PC-Compounds ::= { { id { id cid 6857523 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 2, 3, 8, 18, 4, 7, 19, 5, 11, 20, 6, 13, 21, 9, 12, 22, 10, 15, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 14, 32, 33, 14, 34, 35, 16, 36, 37, 38, 39, 17, 40, 41, 17, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 8, bottom 3, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 7, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 5, bottom 11, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 13, bottom 6, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 12, bottom 9, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 10, bottom 15, below 23, 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 }, conformers { { x { { 7092, 10, -4 }, { -1598, 10, -4 }, { 21483, 10, -4 }, { -16239, 10, -4 }, { 27271, 10, -4 }, { -21972, 10, -4 }, { 4662, 10, -4 }, { 1215, 10, -4 }, { 1942, 10, -3 }, { -13234, 10, -4 }, { 31903, 10, -4 }, { 41864, 10, -4 }, { -25437, 10, -4 }, { 45282, 10, -4 }, { -36433, 10, -4 }, { -39894, 10, -4 }, { -45386, 10, -4 }, { 7089, 10, -4 }, { -1719, 10, -4 }, { 21508, 10, -4 }, { -16129, 10, -4 }, { 26815, 10, -4 }, { -22037, 10, -4 }, { 3763, 10, -4 }, { -781, 10, -4 }, { 7125, 10, -4 }, { 1665, 10, -4 }, { 20189, 10, -4 }, { 23531, 10, -4 }, { -17212, 10, -4 }, { -13502, 10, -4 }, { 31684, 10, -4 }, { 30339, 10, -4 }, { 48337, 10, -4 }, { 43133, 10, -4 }, { -25106, 10, -4 }, { -22003, 10, -4 }, { 50928, 10, -4 }, { 51475, 10, -4 }, { -36715, 10, -4 }, { -4042, 10, -3 }, { -46163, 10, -4 }, { -40428, 10, -4 }, { -55495, 10, -4 }, { -46221, 10, -4 } }, y { { -6337, 10, -4 }, { 5719, 10, -4 }, { -4383, 10, -4 }, { 3954, 10, -4 }, { 8557, 10, -4 }, { -952, 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{ 351, 10, -4 }, { 2085, 10, -4 }, { 2511, 10, -4 }, { -2264, 10, -4 }, { 13157, 10, -4 }, { -13496, 10, -4 }, { -13677, 10, -4 }, { 13399, 10, -4 }, { 1398, 10, -3 }, { -13629, 10, -4 }, { 12882, 10, -4 }, { -2443, 10, -4 }, { 1026, 10, -4 }, { -13718, 10, -4 }, { -12892, 10, -4 }, { 2241, 10, -4 }, { -2308, 10, -4 }, { 12727, 10, -4 }, { -4463, 10, -4 }, { 12122, 10, -4 }, { 4898, 10, -4 }, { -1169, 10, -3 }, { -12843, 10, -4 }, { 2372, 10, -4 }, { -8341, 10, -4 }, { 9222, 10, -4 }, { 13018, 10, -4 }, { -1985, 10, -4 }, { -1321, 10, -4 }, { 13459, 10, -4 }, { 1702, 10, -4 }, { -13201, 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 "0068A33300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 339986, 10, -4 } }, { urn { label "Feature", name 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label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "5 3 5 11 12 14 rings", "6 1 2 3 5 7 9 rings", "6 1 2 4 6 8 10 rings", "6 4 6 13 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }