PC-Compounds ::= { { id { id cid 57944052 }, 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, 61, 62 }, element { s, o, o, o, o, o, n, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 22, 22, 23, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33 }, aid2 { 24, 30, 15, 26, 19, 27, 20, 28, 21, 23, 8, 23, 39, 9, 11, 34, 10, 35, 36, 12, 37, 38, 14, 17, 13, 16, 14, 15, 18, 19, 20, 40, 21, 41, 22, 42, 20, 24, 24, 43, 25, 29, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 31, 54, 55, 56, 57, 32, 58, 33, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 9, below 34, parity counterclockwise, type tetrahedral }, planar { left 25, ltop 23, lbottom 44, right 29, rtop 54, rbottom 31, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 58, right 32, rtop 59, rbottom 33, parity opposite, type planar } }, 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, 61, 62 }, conformers { { x { { -62323, 10, -4 }, { -7861, 10, -4 }, { 12708, 10, -4 }, { 24049, 10, -4 }, { -36647, 10, -4 }, { 18469, 10, -4 }, { 7402, 10, -4 }, { -4953, 10, -4 }, { -3657, 10, -4 }, { -673, 10, -3 }, { -16632, 10, -4 }, { -1665, 10, -4 }, { -7545, 10, -4 }, { -18657, 10, -4 }, { -2616, 10, -4 }, { 8951, 10, -4 }, { -2385, 10, -3 }, { -30497, 10, -4 }, { 7947, 10, -4 }, { 13709, 10, -4 }, { -35431, 10, -4 }, { -43374, 10, -4 }, { 18049, 10, -4 }, { -45944, 10, -4 }, { 29433, 10, -4 }, { -1857, 10, -4 }, { 6732, 10, -4 }, { 37229, 10, -4 }, { 4069, 10, -3 }, { -65722, 10, -4 }, { 52059, 10, -4 }, { 63367, 10, -4 }, { 7517, 10, -3 }, { -6151, 10, -4 }, { -10376, 10, -4 }, { 6477, 10, -4 }, { -17562, 10, -4 }, { -2537, 10, -4 }, { 8252, 10, -4 }, { 13562, 10, -4 }, { -20936, 10, -4 }, { -31131, 10, -4 }, { -51685, 10, -4 }, { 28363, 10, -4 }, { -7044, 10, -4 }, { 8704, 10, -4 }, { -2826, 10, -4 }, { 11543, 10, -4 }, { -3961, 10, -4 }, { 824, 10, -3 }, { 44346, 10, -4 }, { 39205, 10, -4 }, { 38586, 10, -4 }, { 41633, 10, -4 }, { -75913, 10, -4 }, { -58797, 10, -4 }, { -64848, 10, -4 }, { 51212, 10, -4 }, { 64314, 10, -4 }, { 73525, 10, -4 }, { 77347, 10, -4 }, { 83952, 10, -4 } }, y { { -14513, 10, -4 }, { 19262, 10, -4 }, { 36921, 10, -4 }, { 39943, 10, -4 }, { -27031, 10, -4 }, { -31761, 10, -4 }, { -14197, 10, -4 }, { -14992, 10, -4 }, { -8203, 10, -4 }, { 6779, 10, -4 }, { -10752, 10, -4 }, { 1489, 10, -3 }, { 13378, 10, -4 }, { 3628, 10, -4 }, { 20808, 10, -4 }, { 23874, 10, -4 }, { -20528, 10, -4 }, { 9315, 10, -4 }, { 29731, 10, -4 }, { 31268, 10, -4 }, { -19199, 10, -4 }, { 3024, 10, -4 }, { -22718, 10, -4 }, { -9271, 10, -4 }, { -19678, 10, -4 }, { 9379, 10, -4 }, { 49644, 10, -4 }, { 34784, 10, -4 }, { -26926, 10, -4 }, { -21549, 10, -4 }, { -2446, 10, -3 }, { -31649, 10, -4 }, { -292, 10, -2 }, { -25671, 10, -4 }, { -13335, 10, -4 }, { -99, 10, -2 }, { 8315, 10, -4 }, { 10569, 10, -4 }, { -6986, 10, -4 }, { 25104, 10, -4 }, { -30906, 10, -4 }, { 20163, 10, -4 }, { 9731, 10, -4 }, { -11523, 10, -4 }, { 9412, 10, -4 }, { 11675, 10, -4 }, { -579, 10, -4 }, { 54105, 10, -4 }, { 48555, 10, -4 }, { 56273, 10, -4 }, { 42898, 10, -4 }, { 26779, 10, -4 }, { 31074, 10, -4 }, { -35063, 10, -4 }, { -25505, 10, -4 }, { -29727, 10, -4 }, { -1391, 10, -3 }, { -16347, 10, -4 }, { -39784, 10, -4 }, { -20891, 10, -4 }, { -38168, 10, -4 }, { -26867, 10, -4 } }, z { { 9474, 10, -4 }, { 1925, 10, -3 }, { 15483, 10, -4 }, { -9547, 10, -4 }, { 19723, 10, -4 }, { -16469, 10, -4 }, { -6025, 10, -4 }, { -13566, 10, -4 }, { -27383, 10, -4 }, { -28457, 10, -4 }, { -4638, 10, -4 }, { -16832, 10, -4 }, { -4109, 10, -4 }, { -2239, 10, -4 }, { 673, 10, -3 }, { -18504, 10, -4 }, { 1164, 10, -4 }, { 768, 10, -4 }, { 4916, 10, -4 }, { -7675, 10, -4 }, { 10335, 10, -4 }, { 2354, 10, -4 }, { -819, 10, -3 }, { 6965, 10, -4 }, { 927, 10, -4 }, { 27571, 10, -4 }, { 17859, 10, -4 }, { -7786, 10, -4 }, { 294, 10, -4 }, { -6788, 10, -4 }, { 8891, 10, -4 }, { 8343, 10, -4 }, { 17162, 10, -4 }, { -15918, 10, -4 }, { -34398, 10, -4 }, { -31266, 10, -4 }, { -29405, 10, -4 }, { -37865, 10, -4 }, { 1077, 10, -4 }, { -28276, 10, -4 }, { -382, 10, -4 }, { 1765, 10, -4 }, { 175, 10, -4 }, { 8015, 10, -4 }, { 37197, 10, -4 }, { 29305, 10, -4 }, { 23145, 10, -4 }, { 26606, 10, -4 }, { 19927, 10, -4 }, { 9281, 10, -4 }, { -9533, 10, -4 }, { -14986, 10, -4 }, { 2422, 10, -4 }, { -6851, 10, -4 }, { -6953, 10, -4 }, { -8975, 10, -4 }, { -14565, 10, -4 }, { 16078, 10, -4 }, { 1189, 10, -4 }, { 24095, 10, -4 }, { 23042, 10, -4 }, { 11065, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037427F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1329667, 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 { 55848, 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 { "10190108 129 17402905913071517715", "1100329 8 17908731457114922385", "11456790 92 18189633674530291955", "11578080 2 17822004324735552205", "11963148 33 17617382122963582363", "12156800 1 15767002721371802352", "12741549 16 18200866288707407019", "14028597 1 17628669566945055337", "140371 6 17910973348190882677", "14142880 1 17695335976673980780", "15927050 60 17907309002453415742", "17980427 23 17916871214630131485", "18393751 57 18059282202607299278", "20600515 1 18193854647396525439", "20771845 171 17824544304075216391", "21927370 108 18337388224018531654", "22956985 138 17898858112879870810", "23419403 2 18260536836576457919", "23559900 14 18041282188169527619", "392239 28 18338805494105750002", "469060 322 18194129512534891538", "5104073 3 18194149471928547803", "56638632 33 18335703883504312786", "7399639 24 17843401778611302222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64865, 10, -2 }, { 1179, 10, -2 }, { 601, 10, -2 }, { 235, 10, -2 }, { 612, 10, -2 }, { 564, 10, -2 }, { -35, 10, -2 }, { -1842, 10, -2 }, { 613, 10, -2 }, { 744, 10, -2 }, { 165, 10, -2 }, { 16, 10, -2 }, { 71, 10, -2 }, { -111, 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 { 1358141, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 16, 15, 12, 9, 20, 21, 22, 5, 6, 24, 17, 14, 23, 4, 10, 3, 7, 8, 26, 27, 19, 28, 11, 25, 18, 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 { "41", "1 -0.33", "10 0.14", "11 -0.14", "12 -0.14", "13 0.03", "14 -0.03", "15 0.08", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.54", "22 -0.15", "23 0.62", "24 0.12", "25 -0.14", "26 0.28", "27 0.28", "28 0.28", "29 -0.15", "3 -0.36", "30 0.23", "31 -0.15", "32 -0.29", "33 0.14", "39 0.37", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "54 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.73", "8 0.44" } }, { 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 { 86, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 33 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 12 13 15 16 19 20 rings", "7 11 14 17 18 21 22 24 rings", "7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }