PC-Compounds ::= { { id { id cid 70394764 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 24, 12, 15, 5, 7, 8, 23, 25, 6, 9, 30, 12, 31, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 13, 40, 41, 14, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 16, 17, 18, 52, 19, 53, 20, 54, 20, 55, 21, 22, 56, 23, 57, 25, 26, 27, 28, 58, 29, 59, 29, 60, 61 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 30, parity any, type tetrahedral }, planar { left 21, ltop 20, lbottom 56, right 22, rtop 57, rbottom 23, 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 }, conformers { { x { { 50215, 10, -4 }, { -34125, 10, -4 }, { -5104, 10, -3 }, { 49449, 10, -4 }, { -56549, 10, -4 }, { -56609, 10, -4 }, { -61259, 10, -4 }, { -45712, 10, -4 }, { -70733, 10, -4 }, { -54721, 10, -4 }, { -3213, 10, -3 }, { -42825, 10, -4 }, { -6515, 10, -3 }, { -26266, 10, -4 }, { -20841, 10, -4 }, { -12915, 10, -4 }, { -15246, 10, -4 }, { 605, 10, -4 }, { -1725, 10, -4 }, { 6201, 10, -4 }, { 20294, 10, -4 }, { 28003, 10, -4 }, { 42239, 10, -4 }, { 6476, 10, -3 }, { 62392, 10, -4 }, { 77359, 10, -4 }, { 73026, 10, -4 }, { 87709, 10, -4 }, { 85593, 10, -4 }, { -50691, 10, -4 }, { -60465, 10, -4 }, { -63456, 10, -4 }, { -68061, 10, -4 }, { -67348, 10, -4 }, { -52543, 10, -4 }, { -44079, 10, -4 }, { -78194, 10, -4 }, { -71448, 10, -4 }, { -74084, 10, -4 }, { -48365, 10, -4 }, { -48277, 10, -4 }, { -32872, 10, -4 }, { -25154, 10, -4 }, { -39142, 10, -4 }, { -4375, 10, -3 }, { -60272, 10, -4 }, { -71487, 10, -4 }, { -71571, 10, -4 }, { -16526, 10, -4 }, { -24843, 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4005, 10, -4 }, { 12306, 10, -4 }, { -11071, 10, -4 }, { -28266, 10, -4 }, { 34988, 10, -4 }, { 21674, 10, -4 }, { 36103, 10, -4 }, { 20134, 10, -4 }, { 33379, 10, -4 }, { 24901, 10, -4 }, { -15639, 10, -4 }, { -22937, 10, -4 }, { -10688, 10, -4 }, { -1762, 10, -3 }, { -14231, 10, -4 }, { 376, 10, -4 }, { 18985, 10, -4 }, { -621, 10, -3 }, { 15787, 10, -4 }, { 3319, 10, -4 } }, z { { -1513, 10, -3 }, { -3634, 10, -4 }, { -118, 10, -4 }, { 7458, 10, -4 }, { -712, 10, -3 }, { 1874, 10, -4 }, { 8297, 10, -4 }, { -9688, 10, -4 }, { -11736, 10, -4 }, { 19441, 10, -4 }, { -14903, 10, -4 }, { 7223, 10, -4 }, { 28475, 10, -4 }, { -24727, 10, -4 }, { -1846, 10, -4 }, { -12794, 10, -4 }, { 1092, 10, -3 }, { -10974, 10, -4 }, { 12738, 10, -4 }, { 1792, 10, -4 }, { 3689, 10, -4 }, { -4963, 10, -4 }, { -2958, 10, -4 }, { -5888, 10, -4 }, { 5924, 10, -4 }, { -8874, 10, -4 }, { 15052, 10, -4 }, { 328, 10, -4 }, { 12142, 10, -4 }, { -16008, 10, -4 }, { -403, 10, -3 }, { 10347, 10, -4 }, { 2623, 10, -4 }, { 1347, 10, -3 }, { -18049, 10, -4 }, { -4952, 10, -4 }, { -372, 10, -3 }, { -17458, 10, -4 }, { -18586, 10, -4 }, { 15468, 10, -4 }, { 25504, 10, -4 }, { -201, 10, -2 }, { -6541, 10, -4 }, { 13453, 10, -4 }, { 13484, 10, -4 }, { 36431, 10, -4 }, { 33169, 10, -4 }, { 2283, 10, -3 }, { -28315, 10, -4 }, { -19999, 10, -4 }, { -33401, 10, -4 }, { -22773, 10, -4 }, { 19658, 10, -4 }, { -19836, 10, -4 }, { 22753, 10, -4 }, { 12933, 10, -4 }, { -14093, 10, -4 }, { -18079, 10, -4 }, { 24312, 10, -4 }, { -1791, 10, -4 }, { 19182, 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 "0432238C00000005" }, { 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 { 692735, 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 { 40667, 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 { "10 15 17530682100179452004", "100830 39 17967806137767991756", "10087517 78 18186796998047952975", "10369192 42 17917992772245832703", "10533779 1 18198061383681628273", "10625338 86 17989489653961068168", "10917259 128 17916299447008664960", "10930396 42 16877950417688125449", "11181472 205 18341902879571547728", "11475781 23 18060428984533306500", "11578821 258 17986948747732193280", "12082328 90 17703790314652661631", "12760667 363 9439400229179376701", "12988421 55 18334297518439305227", "14251764 18 17676765457488419150", "14294032 229 18337957775468834904", "14849402 71 17459193040138487076", "14856354 85 17968097581142788975", "15021287 119 16732983145578627590", "15183329 4 18334573568634521712", "15461852 350 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