PC-Compounds ::= { { id { id cid 60183637 }, 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 }, element { s, o, o, o, 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, 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, 1, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32 }, aid2 { 2, 5, 13, 16, 52, 22, 8, 10, 14, 20, 22, 28, 29, 9, 12, 33, 11, 14, 11, 34, 35, 15, 16, 36, 37, 17, 18, 19, 21, 20, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 22, 23, 24, 25, 50, 26, 51, 27, 30, 27, 53, 54, 55, 56, 57, 58, 59, 60, 31, 61, 32, 62, 63, 64, 65 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 13, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 12, below 33, parity clockwise, type tetrahedral }, planar { left 30, ltop 25, lbottom 61, right 31, rtop 62, rbottom 32, parity opposite, 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 }, conformers { { x { { 39324, 10, -4 }, { 38675, 10, -4 }, { 607, 10, -3 }, { -15759, 10, -4 }, { 29375, 10, -4 }, { -15101, 10, -4 }, { -28215, 10, -4 }, { 17015, 10, -4 }, { 6458, 10, -4 }, { 27022, 10, -4 }, { 12246, 10, -4 }, { 14116, 10, -4 }, { 54449, 10, -4 }, { -7144, 10, -4 }, { 4583, 10, -4 }, { 8696, 10, -4 }, { 59031, 10, -4 }, { 514, 10, -2 }, { 65183, 10, -4 }, { -9046, 10, -4 }, { -14115, 10, -4 }, { -17908, 10, -4 }, { -24053, 10, -4 }, { -10915, 10, -4 }, { -30791, 10, -4 }, { -17656, 10, -4 }, { -27592, 10, -4 }, { -304, 10, -2 }, { -3739, 10, -3 }, { -41156, 10, -4 }, { -47871, 10, -4 }, { -58532, 10, -4 }, { 18532, 10, -4 }, { 3192, 10, -3 }, { 301, 10, -2 }, { 5705, 10, -4 }, { 21105, 10, -4 }, { 9029, 10, -4 }, { -799, 10, -4 }, { 15521, 10, -4 }, { 68735, 10, -4 }, { 52191, 10, -4 }, { 60258, 10, -4 }, { 60934, 10, -4 }, { 46118, 10, -4 }, { 46415, 10, -4 }, { 74721, 10, -4 }, { 62425, 10, -4 }, { 66985, 10, -4 }, { -26182, 10, -4 }, { -3281, 10, -4 }, { 2531, 10, -4 }, { -15183, 10, -4 }, { -32746, 10, -4 }, { -37715, 10, -4 }, { -21178, 10, -4 }, { -34351, 10, -4 }, { -36177, 10, -4 }, { -3537, 10, -3 }, { -47631, 10, -4 }, { -4366, 10, -3 }, { -45951, 10, -4 }, { -55709, 10, -4 }, { -60233, 10, -4 }, { -67954, 10, -4 } }, y { { -6812, 10, -4 }, { -21781, 10, -4 }, { -2632, 10, -3 }, { 47081, 10, -4 }, { 224, 10, -4 }, { 14383, 10, -4 }, { 37663, 10, -4 }, { -6484, 10, -4 }, { 4111, 10, -4 }, { 14813, 10, -4 }, { 16406, 10, -4 }, { -18668, 10, -4 }, { -2016, 10, -4 }, { 3477, 10, -4 }, { 27832, 10, -4 }, { -14566, 10, -4 }, { 11712, 10, -4 }, { -1459, 10, -4 }, { -12569, 10, -4 }, { 26223, 10, -4 }, { -8608, 10, -4 }, { 37706, 10, -4 }, { -13734, 10, -4 }, { -15168, 10, -4 }, { -25421, 10, -4 }, { -26854, 10, -4 }, { -31982, 10, -4 }, { 26379, 10, -4 }, { 48862, 10, -4 }, { -30773, 10, -4 }, { -23879, 10, -4 }, { -29778, 10, -4 }, { -9546, 10, -4 }, { 19976, 10, -4 }, { 19309, 10, -4 }, { -23941, 10, -4 }, { -26992, 10, -4 }, { 37456, 10, -4 }, { -9221, 10, -4 }, { -8435, 10, -4 }, { 14333, 10, -4 }, { 