PC-Compounds ::= { { id { id cid 71315585 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 10, 24, 13, 52, 21, 65, 25, 33, 23, 28, 32, 22, 63, 64, 27, 32, 66, 11, 13, 37, 12, 38, 39, 15, 16, 40, 14, 41, 17, 18, 42, 19, 43, 44, 45, 46, 47, 20, 48, 49, 50, 51, 22, 23, 21, 26, 25, 53, 28, 27, 54, 55, 56, 30, 57, 58, 59, 60, 29, 29, 61, 31, 62, 35, 67, 34, 68, 69, 70, 35, 36, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 13, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 15, bottom 16, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 10, bottom 14, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 18, bottom 17, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 20, bottom 25, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 21, bottom 30, below 57, parity clockwise, type tetrahedral }, planar { left 17, ltop 14, lbottom 48, right 20, rtop 26, rbottom 21, parity opposite, type planar }, planar { left 30, ltop 25, lbottom 62, right 31, rtop 35, rbottom 67, parity same, type planar }, planar { left 34, ltop 32, lbottom 36, right 35, rtop 71, 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, 71, 72, 73, 74 }, conformers { { x { { -248, 10, -3 }, { -12245, 10, -4 }, { 44954, 10, -4 }, { 32158, 10, -4 }, { -10557, 10, -4 }, { -47541, 10, -4 }, { -946, 10, -4 }, { -5466, 10, -3 }, { -2254, 10, -4 }, { -10248, 10, -4 }, { -25009, 10, -4 }, { -36234, 10, -4 }, { -6532, 10, -4 }, { 8709, 10, -4 }, { -34138, 10, -4 }, { -39877, 10, -4 }, { 1646, 10, -3 }, { 10994, 10, -4 }, { -32098, 10, -4 }, { 29007, 10, -4 }, { 35138, 10, -4 }, { -41778, 10, -4 }, { -18751, 10, -4 }, { -609, 10, -4 }, { 41502, 10, -4 }, { 3774, 10, -3 }, { -15436, 10, -4 }, { -38829, 10, -4 }, { -2499, 10, -3 }, { 46622, 10, -4 }, { 40012, 10, -4 }, { 4152, 10, -4 }, { 3873, 10, -3 }, { 18932, 10, -4 }, { 25833, 10, -4 }, { 24269, 10, -4 }, { -7392, 10, -4 }, { -26132, 10, -4 }, { -27278, 10, -4 }, { -45171, 10, -4 }, { -11067, 10, -4 }, { 12493, 10, -4 }, { -42883, 10, -4 }, { -25854, 10, -4 }, { -32506, 10, -4 }, { -49479, 10, -4 }, { -40934, 10, -4 }, { 11159, 10, -4 }, { 7085, 10, -4 }, { 6053, 10, -4 }, { 21665, 10, -4 }, { -8682, 10, -4 }, { 27376, 10, -4 }, { 6677, 10, -4 }, { -9825, 10, -4 }, { 346, 10, -3 }, { 50267, 10, -4 }, { 38402, 10, -4 }, { 34135, 10, -4 }, { 47849, 10, -4 }, { -23264, 10, -4 }, { 5729, 10, -3 }, { -57865, 10, -4 }, { -6122, 10, -3 }, { 40543, 10, -4 }, { 3371, 10, -4 }, { 45912, 10, -4 }, { 44931, 10, -4 }, { 44798, 10, -4 }, { 31077, 10, -4 }, { 2037, 10, -3 }, { 17998, 10, -4 }, { 34443, 10, -4 }, { 24264, 10, -4 } }, y { { -24159, 10, -4 }, { -46919, 10, -4 }, { -10935, 10, -4 }, { 848, 10, -4 }, { 3524, 10, -4 }, { 32178, 10, -4 }, { 47524, 10, -4 }, { 6919, 10, -4 }, { 26537, 10, -4 }, { -23111, 10, -4 }, { -22076, 10, -4 }, { -21234, 10, -4 }, { -34934, 10, -4 }, { -3742, 10, -3 }, { -10989, 10, -4 }, { -34896, 10, -4 }, { -24908, 10, -4 }, { -48002, 10, -4 }, { 3412, 10, -4 }, { -21785, 10, -4 }, { -8444, 10, -4 }, { 10894, 10, -4 }, { 9408, 10, -4 }, { -11451, 10, -4 }, { -492, 10, -4 }, { -30967, 10, -4 }, { 22744, 10, -4 }, { 24866, 10, -4 }, { 29835, 10, -4 }, { 13013, 10, -4 }, { 24575, 10, -4 }, { 37913, 10, -4 }, { 2834, 10, -4 }, { 37997, 10, -4 }, { 26756, 10, -4 }, { 50946, 10, -4 }, { -1396, 10, -3 }, { -13108, 10, -4 }, { -30306, 10, -4 }, { -18218, 10, -4 }, { -33347, 10, -4 }, { -41632, 10, -4 }, { -11239, 10, -4 }, { -14387, 10, -4 }, { -38401, 10, -4 }, { -34283, 10, -4 }, { -42459, 10, -4 }, { -17827, 10, -4 }, { -4467, 10, -3 }, { -57433, 10, -4 }, { -50146, 10, -4 }, { -48125, 10, -4 }, { -2195, 10, -4 }, { -12606, 10, -4 }, { -7645, 10, -4 }, { -4199, 10, -4 }, { -6116, 10, -4 }, { -27441, 10, -4 }, { -41282, 10, -4 }, { -31327, 10, -4 }, { 3965, 10, -3 }, { 13181, 10, -4 }, { -2178, 10, -4 }, { 13369, 10, -4 }, { -15539, 10, -4 }, { 1981, 10, -3 }, { 33033, 10, -4 }, { -5823, 10, -4 }, { 11937, 10, -4 }, { 3912, 10, -4 }, { 1828, 10, -3 }, { 54506, 10, -4 }, { 5013, 10, -3 }, { 58574, 10, -4 } }, z { { 18851, 10, -4 }, { 308, 10, -3 }, { -17975, 10, -4 }, { 14414, 10, -4 }, { -16545, 10, -4 }, { 8081, 10, -4 }, { 5037, 10, -4 }, { 1463, 10, -4 }, { -5371, 10, -4 }, { 6834, 10, -4 }, { 11097, 10, -4 }, { 518, 10, -4 }, { -2282, 10, -4 }, { -4154, 10, -4 }, { -10866, 10, -4 }, { -5409, 10, -4 }, { -7649, 10, -4 }, { -15044, 10, -4 }, { -649, 10, -3 }, { -3753, 10, -4 }, { -7874, 10, -4 }, { -849, 10, -4 }, { -9513, 10, -4 }, { 24813, 10, -4 }, { 3744, 10, -4 }, { 4407, 10, -4 }, { -3797, 10, -4 }, { 3431, 10, -4 }, { 2242, 10, -4 }, { -809, 10, -4 }, { -2652, 10, -4 }, { -643, 10, -4 }, { 26845, 10, -4 }, { -3524, 10, -4 }, { -806, 10, -4 }, { -8852, 10, -4 }, { 1582, 10, -4 }, { 17316, 10, -4 }, { 1802, 10, -3 }, { 6144, 10, -4 }, { -12122, 10, -4 }, { 5242, 10, -4 }, { -17524, 10, -4 }, { -17182, 10, -4 }, { -12664, 10, -4 }, { -1066, 10, -3 }, { 2435, 10, -4 }, { -14003, 10, -4 }, { -24726, 10, -4 }, { -12482, 10, -4 }, { -16309, 10, -4 }, { 12049, 10, -4 }, { -12486, 10, -4 }, { 32894, 10, -4 }, { 29276, 10, -4 }, { 17692, 10, -4 }, { 7277, 10, -4 }, { 14742, 10, -4 }, { 4602, 10, -4 }, { 21, 10, -3 }, { 6476, 10, -4 }, { -305, 10, -3 }, { -1582, 10, -4 }, { 5692, 10, -4 }, { -25319, 10, -4 }, { -10543, 10, -4 }, { -6073, 10, -4 }, { 29371, 10, -4 }, { 26759, 10, -4 }, { 34583, 10, -4 }, { 322, 10, -3 }, { -17099, 10, -4 }, { -1275, 10, -3 }, { -999, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440308100000001" }, { 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 { 1028125, 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 { 65979, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", 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