PC-Compounds ::= { { id { id cid 323135 }, 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 { cl, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 12, 3, 6, 8, 7, 9, 5, 6, 10, 7, 11, 16, 17, 12, 32, 13, 33, 14, 34, 15, 35, 13, 36, 15, 37, 38, 18, 19, 20, 21, 22, 23, 24, 25, 26, 39, 27, 40, 28, 41, 29, 42, 30, 43, 30, 44, 31, 45, 31, 46, 47, 48 }, order { single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, triple, triple, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, 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, 48 }, conformers { { x { { 15756, 10, -4 }, { 6711, 10, -4 }, { -7409, 10, -4 }, { 6358, 10, -4 }, { -7761, 10, -4 }, { 13411, 10, -4 }, { -1446, 10, -3 }, { 13756, 10, -4 }, { -141, 10, -2 }, { 1305, 10, -3 }, { -14806, 10, -4 }, { 6957, 10, -4 }, { -6954, 10, -4 }, { 5903, 10, -4 }, { -8007, 10, -4 }, { 27837, 10, -4 }, { -28887, 10, -4 }, { 39725, 10, -4 }, { -40776, 10, -4 }, { 54027, 10, -4 }, { -55078, 10, -4 }, { 61134, 10, -4 }, { 60841, 10, -4 }, { -61877, 10, -4 }, { -62199, 10, -4 }, { 75081, 10, -4 }, { 74788, 10, -4 }, { -75823, 10, -4 }, { -76146, 10, -4 }, { 81907, 10, -4 }, { -82958, 10, -4 }, { 24629, 10, -4 }, { -24942, 10, -4 }, { 23891, 10, -4 }, { -25665, 10, -4 }, { -1239, 10, -3 }, { 11199, 10, -4 }, { -13574, 10, -4 }, { 55952, 10, -4 }, { 55429, 10, -4 }, { -56452, 10, -4 }, { -5703, 10, -3 }, { 80626, 10, -4 }, { 80105, 10, -4 }, { -81128, 10, -4 }, { -81704, 10, -4 }, { 92766, 10, -4 }, { -93818, 10, -4 } }, y { { -49629, 10, -4 }, { -10499, 10, -4 }, { -10702, 10, -4 }, { 14, 10, -1 }, { 13797, 10, -4 }, { 185, 10, -3 }, { 1448, 10, -4 }, { -22652, 10, -4 }, { -23054, 10, -4 }, { 26352, 10, -4 }, { 2595, 10, -3 }, { -34834, 10, -4 }, { -35034, 10, -4 }, { 38332, 10, -4 }, { 38132, 10, -4 }, { 207, 10, -3 }, { 124, 10, -3 }, { 2249, 10, -4 }, { 1066, 10, -4 }, { 2463, 10, -4 }, { 856, 10, -4 }, { -7301, 10, -4 }, { 12433, 10, -4 }, { -10203, 10, -4 }, { 11708, 10, -4 }, { -7092, 10, -4 }, { 12641, 10, -4 }, { -10408, 10, -4 }, { 11501, 10, -4 }, { 2877, 10, -4 }, { 442, 10, -4 }, { -22936, 10, -4 }, { -23807, 10, -4 }, { 27109, 10, -4 }, { 26392, 10, -4 }, { -44447, 10, -4 }, { 47815, 10, -4 }, { 47458, 10, -4 }, { -15139, 10, -4 }, { 20113, 10, -4 }, { -18738, 10, -4 }, { 204, 10, -2 }, { -14694, 10, -4 }, { 20404, 10, -4 }, { -19017, 10, -4 }, { 1995, 10, -3 }, { 3039, 10, -4 }, { 282, 10, -4 } }, z { { -238, 10, -4 }, { -5, 10, -3 }, { -54, 10, -4 }, { 67, 10, -4 }, { 64, 10, -4 }, { 1, 10, -3 }, { 3, 10, -4 }, { -107, 10, -4 }, { -113, 10, -4 }, { 127, 10, -4 }, { 121, 10, -4 }, { -165, 10, -4 }, { -169, 10, -4 }, { 182, 10, -4 }, { 179, 10, -4 }, { 1, 10, -3 }, { 3, 10, -4 }, { 11, 10, -4 }, { 4, 10, -4 }, { 12, 10, -4 }, { 5, 10, -4 }, { 6979, 10, -4 }, { -6956, 10, -4 }, { -5081, 10, -4 }, { 5094, 10, -4 }, { 6982, 10, -4 }, { -6954, 10, -4 }, { -5082, 10, -4 }, { 5095, 10, -4 }, { 15, 10, -4 }, { 7, 10, -4 }, { -105, 10, -4 }, { -12, 10, -3 }, { 131, 10, -4 }, { 123, 10, -4 }, { -215, 10, -4 }, { 228, 10, -4 }, { 223, 10, -4 }, { 12453, 10, -4 }, { -12432, 10, -4 }, { -9079, 10, -4 }, { 9091, 10, -4 }, { 12407, 10, -4 }, { -12377, 10, -4 }, { -9043, 10, -4 }, { 9056, 10, -4 }, { 16, 10, -4 }, { 8, 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 "0004EE3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 880488, 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 { 25426, 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 { "10050765 1 18050568439274156493", "102385 1 17834395614258237520", "10411042 1 18050568448487167919", "10906281 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15 rings" } } }, count { heavy-atom 31, 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 1 } } }