PC-Compounds ::= { { id { id cid 71219295 }, 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 }, element { s, f, o, 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, 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, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 33, 34, 34 }, aid2 { 32, 33, 34, 12, 53, 15, 56, 14, 22, 24, 22, 31, 33, 11, 14, 15, 17, 11, 12, 16, 35, 36, 37, 13, 38, 14, 18, 39, 20, 40, 19, 41, 42, 43, 44, 45, 46, 47, 48, 21, 49, 50, 22, 51, 52, 23, 54, 55, 25, 27, 26, 28, 57, 26, 58, 59, 60, 61, 62, 63, 29, 30, 64, 65, 66, 31, 67, 32, 68, 34, 69, 70 }, order { single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 11, top 14, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 11, top 16, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 18, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 20, bottom 9, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 26, bottom 28, below 57, parity clockwise, type tetrahedral }, planar { left 23, ltop 21, lbottom 27, right 25, rtop 26, rbottom 58, parity same, type planar }, planar { left 28, ltop 24, lbottom 29, right 30, rtop 67, rbottom 31, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 70753, 10, -4 }, { 8676, 10, -3 }, { -60307, 10, -4 }, { -24905, 10, -4 }, 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10, -4 }, { 8123, 10, -4 }, { 19901, 10, -4 }, { 13437, 10, -4 }, { -2571, 10, -4 }, { 987, 10, -4 }, { 14324, 10, -4 }, { -1767, 10, -4 }, { 3561, 10, -3 }, { 39728, 10, -4 }, { 24127, 10, -4 }, { 28338, 10, -4 }, { 49504, 10, -4 }, { 7705, 10, -3 }, { 87474, 10, -4 } }, y { { -7844, 10, -4 }, { -13718, 10, -4 }, { 1839, 10, -3 }, { -2915, 10, -3 }, { -27948, 10, -4 }, { -9053, 10, -4 }, { -16133, 10, -4 }, { 34, 10, -3 }, { -13868, 10, -4 }, { 10655, 10, -4 }, { -1715, 10, -4 }, { 6877, 10, -4 }, { -4653, 10, -4 }, { -16569, 10, -4 }, { -26768, 10, -4 }, { 22239, 10, -4 }, { -10842, 10, -4 }, { -8806, 10, -4 }, { 26742, 10, -4 }, { -27658, 10, -4 }, { 32167, 10, -4 }, { -17156, 10, -4 }, { 35737, 10, -4 }, { 2842, 10, -4 }, { 27675, 10, -4 }, { 13889, 10, -4 }, { 49332, 10, -4 }, { -51, 10, -4 }, { -4012, 10, -4 }, { 1103, 10, -4 }, { -1572, 10, -4 }, { -5981, 10, -4 }, { -2657, 10, -4 }, { -1835, 10, -4 }, { 14374, 10, -4 }, { -4571, 10, -4 }, { 1213, 10, -4 }, { 4174, 10, -4 }, { -1458, 10, -4 }, { -35437, 10, -4 }, { 30983, 10, -4 }, { 19259, 10, -4 }, { -7804, 10, -4 }, { -19663, 10, -4 }, { -2787, 10, -4 }, { -16921, 10, -4 }, { -438, 10, -4 }, { -12341, 10, -4 }, { 346, 10, -2 }, { 18521, 10, -4 }, { -27409, 10, -4 }, { -37315, 10, -4 }, { 20783, 10, -4 }, { 24966, 10, -4 }, { 41074, 10, -4 }, { -2979, 10, -3 }, { 5802, 10, -4 }, { 31227, 10, -4 }, { 13274, 10, -4 }, { 12348, 10, -4 }, { 50076, 10, -4 }, { 51471, 10, -4 }, { 57129, 10, -4 }, { 4738, 10, -4 }, { -11438, 10, -4 }, { -8726, 10, -4 }, { 3749, 10, -4 }, { -8153, 10, -4 }, { 1604, 10, -4 }, { 5375, 10, -4 } }, z { { -17131, 10, -4 }, { 9932, 10, -4 }, { -2796, 10, -4 }, { -13494, 10, -4 }, { 478, 10, -4 }, { 8399, 10, -4 }, { -13389, 10, -4 }, { 2568, 10, -4 }, { 4534, 10, -4 }, { -2583, 10, -4 }, { -4237, 10, -4 }, { -5271, 10, -4 }, { 3673, 10, -4 }, { 2442, 10, -4 }, { 597, 10, -4 }, { -11969, 10, -4 }, { 19497, 10, -4 }, { 393, 10, -4 }, { -10998, 10, -4 }, { 4799, 10, -4 }, { 2795, 10, -4 }, { -1366, 10, -4 }, { 352, 10, -3 }, { 4317, 10, -4 }, { 8536, 10, -4 }, { 14277, 10, -4 }, { -1879, 10, -4 }, { 4409, 10, -4 }, { 17847, 10, -4 }, { -6903, 10, -4 }, { -829, 10, -3 }, { -1985, 10, -3 }, { -935, 10, -4 }, { 8077, 10, -4 }, { 7705, 10, -4 }, { -14833, 10, -4 }, { -1846, 10, -4 }, { -15829, 10, -4 }, { 14161, 10, -4 }, { 5309, 10, -4 }, { -10092, 10, -4 }, { -22365, 10, -4 }, { 21612, 10, -4 }, { 25598, 10, -4 }, { 23126, 10, -4 }, { 6962, 10, -4 }, { 1715, 10, -4 }, { -9943, 10, -4 }, { -18501, 10, -4 }, { -13905, 10, -4 }, { 15712, 10, -4 }, { 1645, 10, -4 }, { 6577, 10, -4 }, { 10587, 10, -4 }, { 5069, 10, -4 }, { -15949, 10, -4 }, { -5665, 10, -4 }, { 8494, 10, -4 }, { 23654, 10, -4 }, { 17454, 10, -4 }, { -12476, 10, -4 }, { -985, 10, -4 }, { 3605, 10, -4 }, { 23165, 10, -4 }, { 16976, 10, -4 }, { 24155, 10, -4 }, { -16124, 10, -4 }, { -29476, 10, -4 }, { 17993, 10, -4 }, { 4271, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", 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