PC-Compounds ::= { { id { id cid 55617965 }, 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, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 13, 25, 28, 31, 8, 9, 12, 10, 11, 13, 16, 25, 55, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 15, 16, 40, 41, 19, 20, 42, 43, 18, 21, 22, 23, 24, 44, 21, 45, 22, 46, 47, 48, 49, 50, 51, 52, 53, 54, 26, 27, 56, 28, 57, 29, 30, 58, 31, 59, 60 }, order { double, double, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 26, ltop 25, lbottom 56, right 27, rtop 57, rbottom 28, 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 }, conformers { { x { { 6675, 10, -4 }, { -40128, 10, -4 }, { 45932, 10, -4 }, { 90623, 10, -4 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67524, 10, -4 }, { 67536, 10, -4 }, { 9009, 10, -3 }, { 112557, 10, -4 }, { 108597, 10, -4 } }, y { { -28691, 10, -4 }, { 7709, 10, -4 }, { 1879, 10, -4 }, { 4556, 10, -4 }, { -15208, 10, -4 }, { -3217, 10, -4 }, { -16176, 10, -4 }, { -5092, 10, -4 }, { -20112, 10, -4 }, { -4866, 10, -4 }, { -9178, 10, -4 }, { -20194, 10, -4 }, { 3197, 10, -4 }, { -1463, 10, -3 }, { 477, 10, -3 }, { -20955, 10, -4 }, { 7759, 10, -4 }, { 936, 10, -3 }, { -892, 10, -4 }, { 11925, 10, -4 }, { 602, 10, -4 }, { 1342, 10, -3 }, { 2899, 10, -4 }, { 24098, 10, -4 }, { -5073, 10, -4 }, { -2348, 10, -4 }, { 8042, 10, -4 }, { 11728, 10, -4 }, { 22353, 10, -4 }, { 21665, 10, -4 }, { 1067, 10, -3 }, { -6847, 10, -4 }, { 4587, 10, -4 }, { -24112, 10, -4 }, { -28432, 10, -4 }, { -14327, 10, -4 }, { 3133, 10, -4 }, { -1104, 10, -4 }, { -13305, 10, -4 }, { -16854, 10, -4 }, { -3755, 10, -4 }, { -31832, 10, -4 }, { -18963, 10, -4 }, { 4223, 10, -4 }, { -651, 10, -3 }, { 16602, 10, -4 }, { -3877, 10, -4 }, { 19073, 10, -4 }, { 7892, 10, -4 }, { 3422, 10, -4 }, { -7659, 10, -4 }, { 29936, 10, -4 }, { 28794, 10, -4 }, { 24835, 10, -4 }, { -21255, 10, -4 }, { -8893, 10, -4 }, { 14472, 10, -4 }, { 2972, 10, -3 }, { 28347, 10, -4 }, { 6102, 10, -4 } }, z { { -13102, 10, -4 }, { 30259, 10, -4 }, { -18255, 10, -4 }, { 7602, 10, -4 }, { 2397, 10, -4 }, { 13301, 10, -4 }, { -3669, 10, -4 }, { 13019, 10, -4 }, { -1316, 10, -4 }, { 21481, 10, -4 }, { -129, 10, -4 }, { -4172, 10, -4 }, { 18831, 10, -4 }, { 267, 10, -4 }, { 10432, 10, -4 }, { -7721, 10, -4 }, { -5474, 10, -4 }, { -13981, 10, -4 }, { 14427, 10, -4 }, { -152, 10, -3 }, { 6476, 10, -4 }, { -9472, 10, -4 }, { -27868, 10, -4 }, { -15539, 10, -4 }, { -9321, 10, -4 }, { -3243, 10, -4 }, { -7541, 10, -4 }, { -2207, 10, -4 }, { -6014, 10, -4 }, { 1968, 10, -4 }, { 10085, 10, -4 }, { 19482, 10, -4 }, { 8068, 10, -4 }, { -11508, 10, -4 }, { 5444, 10, -4 }, { 26911, 10, -4 }, { 28941, 10, -4 }, { -7176, 10, -4 }, { -264, 10, -3 }, { 10886, 10, -4 }, { -1056, 10, -4 }, { -6371, 10, -4 }, { -18429, 10, -4 }, { -9142, 10, -4 }, { 23707, 10, -4 }, { -4684, 10, -4 }, { 9737, 10, -4 }, { -18716, 10, -4 }, { -3382, 10, -3 }, { -33482, 10, -4 }, { -26942, 10, -4 }, { -21003, 10, -4 }, { -5742, 10, -4 }, { -21024, 10, -4 }, { 3767, 10, -4 }, { 4657, 10, -4 }, { -15458, 10, -4 }, { -13582, 10, -4 }, { 1825, 10, -4 }, { 17744, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0350A9AD00000001" }, { 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 { 668448, 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 { 45672, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, 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release "2019.06.18" }, value fval { 3357, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 44, 18, 62, 45, 34, 41, 46, 29, 49, 66, 28, 24, 30, 56, 72, 14, 2, 21, 47, 53, 27, 48, 68, 74, 33, 36, 20, 26, 65, 43, 75, 70, 60, 42, 57, 69, 71, 55, 51, 16, 17, 64, 13, 73, 31, 54, 63, 22, 19, 4, 5, 39, 15, 3, 23, 9, 50, 32, 12, 25, 11, 59, 35, 37, 10, 52, 38, 61, 58, 8, 6, 7, 40 } } } } }, 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 { "39", "1 -0.57", "10 0.3", "11 0.3", "12 0.57", "13 0.54", "14 0.06", "15 0.09", "16 0.3", "17 -0.14", "18 0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.62", "26 -0.14", "27 -0.11", "28 0.09", "29 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