PC-Compounds ::= { { id { id cid 67474464 }, 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 }, element { cl, o, o, o, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 30, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 29, 14, 47, 19, 34, 20, 21, 54, 25, 55, 22, 30, 60, 31, 34, 17, 27, 28, 31, 58, 59, 14, 15, 17, 41, 20, 21, 16, 42, 43, 18, 19, 44, 22, 45, 20, 25, 23, 46, 24, 24, 26, 29, 31, 26, 30, 48, 49, 50, 51, 52, 53, 32, 33, 33, 56, 57, 35, 36, 37, 38, 61, 39, 62, 40, 63, 40, 64, 65 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 17, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 20, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 18, bottom 19, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 11, top 13, bottom 22, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 16, bottom 23, 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 }, conformers { { x { { 46261, 10, -4 }, { -32353, 10, -4 }, { 16884, 10, -4 }, { -10202, 10, -4 }, { -23461, 10, -4 }, { 13951, 10, -4 }, { -39597, 10, -4 }, { 3888, 10, -3 }, { -45685, 10, -4 }, { 20245, 10, -4 }, { -44669, 10, -4 }, { -23209, 10, -4 }, { -20294, 10, -4 }, { -21926, 10, -4 }, { -7062, 10, -4 }, { 5288, 10, -4 }, { -32041, 10, -4 }, { 4071, 10, -4 }, { 183, 10, -2 }, { -9364, 10, -4 }, { -25705, 10, -4 }, { -34476, 10, -4 }, { 30161, 10, -4 }, { -31167, 10, -4 }, { 14656, 10, -4 }, { 28328, 10, 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-4 }, { 17965, 10, -4 }, { 2465, 10, -4 }, { 114, 10, -2 }, { 687, 10, -4 }, { 20131, 10, -4 }, { 2944, 10, -4 }, { 26191, 10, -4 }, { 8925, 10, -4 }, { -8296, 10, -4 }, { 10089, 10, -4 }, { -3268, 10, -4 }, { 23618, 10, -4 }, { 19706, 10, -4 }, { -2153, 10, -4 }, { 1693, 10, -3 }, { 6523, 10, -4 }, { 25605, 10, -4 }, { -11372, 10, -4 }, { 12512, 10, -4 }, { 22036, 10, -4 }, { -20662, 10, -4 }, { -32423, 10, -4 }, { -44369, 10, -4 }, { -31518, 10, -4 }, { -55411, 10, -4 }, { -42558, 10, -4 }, { -54505, 10, -4 }, { 17617, 10, -4 }, { -2692, 10, -4 }, { -5355, 10, -4 }, { 18361, 10, -4 }, { -582, 10, -3 }, { 1035, 10, -4 }, { 31769, 10, -4 }, { -9497, 10, -4 }, { -7318, 10, -4 }, { 2974, 10, -4 }, { 25799, 10, -4 }, { 12236, 10, -4 }, { 20916, 10, -4 }, { 23444, 10, -4 }, { 33238, 10, -4 }, { 9826, 10, -4 }, { 26622, 10, -4 }, { -10991, 10, -4 }, { -19668, 10, -4 }, { 37971, 10, -4 }, { -45221, 10, -4 }, { -22377, 10, -4 }, { -64711, 10, -4 }, { -41861, 10, -4 }, { -63103, 10, -4 } }, z { { -22264, 10, -4 }, { -1727, 10, -4 }, { -4633, 10, -4 }, { 7823, 10, -4 }, { 24176, 10, -4 }, { 19249, 10, -4 }, { -5298, 10, -4 }, { 19412, 10, -4 }, { 24154, 10, -4 }, { -2369, 10, -3 }, { -18541, 10, -4 }, { 2937, 10, -3 }, { -13439, 10, -4 }, { -126, 10, -4 }, { -13838, 10, -4 }, { -11977, 10, -4 }, { -15895, 10, -4 }, { 292, 10, -4 }, { -12139, 10, -4 }, { 2988, 10, -4 }, { 11446, 10, -4 }, { -3881, 10, -4 }, { -6208, 10, -4 }, { 982, 10, -3 }, { 7903, 10, -4 }, { 3892, 10, -4 }, { -21439, 10, -4 }, { -29655, 10, -4 }, { -10231, 10, -4 }, { 9725, 10, -4 }, { 21715, 10, -4 }, { -4377, 10, -4 }, { 5606, 10, -4 }, { -11705, 10, -4 }, { -2797, 10, -4 }, { -5702, 10, -4 }, { 8486, 10, -4 }, { 2678, 10, -4 }, { 16866, 10, -4 }, { 13962, 10, -4 }, { -21627, 10, -4 }, { -23495, 10, -4 }, { -6164, 10, -4 }, { -20489, 10, -4 }, { -24353, 10, -4 }, { -22777, 10, -4 }, { 6914, 10, -4 }, { -29032, 10, -4 }, { -12439, 10, -4 }, { -25173, 10, -4 }, { -26986, 10, -4 }, { -38513, 10, -4 }, { 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