PC-Compounds ::= { { id { id cid 69970890 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 24, 17, 25, 4, 6, 10, 5, 8, 26, 7, 27, 28, 9, 11, 9, 13, 15, 29, 30, 14, 12, 31, 12, 32, 18, 16, 33, 17, 34, 35, 36, 37, 17, 19, 20, 21, 38, 22, 39, 23, 40, 23, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 26, 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 }, conformers { { x { { -53822, 10, -4 }, { -37845, 10, -4 }, { 7525, 10, -4 }, { -641, 10, -4 }, { -1412, 10, -3 }, { 2112, 10, -4 }, { -20528, 10, -4 }, { -2618, 10, -4 }, { -12389, 10, -4 }, { 21172, 10, -4 }, { 12782, 10, -4 }, { 24742, 10, -4 }, { -34442, 10, -4 }, { -18334, 10, -4 }, { -10412, 10, -4 }, { -40258, 10, -4 }, { -32229, 10, -4 }, { 38391, 10, -4 }, { 48717, 10, -4 }, { 41348, 10, -4 }, { 62002, 10, -4 }, { 54631, 10, -4 }, { 64958, 10, -4 }, { -59655, 10, -4 }, { -41087, 10, -4 }, { 4929, 10, -4 }, { -21108, 10, -4 }, { -12233, 10, -4 }, { 7183, 10, -4 }, { -7703, 10, -4 }, { 26869, 10, -4 }, { 11872, 10, -4 }, { -40751, 10, -4 }, { -12251, 10, -4 }, { -21061, 10, -4 }, { -9695, 10, -4 }, { -6475, 10, -4 }, { 4704, 10, -3 }, { 33592, 10, -4 }, { 7005, 10, -3 }, { 5694, 10, -3 }, { 75301, 10, -4 }, { -70486, 10, -4 }, { -57528, 10, -4 }, { -5593, 10, -3 }, { -45523, 10, -4 }, { -32064, 10, -4 }, { -48358, 10, -4 } }, y { { -5224, 10, -4 }, { -26828, 10, -4 }, { 13324, 10, -4 }, { 25434, 10, -4 }, { 22874, 10, -4 }, { 643, 10, -4 }, { 977, 10, -3 }, { 3071, 10, -3 }, { -1238, 10, -4 }, { 12757, 10, -4 }, { -8151, 10, -4 }, { -527, 10, -4 }, { 8282, 10, -4 }, { -13499, 10, -4 }, { 43702, 10, -4 }, { -3969, 10, -4 }, { -1482, 10, -3 }, { -4904, 10, -4 }, { 4461, 10, -4 }, { -18516, 10, -4 }, { 212, 10, -4 }, { -22766, 10, -4 }, { -13402, 10, -4 }, { -9282, 10, -4 }, { -29042, 10, -4 }, { 32884, 10, -4 }, { 31195, 10, -4 }, { 2211, 10, -3 }, { 3249, 10, -3 }, { 23353, 10, -4 }, { 21942, 10, -4 }, { -18919, 10, -4 }, { 16676, 10, -4 }, { -22089, 10, -4 }, { 42136, 10, -4 }, { 48409, 10, -4 }, { 508, 10, -2 }, { 15168, 10, -4 }, { -26111, 10, -4 }, { 7497, 10, -4 }, { -33365, 10, -4 }, { -16712, 10, -4 }, { -9905, 10, -4 }, { -1941, 10, -4 }, { -19137, 10, -4 }, { -38995, 10, -4 }, { -28653, 10, -4 }, { -2164, 10, -3 } }, z { { 2235, 10, -4 }, { -4737, 10, -4 }, { 1714, 10, -4 }, { 1814, 10, -4 }, { 8881, 10, -4 }, { 1222, 10, -4 }, { 4799, 10, -4 }, { -12422, 10, -4 }, { 1364, 10, -4 }, { 1776, 10, -4 }, { 704, 10, -4 }, { 1106, 10, -4 }, { 515, 10, -3 }, { -182, 10, -3 }, { -1243, 10, -3 }, { 1909, 10, -4 }, { -157, 10, -3 }, { 899, 10, -4 }, { 1384, 10, -4 }, { 206, 10, -4 }, { 1177, 10, -4 }, { 0, 10, 0 }, { 485, 10, -4 }, { 14601, 10, -4 }, { -18447, 10, -4 }, { 7651, 10, -4 }, { 7691, 10, -4 }, { 19686, 10, -4 }, { -17027, 10, -4 }, { -1877, 10, -3 }, { 2194, 10, -4 }, { 219, 10, -4 }, { 7972, 10, -4 }, { -4551, 10, -4 }, { -105, 10, -2 }, { -22297, 10, -4 }, { -5087, 10, -4 }, { 1929, 10, -4 }, { -189, 10, -4 }, { 1555, 10, -4 }, { -54, 10, -3 }, { 324, 10, -4 }, { 13238, 10, -4 }, { 22436, 10, -4 }, { 1757, 10, -3 }, { -19354, 10, -4 }, { -24632, 10, -4 }, { -21934, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042BABCA00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 827626, 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 { 40714, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release 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Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 4, 8, 2, 5, 1, 3, 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 { "32", "1 -0.36", "10 -0.3", "11 -0.15", "12 -0.05", "13 -0.15", "14 -0.15", "16 0.08", "17 0.08", "18 0.05", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "3 0.05", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 0.26", "40 0.15", "41 0.15", "42 0.15", "5 0.14", "6 -0.2", "7 -0.14", "9 0.05" } }, { 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 { 44, 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 { "8", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 cation", "5 3 6 10 11 12 rings", "6 18 19 20 21 22 23 rings", "6 3 4 5 6 7 9 rings", "6 7 9 13 14 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }