PC-Compounds ::= { { id { id cid 11556427 }, 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 }, element { f, f, f, f, f, f, f, f, f, f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 35, 36, 39, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 37, 37, 37, 38, 38, 38, 39, 40, 40, 40, 16, 20, 20, 36, 44, 15, 17, 20, 16, 19, 45, 18, 46, 21, 47, 48, 23, 24, 49, 50, 51, 22, 25, 28, 29, 26, 52, 27, 53, 30, 54, 31, 38, 31, 37, 32, 36, 33, 55, 33, 40, 56, 34, 57, 58, 35, 39, 42, 43, 59, 41, 41, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 14, top 19, bottom 16, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 15, bottom 18, below 46, parity clockwise, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 67007, 10, -4 }, { 51088, 10, -4 }, { 6735, 10, -3 }, { 50122, 10, -4 }, { 66734, 10, -4 }, { 66198, 10, -4 }, { -50276, 10, -4 }, { -24285, 10, -4 }, { -20618, 10, -4 }, { -4907, 10, -4 }, { 9602, 10, -4 }, { -11084, 10, -4 }, { -19305, 10, -4 }, { -4454, 10, -4 }, { 8009, 10, -4 }, { 15255, 10, -4 }, { -16311, 10, -4 }, { 3033, 10, -3 }, { 14918, 10, -4 }, { -2963, 10, -4 }, { -22145, 10, -4 }, { -31737, 10, -4 }, { 37141, 10, -4 }, { 37463, 10, -4 }, { -17774, 10, -4 }, { 51085, 10, -4 }, { 51408, 10, -4 }, { -36456, 10, -4 }, { -36958, 10, -4 }, { -22997, 10, -4 }, { 58219, 10, -4 }, { -47494, 10, -4 }, { -32587, 10, -4 }, { -52188, 10, -4 }, { -63992, 10, -4 }, { -30112, 10, -4 }, { 59038, 10, -4 }, { 58366, 10, -4 }, { -45845, 10, -4 }, { -18326, 10, -4 }, { -34808, 10, -4 }, { -61431, 10, -4 }, { -7675, 10, -3 }, { -13529, 10, -4 }, { 6454, 10, -4 }, { 12081, 10, -4 }, { -13616, 10, -4 }, { -23595, 10, -4 }, { 8842, 10, -4 }, { 16446, 10, -4 }, { 24588, 10, -4 }, { 31603, 10, -4 }, { 32088, 10, -4 }, { -1033, 10, -3 }, { -44442, 10, -4 }, { 6909, 10, -3 }, { -52406, 10, -4 }, { -36771, 10, -4 }, { -66155, 10, -4 }, { -3042, 10, -3 }, { -59968, 10, -4 }, { -52497, 10, -4 }, { -69915, 10, -4 }, { -75905, 10, -4 }, { -85392, 10, -4 }, { -78842, 10, -4 }, { -9474, 10, -4 }, { -20512, 10, -4 }, { -5053, 10, -4 } }, y { { 22662, 10, -4 }, { 23236, 10, -4 }, { 8961, 10, -4 }, { -33088, 10, -4 }, { -3243, 10, -3 }, { -18747, 10, -4 }, { -40393, 10, -4 }, { 59902, 10, -4 }, { 53678, 10, -4 }, { 51736, 10, -4 }, { -18264, 10, -4 }, { -26243, 10, -4 }, { -5266, 10, -4 }, { -4337, 10, -4 }, { 296, 10, -3 }, { -5, 10, -1 }, { 925, 10, -4 }, { -4963, 10, -4 }, { 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}, { -23718, 10, -4 }, { -25881, 10, -4 }, { 21106, 10, -4 }, { 7177, 10, -4 }, { 2407, 10, -3 }, { -14601, 10, -4 }, { 433, 10, -4 }, { 20885, 10, -4 }, { 5975, 10, -4 }, { -1138, 10, -4 }, { 4512, 10, -4 }, { -21783, 10, -4 }, { 9352, 10, -4 }, { 8741, 10, -4 }, { -2156, 10, -4 }, { 15798, 10, -4 }, { -1789, 10, -4 }, { 22382, 10, -4 }, { 4321, 10, -4 }, { 8237, 10, -4 }, { -1714, 10, -4 }, { 5904, 10, -4 }, { -9144, 10, -4 }, { 11368, 10, -4 }, { 6244, 10, -4 }, { -8806, 10, -4 }, { -5148, 10, -4 }, { -8535, 10, -4 }, { 4548, 10, -4 }, { -1113, 10, -4 }, { 1579, 10, -4 }, { -5403, 10, -4 }, { -1595, 10, -4 }, { 5618, 10, -4 }, { -15049, 10, -4 }, { -1667, 10, -3 }, { 14459, 10, -4 }, { -11494, 10, -4 }, { 7894, 10, -4 }, { -18223, 10, -4 }, { 20718, 10, -4 }, { 3356, 10, -4 }, { -31718, 10, -4 }, { 5362, 10, -4 }, { -12048, 10, -4 }, { 25975, 10, -4 }, { 17158, 10, -4 }, { 2976, 10, -3 }, { 26244, 10, -4 }, { 21939, 10, -4 }, { 11661, 10, -4 }, { -15096, 10, -4 }, { 19144, 10, -4 }, { -16324, 10, -4 }, { -851, 10, -4 }, { 9296, 10, -4 }, { -10825, 10, -4 }, { 1758, 10, -4 }, { -25769, 10, -4 }, { 257, 10, -2 }, { 22507, 10, -4 }, { 25531, 10, -4 }, { 7641, 10, -4 }, { 7993, 10, -4 }, { -7346, 10, -4 }, { -27375, 10, -4 }, { -39926, 10, -4 }, { -36009, 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 "00B0564B00000001" }, { 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 { 1109642, 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 { 35523, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 42, 19, 30, 45, 17, 34, 61, 20, 37, 49, 33, 39, 57, 63, 25, 40, 62, 64, 21, 47, 51, 59, 58, 14, 67, 41, 46, 23, 9, 43, 6, 53, 31, 27, 60, 2, 24, 15, 52, 48, 66, 32, 7, 13, 26, 38, 18, 65, 28, 55, 10, 36, 8, 50, 5, 12, 11, 56, 4, 44, 35, 54, 3, 16, 22 } } } } }, 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 { "47", "1 -0.34", "10 -0.34", "11 -0.43", "12 -0.57", "13 -0.36", "14 -0.66", "15 0.3", "16 0.42", "17 0.44", "18 -0.14", "2 -0.34", "20 0.78", "21 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.14", "29 -0.15", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.14", "35 0.14", "36 0.08", "37 1.16", "38 1.16", "39 0.19", "4 -0.34", "40 1.16", "41 -0.15", "44 0.28", "5 -0.34", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 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