PC-Compounds ::= { { id { id cid 60186680 }, 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, 74, 75 }, element { s, f, o, o, o, o, 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, 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, 1, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41 }, aid2 { 4, 5, 9, 27, 42, 23, 61, 24, 29, 38, 15, 18, 24, 19, 20, 17, 22, 54, 24, 32, 60, 13, 14, 15, 16, 19, 43, 44, 20, 45, 46, 47, 48, 17, 21, 18, 23, 49, 50, 51, 52, 53, 22, 25, 26, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 33, 62, 34, 63, 36, 37, 35, 39, 35, 64, 65, 40, 66, 41, 67, 68, 69, 70, 71, 72, 73, 42, 74, 42, 75 }, order { double, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 8, top 23, bottom 17, below 49, parity counterclockwise, 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, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -22108, 10, -4 }, { -32935, 10, -4 }, { 28052, 10, -4 }, { -18753, 10, -4 }, { -26068, 10, -4 }, { -21086, 10, -4 }, { 74844, 10, -4 }, { 1393, 10, -4 }, { -9327, 10, -4 }, { 38283, 10, -4 }, { -7201, 10, -4 }, { 8434, 10, -4 }, { 2687, 10, -4 }, { 8343, 10, -4 }, { -401, 10, -4 }, { 22462, 10, -4 }, { 24949, 10, -4 }, { 15084, 10, -4 }, { -10642, 10, -4 }, { -5215, 10, -4 }, { 34919, 10, -4 }, { 44607, 10, -4 }, { 17336, 10, -4 }, { -9896, 10, -4 }, { 39021, 10, -4 }, { 5807, 10, -3 }, { -34813, 10, -4 }, { 52448, 10, -4 }, { 61833, 10, -4 }, { -43355, 10, -4 }, { -36308, 10, -4 }, { -13777, 10, -4 }, { -53392, 10, -4 }, { -46347, 10, -4 }, { -54887, 10, -4 }, { -9777, 10, -4 }, { -24249, 10, -4 }, { 83978, 10, -4 }, { -62525, 10, -4 }, { -16246, 10, -4 }, { -30718, 10, -4 }, { -26718, 10, -4 }, { 9867, 10, -4 }, { 1526, 10, -4 }, { 11372, 10, -4 }, { 15698, 10, -4 }, { -10975, 10, -4 }, { 2368, 10, -4 }, { 16417, 10, -4 }, { -13282, 10, -4 }, { -18525, 10, -4 }, { -12631, 10, -4 }, { -4182, 10, -4 }, { 42802, 10, -4 }, { 19692, 10, -4 }, { 8475, 10, -4 }, { 31922, 10, -4 }, { 64856, 10, -4 }, { 55481, 10, -4 }, { 525, 10, -4 }, { 29285, 10, -4 }, { -42251, 10, -4 }, { -29769, 10, -4 }, { -47505, 10, -4 }, { -62651, 10, -4 }, { -1632, 10, -4 }, { -27627, 10, -4 }, { 81504, 10, -4 }, { 84789, 10, -4 }, { 93856, 10, -4 }, { -57881, 10, -4 }, { -64796, 10, -4 }, { -72076, 10, -4 }, { -13135, 10, -4 }, { -38836, 10, -4 } }, y { { -41649, 10, -4 }, { 71498, 10, -4 }, { 28679, 10, -4 }, { -5522, 10, -3 }, { -38375, 10, -4 }, { 15234, 10, -4 }, { -14384, 10, -4 }, { 12164, 10, -4 }, { -31246, 10, -4 }, { 10458, 10, -4 }, { 33826, 10, -4 }, { -10687, 10, -4 }, { -9845, 10, -4 }, { -25501, 10, -4 }, { -2454, 10, -4 }, { -477, 10, -3 }, { 7756, 10, -4 }, { 17383, 10, -4 }, { -17106, 10, -4 }, { -32287, 10, -4 }, { -9534, 10, -4 }, { 13, 10, -3 }, { 1958, 10, -3 }, { 20156, 10, -4 }, { -20977, 10, -4 }, { -1218, 10, -4 }, { -36037, 10, -4 }, { -22456, 10, -4 }, { -12726, 10, -4 }, { -25744, 10, -4 }, { -41897, 10, -4 }, { 43451, 10, -4 }, { -2131, 10, -3 }, { -37465, 10, -4 }, { -2717, 10, -3 }, { 56808, 10, -4 }, { 39569, 10, -4 }, { -4057, 10, -4 }, { -10303, 10, -4 }, { 66283, 10, -4 }, { 49043, 10, -4 }, { 624, 10, -2 }, { -14275, 10, -4 }, { 623, 10, -4 }, { -26253, 10, -4 }, { -31313, 10, -4 }, { -5046, 10, -4 }, { -4902, 10, -4 }, { 26832, 10, -4 }, { -16789, 10, -4 }, { -11983, 10, -4 }, { -27669, 10, -4 }, { -42815, 10, -4 }, { 18947, 10, -4 }, { 10263, 10, -4 }, { 24028, 10, -4 }, { -28671, 10, -4 }, { 6774, 10, -4 }, { -31323, 10, -4 }, { 37468, 10, -4 }, { 29978, 10, -4 }, { -21074, 10, -4 }, { -49916, 10, -4 }, { -42021, 10, -4 }, { -23795, 10, -4 }, { 59966, 10, -4 }, { 29323, 10, -4 }, { 5425, 10, -4 }, { -3042, 10, -4 }, { -7044, 10, -4 }, { -596, 10, -4 }, { -1099, 10, -3 }, { -10766, 10, -4 }, { 76682, 10, -4 }, { 46024, 10, -4 } }, z { { -12798, 10, -4 }, { -23203, 10, -4 }, { 3144, 10, -3 }, { -9079, 10, -4 }, { -26323, 10, -4 }, { 7511, 10, -4 }, { -1291, 10, -3 }, { 12236, 10, -4 }, { -8084, 10, -4 }, { 7844, 10, -4 }, { 834, 10, -3 }, { 3501, 10, -4 }, { -10884, 10, -4 }, { 8109, 10, -4 }, { 1352, 10, -3 }, { 3721, 10, -4 }, { 9054, 10, -4 }, { 14855, 10, -4 }, { -12596, 10, -4 }, { 6205, 10, -4 }, { -1594, 10, -4 }, { 1338, 10, -4 }, { 29804, 10, -4 }, { 9142, 10, -4 }, { -8791, 10, -4 }, { -2265, 10, -4 }, { -1904, 10, -4 }, { -12479, 10, -4 }, { -921, 10, -3 }, { -5861, 10, -4 }, { 10666, 10, -4 }, { 281, 10, -4 }, { 2752, 10, -4 }, { 19278, 10, -4 }, { 15323, 10, -4 }, { 706, 10, -4 }, { -8078, 10, -4 }, { -9262, 10, -4 }, { -1475, 10, -4 }, { -723, 10, -3 }, { -16011, 10, -4 }, { -15588, 10, -4 }, { -17923, 10, -4 }, { -13969, 10, -4 }, { 18632, 10, -4 }, { 2468, 10, -4 }, { 12589, 10, -4 }, { 23865, 10, -4 }, { 9471, 10, -4 }, { -23218, 10, -4 }, { -7018, 10, -4 }, { 12773, 10, -4 }, { 9041, 10, -4 }, { 10955, 10, -4 }, { 35067, 10, -4 }, { 3446, 10, -3 }, { -1166, 10, -3 }, { 45, 10, -3 }, { -17993, 10, -4 }, { 13827, 10, -4 }, { 40997, 10, -4 }, { -15614, 10, -4 }, { 13972, 10, -4 }, { 29068, 10, -4 }, { 22137, 10, -4 }, { 7174, 10, -4 }, { -9035, 10, -4 }, { -14155, 10, -4 }, { 1614, 10, -4 }, { -12924, 10, -4 }, { 531, 10, -4 }, { -12168, 10, -4 }, { 3867, 10, -4 }, { -6903, 10, -4 }, { -22565, 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 "0396603800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source 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"Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4495, 10, -1 } } } } }, 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, 115, 125, 71, 85, 146, 132, 105, 91, 100, 59, 17, 141, 60, 93, 37, 88, 42, 137, 44, 39, 109, 102, 114, 145, 140, 80, 134, 72, 90, 64, 123, 101, 13, 96, 151, 36, 142, 128, 103, 62, 149, 154, 104, 51, 138, 98, 133, 139, 111, 77, 117, 14, 76, 135, 86, 41, 152, 84, 74, 49, 12, 16, 52, 73, 32, 92, 130, 69, 143, 21, 61, 58, 25, 54, 11, 70, 87, 48, 46, 28, 121, 33, 97, 157, 126, 156, 99, 4, 122, 47, 22, 20, 83, 35, 108, 78, 2, 19, 129, 29, 8, 15, 9, 40, 53, 7, 81, 95, 50, 79, 18, 94, 6, 113, 107, 124, 112, 147, 65, 27, 120, 127, 89, 119, 34, 66, 136, 31, 68, 75, 26, 116, 144, 110, 82, 56, 153, 55, 131, 118, 63, 148, 23, 57, 150, 45, 30, 3, 106, 38, 67, 155, 24, 5, 43, 10 } } } } }, 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 { "53", "1 1.45", "10 0.03", "11 -0.55", "12 0.18", "15 0.3", "16 -0.18", "17 -0.33", "18 0.48", "19 0.36", "2 -0.19", "20 0.36", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.15", "29 0.08", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.12", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "39 0.14", "4 -0.65", "40 -0.15", "41 -0.15", "42 0.19", "5 -0.65", "54 0.27", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.37", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.36", "74 0.15", "75 0.15", "8 -0.66", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source 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