PC-Compounds ::= { { id { id cid 54664571 }, 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 }, element { o, o, o, o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 18, 50, 19, 21, 31, 32, 9, 11, 13, 14, 15, 21, 19, 24, 25, 9, 10, 14, 33, 15, 34, 11, 18, 35, 19, 36, 13, 16, 17, 37, 38, 39, 40, 41, 20, 17, 42, 43, 44, 45, 46, 47, 23, 48, 22, 23, 26, 49, 51, 52, 53, 54, 55, 56, 27, 28, 29, 57, 30, 58, 31, 59, 31, 60, 61, 62, 63 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 18, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 19, bottom 10, below 36, 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 }, conformers { { x { { 23246, 10, -4 }, { 30181, 10, -4 }, { -23399, 10, -4 }, { -78354, 10, -4 }, { 27304, 10, -4 }, { -358, 10, -3 }, { 52731, 10, -4 }, { 19111, 10, -4 }, { 17872, 10, -4 }, { 25827, 10, -4 }, { 35354, 10, -4 }, { 27872, 10, -4 }, { 35472, 10, -4 }, { 4931, 10, -4 }, { 3431, 10, -4 }, { 26647, 10, -4 }, { 3533, 10, -3 }, { 32942, 10, -4 }, { 39095, 10, -4 }, { -2627, 10, -4 }, { -17095, 10, -4 }, { -23922, 10, -4 }, { -16661, 10, -4 }, { 62419, 10, -4 }, { 58298, 10, -4 }, { -38182, 10, -4 }, { -47124, 10, -4 }, { -42742, 10, -4 }, { -60623, 10, -4 }, { -56241, 10, -4 }, { -65181, 10, -4 }, { -82334, 10, -4 }, { 25489, 10, -4 }, { 19748, 10, -4 }, { 18255, 10, -4 }, { 43943, 10, -4 }, { 20023, 10, -4 }, { 44318, 10, -4 }, { 3936, 10, -3 }, { 2462, 10, -4 }, { 2766, 10, -4 }, { 31547, 10, -4 }, { 173, 10, -2 }, { 31818, 10, -4 }, { 46061, 10, -4 }, { 38268, 10, -4 }, { 4007, 10, -3 }, { 2349, 10, -4 }, { -21048, 10, -4 }, { 28008, 10, -4 }, { 67676, 10, -4 }, { 57675, 10, -4 }, { 69614, 10, -4 }, { 62601, 10, -4 }, { 50497, 10, -4 }, { 66057, 10, -4 }, { -4378, 10, -3 }, { -35898, 10, -4 }, { -67544, 10, -4 }, { -59102, 10, -4 }, { -93114, 10, -4 }, { -77536, 10, -4 }, { -80709, 10, -4 } }, y { { -41099, 10, -4 }, { -1998, 10, -4 }, { -20254, 10, -4 }, { 2764, 10, -4 }, { 5941, 10, -4 }, { -8416, 10, -4 }, { -3535, 10, -4 }, { -1394, 10, -3 }, { 1413, 10, -4 }, { -17418, 10, -4 }, { -5615, 10, -4 }, { 3001, 10, -3 }, { 17159, 10, -4 }, { -1925, 10, -3 }, { 3408, 10, -4 }, { 37172, 10, -4 }, { 4283, 10, -3 }, { -30882, 10, -4 }, { -3556, 10, -4 }, { 14556, 10, -4 }, { -9776, 10, -4 }, { 2822, 10, -4 }, { 14118, 10, -4 }, { -11263, 10, -4 }, { 4199, 10, -4 }, { 2795, 10, -4 }, { 1119, 10, -3 }, { -5614, 10, -4 }, { 11177, 10, -4 }, { -5627, 10, -4 }, { 2769, 10, -4 }, { -6079, 10, -4 }, { -17128, 10, -4 }, { 5509, 10, -4 }, { -17675, 10, -4 }, { -6676, 10, -4 }, { 30675, 10, -4 }, { 18085, 10, -4 }, { 15553, 10, -4 }, { -20897, 10, -4 }, { -28433, 10, -4 }, { 32986, 10, -4 }, { 42212, 10, -4 }, { 51705, 10, -4 }, { 42457, 10, -4 }, { -32644, 10, -4 }, { -31533, 10, -4 }, { 2404, 10, -3 }, { 23411, 10, -4 }, { -49576, 10, -4 }, { -4455, 10, -4 }, { -19216, 10, -4 }, { -15868, 10, -4 }, { -2667, 10, -4 }, { 10183, 10, -4 }, { 10854, 10, -4 }, { 17778, 10, -4 }, { -1218, 10, -3 }, { 17731, 10, -4 }, { -12393, 10, -4 }, { -4778, 10, -4 }, { -3486, 10, -4 }, { -16556, 10, -4 } }, z { { -3801, 10, -4 }, { 22425, 10, -4 }, { -10618, 10, -4 }, { 9611, 10, -4 }, { -4493, 10, -4 }, { -12126, 10, -4 }, { 17003, 10, -4 }, { -15291, 10, -4 }, { -14828, 10, -4 }, { -2001, 10, -4 }, { -283, 10, -4 }, { -8364, 10, -4 }, { -8992, 10, -4 }, { -16896, 10, -4 }, { -11039, 10, -4 }, { 4764, 10, -4 }, { -6087, 10, -4 }, { -2291, 10, -4 }, { 14038, 10, -4 }, { -6811, 10, -4 }, { -9331, 10, -4 }, { -453, 10, -3 }, { -3483, 10, -4 }, { 9273, 10, -4 }, { 28028, 10, -4 }, { -835, 10, -4 }, { -7479, 10, -4 }, { 9318, 10, -4 }, { -3971, 10, -4 }, { 12827, 10, -4 }, { 6183, 10, -4 }, { 20079, 10, -4 }, { -23636, 10, -4 }, { -24836, 10, -4 }, { 5972, 10, -4 }, { -699, 10, -3 }, { -15781, 10, -4 }, { -2551, 10, -4 }, { -1913, 10, -3 }, { -27447, 10, -4 }, { -1138, 10, -3 }, { 1347, 10, -3 }, { 6895, 10, -4 }, { -11211, 10, -4 }, { -4669, 10, -4 }, { 7105, 10, -4 }, { -10576, 10, -4 }, { -5605, 10, -4 }, { 42, 10, -4 }, { -3919, 10, -4 }, { 2518, 10, -4 }, { 3525, 10, -4 }, { 16114, 10, -4 }, { 3537, 10, -3 }, { 32814, 10, -4 }, { 24138, 10, -4 }, { -15458, 10, -4 }, { 14638, 10, -4 }, { -9188, 10, -4 }, { 20808, 10, -4 }, { 21484, 10, -4 }, { 29578, 10, -4 }, { 1733, 10, -3 } }, data { { urn { label "Conformer", name "ID", 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