PC-Compounds ::= { { id { id cid 25699332 }, 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 }, element { s, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 12, 18, 16, 23, 14, 27, 24, 55, 24, 28, 12, 19, 28, 29, 46, 11, 12, 13, 11, 15, 17, 32, 24, 33, 34, 15, 16, 35, 20, 20, 36, 19, 21, 22, 37, 25, 38, 26, 39, 28, 40, 41, 26, 42, 43, 30, 44, 45, 31, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 12, lbottom 13, right 11, rtop 32, rbottom 10, 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 }, conformers { { x { { -45099, 10, -4 }, { 41528, 10, -4 }, { 28663, 10, -4 }, { -4014, 10, -4 }, { -14014, 10, -4 }, { 6624, 10, -3 }, { -43424, 10, -4 }, { 68056, 10, -4 }, { -22227, 10, -4 }, { 59, 10, -4 }, { -14616, 10, -4 }, { -36338, 10, -4 }, { -14443, 10, -4 }, { 21469, 10, -4 }, { 7535, 10, -4 }, { 27928, 10, -4 }, { 6517, 10, -4 }, { -59853, 10, -4 }, { -56932, 10, -4 }, { 20452, 10, -4 }, { -7306, 10, -3 }, { -67627, 10, -4 }, { 47885, 10, -4 }, { -11088, 10, -4 }, { -83458, 10, -4 }, { -80799, 10, -4 }, { 26905, 10, -4 }, { 61628, 10, -4 }, { 81312, 10, -4 }, { 39802, 10, -4 }, { 81013, 10, -4 }, { -192, 10, -2 }, { -20677, 10, -4 }, { -5241, 10, -4 }, { 2503, 10, -4 }, { 823, 10, -4 }, { 25341, 10, -4 }, { -75211, 10, -4 }, { -65663, 10, -4 }, { 48964, 10, -4 }, { 42004, 10, -4 }, { -93754, 10, -4 }, { -89016, 10, -4 }, { 1883, 10, -3 }, { 2426, 10, -3 }, { 63302, 10, -4 }, { 85419, 10, -4 }, { 87593, 10, -4 }, { 47988, 10, -4 }, { 42685, 10, -4 }, { 38768, 10, -4 }, { 77033, 10, -4 }, { 74691, 10, -4 }, { 91102, 10, -4 }, { -1688, 10, -4 } }, y { { -16911, 10, -4 }, { -14641, 10, -4 }, { 1916, 10, -4 }, { 27334, 10, -4 }, { 22134, 10, -4 }, { -3935, 10, -4 }, { 8242, 10, -4 }, { -1631, 10, -4 }, { -3337, 10, -4 }, { -12776, 10, -4 }, { -12146, 10, -4 }, { -259, 10, -3 }, { 6038, 10, -4 }, { -5662, 10, -4 }, { -5068, 10, -4 }, { -13968, 10, -4 }, { -21082, 10, -4 }, { -8129, 10, -4 }, { 5225, 10, -4 }, { -21679, 10, -4 }, { -12726, 10, -4 }, { 14278, 10, -4 }, { -10945, 10, -4 }, { 19119, 10, -4 }, { -3561, 10, -4 }, { 977, 10, -3 }, { 16053, 10, -4 }, { -5179, 10, -4 }, { 4106, 10, -4 }, { 22838, 10, -4 }, { 18913, 10, -4 }, { -19064, 10, -4 }, { 8325, 10, -4 }, { 1564, 10, -4 }, { 1329, 10, -4 }, { -27164, 10, -4 }, { -28255, 10, -4 }, { -2312, 10, -3 }, { 24715, 10, -4 }, { -19856, 10, -4 }, { -3379, 10, -4 }, { -6912, 10, -4 }, { 16755, 10, -4 }, { 18974, 10, -4 }, { 19188, 10, -4 }, { -3011, 10, -4 }, { 2431, 10, -4 }, { -1171, 10, -4 }, { 19872, 10, -4 }, { 1985, 10, -3 }, { 3372, 10, -3 }, { 20761, 10, -4 }, { 24316, 10, -4 }, { 23124, 10, -4 }, { 3578, 10, -3 } }, z { { -894, 10, -4 }, { -3878, 10, -4 }, { -22129, 10, -4 }, { 13269, 10, -4 }, { -643, 10, -3 }, { -5622, 10, -4 }, { 4555, 10, -4 }, { 17448, 10, -4 }, { 2512, 10, -4 }, { -4741, 10, -4 }, { -5017, 10, -4 }, { 2375, 10, -4 }, { 11959, 10, -4 }, { -13387, 10, -4 }, { -13644, 10, -4 }, { -423, 10, -3 }, { 4418, 10, -4 }, { 685, 10, -4 }, { 362, 10, -3 }, { 4672, 10, -4 }, { -581, 10, -4 }, { 5343, 10, -4 }, { 8345, 10, -4 }, { 5058, 10, -4 }, { 1172, 10, -4 }, { 4097, 10, -4 }, { -21415, 10, -4 }, { 569, 10, -3 }, { 1772, 10, -3 }, { -25514, 10, -4 }, { 14543, 10, -4 }, { -12031, 10, -4 }, { 20696, 10, -4 }, { 15809, 10, -4 }, { -20861, 10, -4 }, { 11405, 10, -4 }, { 11807, 10, -4 }, { -2862, 10, -4 }, { 7629, 10, -4 }, { 14629, 10, -4 }, { 13699, 10, -4 }, { 235, 10, -4 }, { 5427, 10, -4 }, { -28216, 10, -4 }, { -11238, 10, -4 }, { 2632, 10, -3 }, { 27725, 10, -4 }, { 10467, 10, -4 }, { -18871, 10, -4 }, { -35646, 10, -4 }, { -252, 10, -2 }, { 4512, 10, -4 }, { 2167, 10, -3 }, { 15033, 10, -4 }, { 8855, 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 "0188240400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55965, 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 { "10 15 18130782365365448594", "10162869 55 18186798111030428207", "10165383 225 15697996345178972390", "11315181 36 17489588949273595659", "11456790 92 17095526175341206388", "12107698 1 17240482498523357484", "12166972 35 18260551082866842486", "12236239 1 18336268951288366095", "12516196 113 18202003192927116043", "12539745 222 14490736924715012590", "12664476 115 18130785660596771232", "12838862 33 18337378375879535111", "13560911 43 17458348537292385884", "13914758 101 17095522864221790061", "15183329 4 18271540728084572973", "15840311 113 18342458154196975396", "20105231 36 10375865312375649197", "2026 5 12035714393731492896", "22224240 67 18259981574472720794", "23559900 14 13046237107895167398", "23576562 1 13613653303049043827", "24771293 8 17704357662900812945", "27425 322 11167067269874059514", "3004659 81 18335715918208248703", "3178227 256 16732984224006068178", "3383291 50 13623529039365218880", "3411729 13 17917139628405937697", "34797466 226 15985107405735027513", "4149490 64 17458918149230102603", "4325135 7 17346596370088787218", "5104073 3 17386583473487264939", "59682541 35 18410291427964555139" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60251, 10, -2 }, { 2393, 10, -2 }, { 238, 10, -2 }, { 17, 10, -1 }, { 199, 10, -2 }, { 82, 10, -2 }, { 68, 10, -2 }, { 391, 10, -2 }, { -1013, 10, -2 }, { -93, 10, -2 }, { 15, 10, -2 }, { -384, 10, -2 }, { 101, 10, -2 }, { -98, 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 { 1266782, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3408, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 35, 22, 12, 46, 23, 44, 45, 18, 30, 38, 21, 40, 43, 16, 25, 13, 27, 32, 50, 6, 9, 37, 24, 14, 26, 17, 8, 42, 48, 10, 33, 7, 5, 15, 29, 36, 20, 34, 39, 4, 19, 28, 47, 41, 31, 2, 11, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.03", "11 -0.18", "12 0.33", "13 0.2", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 0.04", "19 0.23", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.34", "24 0.66", "25 -0.15", "26 -0.15", "27 0.28", "28 0.57", "29 0.3", "3 -0.36", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "42 0.15", "43 0.15", "46 0.37", "5 -0.57", "55 0.5", "6 -0.57", "7 -0.57", "8 -0.73", "9 -0.09" } }, { 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 { 11, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 4 5 24 anion", "5 1 7 12 18 19 rings", "6 10 14 15 16 17 20 rings", "6 18 19 21 22 25 26 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }