PC-Compounds ::= { { id { id cid 67686397 }, 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 }, element { o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 22, 6, 7, 35, 7, 9, 13, 22, 45, 23, 33, 34, 9, 12, 8, 14, 15, 18, 11, 16, 17, 20, 36, 37, 13, 38, 19, 16, 39, 17, 40, 41, 42, 19, 43, 44, 24, 25, 22, 26, 27, 28, 29, 30, 46, 31, 47, 28, 48, 29, 49, 50, 51, 32, 52, 32, 53, 54, 55, 56, 57, 58, 59, 60 }, order { double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -35474, 10, -4 }, { 10834, 10, -4 }, { 14779, 10, -4 }, { -3797, 10, -3 }, { -98756, 10, -4 }, { -1477, 10, -4 }, { 20215, 10, -4 }, { 34304, 10, -4 }, { 1255, 10, -4 }, { 61544, 10, -4 }, { 76108, 10, -4 }, { -14371, 10, -4 }, { -24847, 10, -4 }, { 38532, 10, -4 }, { 43696, 10, -4 }, { 52152, 10, -4 }, { 57316, 10, -4 }, { -9391, 10, -4 }, { -22422, 10, -4 }, { 81106, 10, -4 }, { -57139, 10, -4 }, { -42408, 10, -4 }, { -84781, 10, -4 }, { 78845, 10, -4 }, { 87963, 10, -4 }, { -63112, 10, -4 }, { -64989, 10, -4 }, { -76932, 10, -4 }, { -7881, 10, -3 }, { 83443, 10, -4 }, { 92559, 10, -4 }, { 903, 10, -2 }, { -107001, 10, -4 }, { -105069, 10, -4 }, { 12531, 10, -4 }, { 78323, 10, -4 }, { 81987, 10, -4 }, { -15454, 10, -4 }, { 31484, 10, -4 }, { 40615, 10, -4 }, { 55244, 10, -4 }, { 64523, 10, -4 }, { -761, 10, -3 }, { -30672, 10, -4 }, { -44936, 10, -4 }, { 73667, 10, -4 }, { 89773, 10, -4 }, { -5718, 10, -3 }, { -60749, 10, -4 }, { -81102, 10, -4 }, { -84469, 10, -4 }, { 81715, 10, -4 }, { 97895, 10, -4 }, { 93885, 10, -4 }, { -117608, 10, -4 }, { -104292, 10, -4 }, { -106189, 10, -4 }, { -115926, 10, -4 }, { -103402, 10, -4 }, { -101392, 10, -4 } }, y { { 14182, 10, -4 }, { -4277, 10, -4 }, { -25745, 10, -4 }, { -8651, 10, -4 }, { 11765, 10, -4 }, { -9894, 10, -4 }, { -14138, 10, -4 }, { -11551, 10, -4 }, { -23298, 10, -4 }, { -6558, 10, -4 }, { -3887, 10, -4 }, { -4566, 10, -4 }, { -13419, 10, -4 }, { -1479, 10, -4 }, { -19127, 10, -4 }, { 1019, 10, -4 }, { -1663, 10, -3 }, { -32049, 10, -4 }, { -2692, 10, -3 }, { 8256, 10, -4 }, { 6335, 10, -4 }, { 4419, 10, -4 }, { 995, 10, -3 }, { 21054, 10, -4 }, { 6632, 10, -4 }, { 16606, 10, -4 }, { -2131, 10, -4 }, { 18414, 10, -4 }, { -323, 10, -4 }, { 32228, 10, -4 }, { 17806, 10, -4 }, { 30604, 10, -4 }, { 297, 10, -3 }, { 22402, 10, -4 }, { 5479, 10, -4 }, { -2588, 10, -4 }, { -12702, 10, -4 }, { 5948, 10, -4 }, { 4493, 10, -4 }, { -27002, 10, -4 }, { 8777, 10, -4 }, { -22591, 10, -4 }, { -42555, 10, -4 }, { -33688, 10, -4 }, { -15865, 10, -4 }, { 2252, 10, -3 }, { -328, 10, -3 }, { 23277, 10, -4 }, { -10007, 10, -4 }, { 26536, 10, -4 }, { -7113, 10, -4 }, { 42192, 10, -4 }, { 16543, 10, -4 }, { 39303, 10, -4 }, { 5637, 10, -4 }, { 3606, 10, -4 }, { -7419, 10, -4 }, { 22525, 10, -4 }, { 21144, 10, -4 }, { 32227, 10, -4 } }, z { { -3354, 10, -4 }, { -339, 10, -3 }, { 791, 10, -4 }, { 1666, 10, -4 }, { 142, 10, -3 }, { -1167, 10, -4 }, { -2111, 10, -4 }, { -3845, 10, -4 }, { 1422, 10, -4 }, { -7197, 10, -4 }, { -8985, 10, -4 }, { -1197, 10, -4 }, { 1553, 10, -4 }, { -1252, 10, -3 }, { 3152, 10, -4 }, { -14195, 10, -4 }, { 1476, 10, -4 }, { 4165, 10, -4 }, { 4189, 10, -4 }, { -1419, 10, -4 }, { -157, 10, -4 }, { -708, 10, -4 }, { 889, 10, -4 }, { -6486, 10, -4 }, { 10617, 10, -4 }, { -7465, 10, -4 }, { 7671, 10, -4 }, { -6941, 10, -4 }, { 8195, 10, -4 }, { 484, 10, -4 }, { 17589, 10, -4 }, { 12521, 10, -4 }, { 9469, 10, -4 }, { -6135, 10, -4 }, { -5457, 10, -4 }, { -1967, 10, -3 }, { -6083, 10, -4 }, { -3317, 10, -4 }, { -18249, 10, -4 }, { 9989, 10, -4 }, { -21137, 10, -4 }, { 7013, 10, -4 }, { 6225, 10, -4 }, { 6316, 10, -4 }, { 3294, 10, -4 }, { -15918, 10, -4 }, { 14687, 10, -4 }, { -13666, 10, -4 }, { 13825, 10, -4 }, { -12814, 10, -4 }, { 14497, 10, -4 }, { -3479, 10, -4 }, { 26964, 10, -4 }, { 17945, 10, -4 }, { 8807, 10, -4 }, { 20067, 10, -4 }, { 6083, 10, -4 }, { -4659, 10, -4 }, { -16891, 10, -4 }, { -2971, 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 "0408CFFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1118457, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50855, 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 { 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32 rings", "6 21 23 26 27 28 29 rings", "6 6 9 12 13 18 19 rings", "6 8 10 14 15 16 17 rings" } } }, count { heavy-atom 34, 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 4 } } }