 10, -2 }, { -186, 10, -2 }, { -116, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 106836, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2805, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 59, 26, 34, 29, 79, 22, 37, 25, 11, 42, 75, 14, 7, 18, 84, 41, 2, 9, 12, 67, 56, 89, 33, 21, 3, 82, 65, 16, 64, 63, 39, 10, 68, 76, 61, 81, 47, 73, 13, 19, 28, 31, 46, 27, 48, 23, 32, 69, 85, 40, 17, 74, 38, 57, 60, 35, 30, 24, 4, 52, 70, 58, 49, 6, 78, 53, 88, 15, 86, 72, 51, 50, 71, 83, 45, 20, 87, 43, 36, 62, 90, 66, 80, 77, 8, 44, 5, 55, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "10 0.23", "11 0.18", "12 -0.15", "13 -0.15", "14 0.66", "16 -0.15", "18 0.28", "19 -0.15", "2 -0.43", "20 0.28", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "3 -0.36", "31 0.15", "32 0.15", "38 0.15", "4 -0.57", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.05", "6 -0.57", "7 -0.15", "8 0.01", "9 0.32" } }, { 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 { 9, 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 { "7", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 5 6 8 cation", "5 5 6 7 8 10 rings", "6 21 22 23 24 25 26 rings", "6 7 10 12 13 16 19 rings" } } }, count { heavy-atom 26, 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 2 } } }