1982, 10, -3 }, { 11782, 10, -4 }, { -1352, 10, -4 }, { -10338, 10, -4 }, { 7584, 10, -4 }, { -9786, 10, -4 }, { -22402, 10, -4 }, { -13718, 10, -4 }, { -8555, 10, -4 }, { -11294, 10, -4 }, { -2349, 10, -3 }, { -31947, 10, -4 }, { -41093, 10, -4 }, { 19662, 10, -4 }, { 20923, 10, -4 }, { 30044, 10, -4 }, { 53056, 10, -4 }, { 56656, 10, -4 }, { 45248, 10, -4 }, { -41254, 10, -4 }, { -13331, 10, -4 }, { -28863, 10, -4 }, { -4037, 10, -3 }, { -24425, 10, -4 } }, z { { -1025, 10, -3 }, { -10427, 10, -4 }, { -24006, 10, -4 }, { 10194, 10, -4 }, { 1116, 10, -4 }, { 6139, 10, -4 }, { -7201, 10, -4 }, { 5873, 10, -4 }, { 5134, 10, -4 }, { 869, 10, -4 }, { 2237, 10, -4 }, { -2906, 10, -4 }, { -1548, 10, -4 }, { 7069, 10, -4 }, { 1244, 10, -4 }, { -16467, 10, -4 }, { -656, 10, -3 }, { 13453, 10, -4 }, { -4374, 10, -4 }, { 3257, 10, -4 }, { 10729, 10, -4 }, { 2386, 10, -4 }, { 2391, 10, -4 }, { 22617, 10, -4 }, { 5938, 10, -4 }, { 26166, 10, -4 }, { 17827, 10, -4 }, { -16225, 10, -4 }, { -8771, 10, -4 }, { -275, 10, -3 }, { -12252, 10, -4 }, { -20903, 10, -4 }, { 16287, 10, -4 }, { 9164, 10, -4 }, { -864, 10, -3 }, { 1824, 10, -4 }, { -2626, 10, -4 }, { -983, 10, -4 }, { -15895, 10, -4 }, { -22369, 10, -4 }, { -2175, 10, -4 }, { -3978, 10, -4 }, { -17455, 10, -4 }, { 18931, 10, -4 }, { 17152, 10, -4 }, { 16973, 10, -4 }, { 26, 10, -3 }, { -388, 10, -4 }, { -15128, 10, -4 }, { -693, 10, -3 }, { 2932, 10, -3 }, { -3261, 10, -3 }, { 35435, 10, -4 }, { 20769, 10, -4 }, { -11639, 10, -4 }, { -18328, 10, -4 }, { -25751, 10, -4 }, { -18799, 10, -4 }, { -1381, 10, -4 }, { -7474, 10, -4 }, { -1239, 10, -4 }, { -13975, 10, -4 }, { -31435, 10, -4 }, { -18732, 10, -4 }, { -19381, 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 "0396545500000001" }, { 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 { 1280743, 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 { 45752, 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 { "10254770 206 17036409576208892410", "11115154 58 18270955852291352923", "11991303 11 18116441336203652476", "12160290 23 18048633389056552745", "12166972 35 17558266794127236831", "12293681 4 18261391195476164835", "12597179 24 18124596379824303740", "12788726 201 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TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 359, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 15, 13, 18, 8, 16, 17, 7, 3, 12, 11, 14, 9, 2, 5, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 0.37", "10 0.41", "11 -0.14", "13 0.19", "14 0.31", "15 -0.15", "16 0.28", "2 -0.5", "20 0.4", "22 0.54", "23 -0.15", "24 -0.15", "25 0.03", "26 -0.15", "27 -0.15", "28 0.3", "29 0.3", "3 -0.68", "30 -0.18", "31 -0.29", "32 0.14", "38 0.15", "4 -0.57", "5 -0.6", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "6 -0.62", "61 0.15", "62 0.15", "7 -0.66", "8 0.41", "9 -0.14" } }, { urn { label 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