PC-Compounds ::= { { id { id cid 56681955 }, 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 { br, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 32, 10, 22, 9, 31, 19, 58, 28, 75, 13, 20, 23, 8, 12, 13, 14, 10, 16, 17, 10, 11, 15, 36, 12, 19, 37, 38, 39, 18, 40, 15, 41, 42, 43, 44, 20, 45, 46, 21, 22, 21, 47, 48, 24, 26, 49, 50, 27, 28, 25, 51, 52, 33, 34, 35, 29, 30, 53, 54, 55, 56, 32, 57, 32, 30, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 13, bottom 12, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 16, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 8, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 19, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 7, bottom 18, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 24, bottom 11, below 26, 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 { { 65088, 10, -4 }, { 17411, 10, -4 }, { -8253, 10, -4 }, { -29751, 10, -4 }, { 45124, 10, -4 }, { 2303, 10, -4 }, { -1181, 10, -4 }, { 7061, 10, -4 }, { -5755, 10, -4 }, { 461, 10, -3 }, { -18855, 10, -4 }, { -16186, 10, -4 }, { 3848, 10, -4 }, { 929, 10, -4 }, { -6, 10, -2 }, { 5312, 10, -4 }, { 21201, 10, -4 }, { 1929, 10, -3 }, { -30689, 10, -4 }, { 7862, 10, -4 }, { 27583, 10, -4 }, { 26645, 10, -4 }, { -10732, 10, -4 }, { -44779, 10, -4 }, { -9498, 10, -4 }, { -28928, 10, -4 }, { 40893, 10, -4 }, { 39747, 10, -4 }, { -20838, 10, -4 }, { -8061, 10, -4 }, { 1778, 10, -4 }, { 46995, 10, -4 }, { -46591, 10, -4 }, { -4673, 10, -3 }, { -56254, 10, -4 }, { 685, 10, -4 }, { -21356, 10, -4 }, { -18945, 10, -4 }, { -22158, 10, -4 }, { -1441, 10, -4 }, { -6369, 10, -4 }, { 10637, 10, -4 }, { -6785, 10, -4 }, { 9301, 10, -4 }, { -4805, 10, -4 }, { 12113, 10, -4 }, { 19994, 10, -4 }, { 23765, 10, -4 }, { 18702, 10, -4 }, { 4428, 10, -4 }, { -16138, 10, -4 }, { -17062, 10, -4 }, { -4269, 10, -4 }, { -37603, 10, -4 }, { -29309, 10, -4 }, { -21128, 10, -4 }, { 46325, 10, -4 }, { -35078, 10, -4 }, { -29582, 10, -4 }, { -22946, 10, -4 }, { -1572, 10, -4 }, { -8228, 10, -4 }, { 99, 10, -4 }, { 501, 10, -4 }, { 12082, 10, -4 }, { -56895, 10, -4 }, { -40294, 10, -4 }, { -44787, 10, -4 }, { -39991, 10, -4 }, { -56913, 10, -4 }, { -45326, 10, -4 }, { -56793, 10, -4 }, { -65977, 10, -4 }, { -55422, 10, -4 }, { 54322, 10, -4 } }, y { { -8771, 10, -4 }, { -20264, 10, -4 }, { -33011, 10, -4 }, { -12672, 10, -4 }, { -2655, 10, -3 }, { 29764, 10, -4 }, { 525, 10, -3 }, { 1294, 10, -4 }, { -19644, 10, -4 }, { -1318, 10, -3 }, { -11175, 10, -4 }, { 3463, 10, -4 }, { 19648, 10, -4 }, { -4875, 10, -4 }, { -19386, 10, -4 }, { 11376, 10, -4 }, { 315, 10, -4 }, { 1961, 10, -3 }, { -17252, 10, -4 }, { 2592, 10, -3 }, { 9062, 10, -4 }, { -11723, 10, -4 }, { 36113, 10, -4 }, { -12776, 10, -4 }, { 50599, 10, -4 }, { -32551, 10, -4 }, { 6292, 10, -4 }, { -14726, 10, -4 }, { 5989, 10, -3 }, { 60669, 10, -4 }, { -41893, 10, -4 }, { -5417, 10, -4 }, { 2561, 10, -4 }, { -16809, 10, -4 }, { -19151, 10, -4 }, { -13643, 10, -4 }, { -10952, 10, -4 }, { 10068, 10, -4 }, { 6864, 10, -4 }, { 23132, 10, -4 }, { -2755, 10, -4 }, { -3829, 10, -4 }, { -24801, 10, -4 }, { -24019, 10, -4 }, { 10604, 10, -4 }, { 8905, 10, -4 }, { 17654, 10, -4 }, { 29503, 10, -4 }, { 27584, 10, -4 }, { 32544, 10, -4 }, { 35176, 10, -4 }, { 3127, 10, -3 }, { 5243, 10, -3 }, { -3686, 10, -3 }, { -37347, 10, -4 }, { -36322, 10, -4 }, { 12937, 10, -4 }, { -18526, 10, -4 }, { 55913, 10, -4 }, { 6788, 10, -3 }, { 69162, 10, -4 }, { 57232, 10, -4 }, { -51396, 10, -4 }, { -44204, 10, -4 }, { -39203, 10, -4 }, { 5355, 10, -4 }, { 7962, 10, -4 }, { 6316, 10, -4 }, { -11481, 10, -4 }, { -14438, 10, -4 }, { -27551, 10, -4 }, { -29996, 10, -4 }, { -1524, 10, -3 }, { -16975, 10, -4 }, { -26916, 10, -4 } }, z { { 8604, 10, -4 }, { -12168, 10, -4 }, { -6129, 10, -4 }, { 18308, 10, -4 }, { -7623, 10, -4 }, { -155, 10, -3 }, { 5333, 10, -4 }, { -7113, 10, -4 }, { -2044, 10, -4 }, { -11664, 10, -4 }, { -2896, 10, -4 }, { 1756, 10, -4 }, { 9089, 10, -4 }, { 17205, 10, -4 }, { 1242, 10, -3 }, { -18677, 10, -4 }, { -2855, 10, -4 }, { 12845, 10, -4 }, { 4693, 10, -4 }, { -14525, 10, -4 }, { 58, 10, -2 }, { -6678, 10, -4 }, { -2416, 10, -4 }, { -915, 10, -4 }, { -5871, 10, -4 }, { 5095, 10, -4 }, { 89, 10, -2 }, { -3653, 10, -4 }, { -2668, 10, -4 }, { 5162, 10, -4 }, { -1378, 10, -4 }, { 394, 10, -3 }, { 69, 10, -4 }, { -15675, 10, -4 }, { 728, 10, -3 }, { -21909, 10, -4 }, { -13556, 10, -4 }, { -6482, 10, -4 }, { 10254, 10, -4 }, { 18058, 10, -4 }, { 25126, 10, -4 }, { 22142, 10, -4 }, { 19615, 10, -4 }, { 13331, 10, -4 }, { -22833, 10, -4 }, { -26942, 10, -4 }, { 23632, 10, -4 }, { 11247, 10, -4 }, { -14175, 10, -4 }, { -22565, 10, -4 }, { 7091, 10, -4 }, { -9938, 10, -4 }, { -15178, 10, -4 }, { 1027, 10, -3 }, { -473, 10, -3 }, { 11691, 10, -4 }, { 15576, 10, -4 }, { 23941, 10, -4 }, { 2333, 10, -4 }, { -9672, 10, -4 }, { 3405, 10, -4 }, { 15432, 10, -4 }, { -6575, 10, -4 }, { 9246, 10, -4 }, { -3516, 10, -4 }, { -248, 10, -3 }, { -703, 10, -3 }, { 10187, 10, -4 }, { -22442, 10, -4 }, { -18998, 10, -4 }, { -17195, 10, -4 }, { 595, 10, -3 }, { 4026, 10, -4 }, { 17972, 10, -4 }, { -4475, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0360E5E300000001" }, { 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 { 198986, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6791, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release 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