PC-Compounds ::= { { id { id cid 56846649 }, 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, 76, 77, 78, 79, 80, 81 }, element { si, o, o, o, o, n, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 2, 10, 18, 19, 14, 20, 26, 23, 32, 11, 13, 23, 24, 31, 66, 29, 32, 73, 32, 33, 74, 15, 16, 17, 14, 21, 36, 13, 20, 22, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 24, 57, 58, 59, 60, 61, 62, 63, 25, 64, 65, 26, 27, 28, 29, 67, 30, 68, 30, 69, 70, 71, 72, 34, 35, 75, 76, 77, 78, 79, 80, 81 }, order { single, single, single, single, single, 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, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 14, bottom 21, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 13, top 22, bottom 20, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 24, bottom 12, below 57, 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, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 47465, 10, -4 }, { 37391, 10, -4 }, { 5876, 10, -4 }, { -32, 10, -4 }, { -59054, 10, -4 }, { 996, 10, -3 }, { 10634, 10, -4 }, { -47132, 10, -4 }, { -70223, 10, -4 }, { 61071, 10, -4 }, { 21224, 10, -4 }, { 17527, 10, -4 }, { 9306, 10, -4 }, { 29441, 10, -4 }, { 70131, 10, -4 }, { 54919, 10, -4 }, { 69727, 10, -4 }, { 55627, 10, -4 }, { 37833, 10, -4 }, { 9742, 10, -4 }, { 162, 10, -2 }, { 21615, 10, -4 }, { 304, 10, -4 }, { 18224, 10, -4 }, { -10299, 10, -4 }, { -7224, 10, -4 }, { -23623, 10, -4 }, { -17419, 10, -4 }, { -33812, 10, -4 }, { -30717, 10, -4 }, { 1865, 10, -3 }, { -58732, 10, -4 }, { -8357, 10, -3 }, { -87512, 10, -4 }, { -93519, 10, -4 }, { 27652, 10, -4 }, { 26724, 10, -4 }, { -1147, 10, -4 }, { 12878, 10, -4 }, { 36169, 10, -4 }, { 23348, 10, -4 }, { 78097, 10, -4 }, { 75041, 10, -4 }, { 64604, 10, -4 }, { 62785, 10, -4 }, { 4857, 10, -3 }, { 48885, 10, -4 }, { 77529, 10, -4 }, { 63771, 10, -4 }, { 74795, 10, -4 }, { 61156, 10, -4 }, { 62562, 10, -4 }, { 48082, 10, -4 }, { 33197, 10, -4 }, { 29876, 10, -4 }, { 44317, 10, -4 }, { 1008, 10, -4 }, { 9205, 10, -4 }, { 24617, 10, -4 }, { 11231, 10, -4 }, { 12894, 10, -4 }, { 26612, 10, -4 }, { 2868, 10, -3 }, { 21593, 10, -4 }, { 27053, 10, -4 }, { 7634, 10, -4 }, { -26048, 10, -4 }, { -1516, 10, -3 }, { -38055, 10, -4 }, { 21751, 10, -4 }, { 27535, 10, -4 }, { 12678, 10, -4 }, { -48643, 10, -4 }, { -69086, 10, -4 }, { -83581, 10, -4 }, { -87457, 10, -4 }, { -80521, 10, -4 }, { -97538, 10, -4 }, { -93866, 10, -4 }, { -90704, 10, -4 }, { -103605, 10, -4 } }, y { { 801, 10, -3 }, { 12038, 10, -4 }, { -10601, 10, -4 }, { 26147, 10, -4 }, { -14227, 10, -4 }, { 15959, 10, -4 }, { -3812, 10, -3 }, { 5872, 10, -4 }, { 5967, 10, -4 }, { -3758, 10, -4 }, { 25224, 10, -4 }, { -6439, 10, -4 }, { 6423, 10, -4 }, { 23817, 10, -4 }, { -7385, 10, -4 }, { -16741, 10, -4 }, { 285, 10, -3 }, { 2357, 10, -3 }, { -86, 10, -4 }, { -16713, 10, -4 }, { 39496, 10, -4 }, { -12448, 10, -4 }, { 17175, 10, -4 }, { -28865, 10, -4 }, { 6956, 10, -4 }, { -6623, 10, -4 }, { 1116, 10, -3 }, { -16029, 10, -4 }, { 1726, 10, -4 }, { -11833, 10, -4 }, { -49772, 10, -4 }, { -2005, 10, -4 }, { 584, 10, -4 }, { -375, 10, -4 }, { 9047, 10, -4 }, { 22753, 10, -4 }, { -3735, 10, -4 }, { 3909, 10, -4 }, { 1171, 10, -3 }, { 32471, 10, -4 }, { 23661, 10, -4 }, { -14234, 10, -4 }, { 1409, 10, -4 }, { -12431, 10, -4 }, { -23649, 10, -4 }, { -14746, 10, -4 }, { -22052, 10, -4 }, { -4039, 10, -4 }, { 5662, 10, -4 }, { 1187, 10, -3 }, { 28825, 10, -4 }, { 21151, 10, -4 }, { 30401, 10, -4 }, { -9408, 10, -4 }, { 6585, 10, -4 }, { -2293, 10, -4 }, { -20229, 10, -4 }, { 40205, 10, -4 }, { 46178, 10, -4 }, { 43509, 10, -4 }, { -16144, 10, -4 }, { -4953, 10, -4 }, { -20706, 10, -4 }, { -34062, 10, -4 }, { -25532, 10, -4 }, { -33408, 10, -4 }, { 21734, 10, -4 }, { -26585, 10, -4 }, { -19675, 10, -4 }, { -553, 10, -2 }, { -46948, 10, -4 }, { -56563, 10, -4 }, { 15889, 10, -4 }, { 16054, 10, -4 }, { -9536, 10, -4 }, { 9487, 10, -4 }, { -6742, 10, -4 }, { -4639, 10, -4 }, { 19323, 10, -4 }, { 9531, 10, -4 }, { 4834, 10, -4 } }, z { { -13108, 10, -4 }, { -327, 10, -4 }, { -749, 10, -4 }, { -69, 10, -2 }, { -4159, 10, -4 }, { 11585, 10, -4 }, { -318, 10, -4 }, { -1509, 10, -4 }, { -2784, 10, -4 }, { -7613, 10, -4 }, { 117, 10, -2 }, { 20309, 10, -4 }, { 22794, 10, -4 }, { -1096, 10, -4 }, { -19588, 10, -4 }, { -1929, 10, -4 }, { 3343, 10, -4 }, { -19911, 10, -4 }, { -27092, 10, -4 }, { 11696, 10, -4 }, { 13456, 10, -4 }, { 3381, 10, -3 }, { 1521, 10, -4 }, { 7942, 10, -4 }, { 638, 10, -4 }, { -496, 10, -4 }, { 223, 10, -4 }, { -2119, 10, -4 }, { -1178, 10, -4 }, { -2358, 10, -4 }, { -384, 10, -3 }, { -2933, 10, -4 }, { -4058, 10, -4 }, { -1874, 10, -3 }, { 3787, 10, -4 }, { 20244, 10, -4 }, { 15053, 10, -4 }, { 24912, 10, -4 }, { 31719, 10, -4 }, { -1762, 10, -4 }, { -10188, 10, -4 }, { -16431, 10, -4 }, { -23908, 10, -4 }, { -27596, 10, -4 }, { 1341, 10, -4 }, { 6783, 10, -4 }, { -9381, 10, -4 }, { 68, 10, -2 }, { 12114, 10, -4 }, { -283, 10, -4 }, { -12074, 10, -4 }, { -28012, 10, -4 }, { -23929, 10, -4 }, { -23738, 10, -4 }, { -30545, 10, -4 }, { -35615, 10, -4 }, { 174, 10, -2 }, { 21859, 10, -4 }, { 15614, 10, -4 }, { 4583, 10, -4 }, { 39306, 10, -4 }, { 40047, 10, -4 }, { 3259, 10, -3 }, { 16963, 10, -4 }, { 2383, 10, -4 }, { -8848, 10, -4 }, { 1013, 10, -4 }, { -324, 10, -3 }, { -3571, 10, -4 }, { 5087, 10, -4 }, { -9582, 10, -4 }, { -10003, 10, -4 }, { -609, 10, -4 }, { -2495, 10, -4 }, { 166, 10, -4 }, { -23516, 10, -4 }, { -24272, 10, -4 }, { -19831, 10, -4 }, { -2, 10, -4 }, { 14364, 10, -4 }, { 3153, 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 "0363693900000001" }, { 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 { 974692, 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 { 50794, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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