PC-Compounds ::= { { id { id cid 54069152 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 10, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 22, bottom 28, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 28, bottom 23, below 67, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 51, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, parity same, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -64455, 10, -4 }, { -47827, 10, -4 }, { 11638, 10, -4 }, { 25654, 10, -4 }, { 4501, 10, -4 }, { 22662, 10, -4 }, { 8275, 10, -4 }, { 11395, 10, -4 }, { 35022, 10, -4 }, { -9781, 10, -4 }, { 5208, 10, -4 }, { -296, 10, -3 }, { -10987, 10, -4 }, { 46481, 10, -4 }, { 40923, 10, -4 }, { -20498, 10, -4 }, { 55032, 10, -4 }, { 66028, 10, -4 }, { -34023, 10, -4 }, { 75428, 10, -4 }, { -44764, 10, -4 }, { -58835, 10, -4 }, { -43762, 10, -4 }, { 86404, 10, -4 }, { 67288, 10, -4 }, { -68063, 10, -4 }, { -52971, 10, -4 }, { -67362, 10, -4 }, { -3565, 10, -3 }, { 30469, 10, -4 }, { 9364, 10, -4 }, { 23064, 10, -4 }, { 29569, 10, -4 }, { 7729, 10, -4 }, { 176, 10, -3 }, { 17254, 10, -4 }, { 15809, 10, -4 }, { 29749, 10, -4 }, { 6484, 10, -4 }, { -5554, 10, -4 }, { 9599, 10, -4 }, { -8274, 10, -4 }, { -2561, 10, -4 }, { -6993, 10, -4 }, { -21091, 10, -4 }, { 42598, 10, -4 }, { 52969, 10, -4 }, { 49745, 10, -4 }, { 33827, 10, -4 }, { 43932, 10, -4 }, { -186, 10, -2 }, { 59851, 10, -4 }, { 48802, 10, -4 }, { 61317, 10, -4 }, { 72137, 10, -4 }, { -36018, 10, -4 }, { 80269, 10, -4 }, { -58765, 10, -4 }, { -62888, 10, -4 }, { 8215, 10, -3 }, { 93108, 10, -4 }, { 92436, 10, -4 }, { 61269, 10, -4 }, { 73914, 10, -4 }, { 60604, 10, -4 }, { -78404, 10, -4 }, { -53311, 10, -4 }, { -72024, 10, -4 }, { -73085, 10, -4 }, { -35275, 10, -4 }, { -29538, 10, -4 }, { -65399, 10, -4 }, { -38796, 10, -4 } }, y { { 8461, 10, -4 }, { -13874, 10, -4 }, { 13753, 10, -4 }, { 7189, 10, -4 }, { 3919, 10, -4 }, { -7961, 10, -4 }, { -9811, 10, -4 }, { 27808, 10, -4 }, { 1192, 10, -3 }, { 8003, 10, -4 }, { 14297, 10, -4 }, { 3237, 10, -3 }, { 22034, 10, -4 }, { 1959, 10, -4 }, { 25589, 10, -4 }, { 308, 10, -4 }, { -1093, 10, -4 }, { -11479, 10, -4 }, { 4604, 10, -4 }, { -145, 10, -2 }, { -3101, 10, -4 }, { 1894, 10, -4 }, { -16636, 10, -4 }, { -24494, 10, -4 }, { -19855, 10, -4 }, { -514, 10, -4 }, { -198, 10, -2 }, { -15047, 10, -4 }, { -25943, 10, -4 }, { 8914, 10, -4 }, { 4512, 10, -4 }, { -11885, 10, -4 }, { -13823, 10, -4 }, { -17612, 10, -4 }, { -12853, 10, -4 }, { 27874, 10, -4 }, { 35297, 10, -4 }, { 12986, 10, -4 }, { 4951, 10, -4 }, { 16244, 10, -4 }, { 2233, 10, -3 }, { 34578, 10, -4 }, { 41795, 10, -4 }, { 21834, 10, -4 }, { 25988, 10, -4 }, { -7376, 10, -4 }, { 6113, 10, -4 }, { 27822, 10, -4 }, { 33626, 10, -4 }, { 26192, 10, -4 }, { -9308, 10, -4 }, { 8126, 10, -4 }, { -4589, 10, -4 }, { -2082, 10, -3 }, { -7982, 10, -4 }, { 14448, 10, -4 }, { -5155, 10, -4 }, { 12589, 10, -4 }, { -3353, 10, -4 }, { -34129, 10, -4 }, { -26228, 10, -4 }, { -20716, 10, -4 }, { -28539, 10, -4 }, { -22937, 10, -4 }, { -12217, 10, -4 }, { 1817, 10, -4 }, { -30608, 10, -4 }, { -21519, 10, -4 }, { -15965, 10, -4 }, { -3597, 10, -3 }, { -2416, 10, -3 }, { 17515, 10, -4 }, { -17237, 10, -4 } }, z { { 11996, 10, -4 }, { 20803, 10, -4 }, { 1753, 10, -4 }, { 218, 10, -3 }, { -785, 10, -3 }, { 2913, 10, -4 }, { -2257, 10, -4 }, { -4589, 10, -4 }, { 13203, 10, -4 }, { -10251, 10, -4 }, { 1585, 10, -3 }, { -777, 10, -3 }, { -15842, 10, -4 }, { 16014, 10, -4 }, { 9518, 10, -4 }, { -7898, 10, -4 }, { 3674, 10, -4 }, { 6264, 10, -4 }, { -10434, 10, -4 }, { -5561, 10, -4 }, { -8078, 10, -4 }, { -10461, 10, -4 }, { -2694, 10, -4 }, { -1899, 10, -4 }, { -17377, 10, -4 }, { 1525, 10, -4 }, { 8868, 10, -4 }, { 6381, 10, -4 }, { -7982, 10, -4 }, { -7565, 10, -4 }, { -17735, 10, -4 }, { 13128, 10, -4 }, { -3215, 10, -4 }, { -9924, 10, -4 }, { 6011, 10, -4 }, { -13868, 10, -4 }, { 2022, 10, -4 }, { 22738, 10, -4 }, { 21406, 10, -4 }, { 1542, 10, -3 }, { 2187, 10, -3 }, { 1567, 10, -4 }, { -13363, 10, -4 }, { -26075, 10, -4 }, { -16747, 10, -4 }, { 20224, 10, -4 }, { 23841, 10, -4 }, { 15629, 10, -4 }, { 11558, 10, -4 }, { -99, 10, -3 }, { -3358, 10, -4 }, { 21, 10, -3 }, { -4558, 10, -4 }, { 9598, 10, -4 }, { 14691, 10, -4 }, { -14444, 10, -4 }, { -8662, 10, -4 }, { -12909, 10, -4 }, { -19212, 10, -4 }, { 1107, 10, -4 }, { -10382, 10, -4 }, { 6422, 10, -4 }, { -1449, 10, -3 }, { -25541, 10, -4 }, { -21462, 10, -4 }, { -1259, 10, -4 }, { 10714, 10, -4 }, { -1152, 10, -4 }, { 15692, 10, -4 }, { -3832, 10, -4 }, { -16769, 10, -4 }, { 8575, 10, -4 }, { 22124, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033907A000000002" }, { 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 { 835747, 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 { 50809, 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 { "10076449 9 18408890629525101554", "10190108 129 18334863774958011602", "11456790 92 17917161576485184763", "11672396 43 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2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }