PC-Compounds ::= { { id { id cid 67195370 }, 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 }, element { f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36, 37, 37 }, aid2 { 33, 38, 39, 39, 39, 15, 50, 22, 11, 14, 16, 16, 21, 20, 22, 27, 12, 15, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 17, 19, 49, 22, 23, 25, 26, 20, 24, 21, 51, 29, 30, 28, 31, 52, 53, 54, 55, 56, 57, 58, 59, 60, 34, 36, 32, 61, 33, 62, 37, 63, 35, 39, 35, 38, 64, 65, 66, 67, 68, 38, 69 }, order { single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 40, 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, 66, 67, 68, 69 }, conformers { { x { { 54493, 10, -4 }, { 24696, 10, -4 }, { 37176, 10, -4 }, { 57973, 10, -4 }, { 43116, 10, -4 }, { -62739, 10, -4 }, { -433, 10, -4 }, { -51748, 10, -4 }, { -36982, 10, -4 }, { -397, 10, -4 }, { -63244, 10, -4 }, { -72711, 10, -4 }, { -70024, 10, -4 }, { -54966, 10, -4 }, { -69661, 10, -4 }, { -38989, 10, -4 }, { -2899, 10, -3 }, { 19624, 10, -4 }, { -16101, 10, -4 }, { -1364, 10, -3 }, { -24326, 10, -4 }, { 5401, 10, -4 }, { 30371, 10, -4 }, { -5467, 10, -4 }, { 18695, 10, -4 }, { 2377, 10, -3 }, { 623, 10, -3 }, { 2043, 10, -4 }, { 32812, 10, -4 }, { 37697, 10, -4 }, { -2787, 10, -4 }, { 42575, 10, -4 }, { 47462, 10, -4 }, { 1223, 10, -3 }, { 49901, 10, -4 }, { -538, 10, -4 }, { 7398, 10, -4 }, { 14907, 10, -4 }, { 45173, 10, -4 }, { -60321, 10, -4 }, { -69879, 10, -4 }, { -83235, 10, -4 }, { -73086, 10, -4 }, { -75398, 10, -4 }, { -52543, 10, -4 }, { -49761, 10, -4 }, { -69318, 10, -4 }, { -80083, 10, -4 }, { -30719, 10, -4 }, { -67015, 10, -4 }, { -23111, 10, -4 }, { 995, 10, -3 }, { 18082, 10, -4 }, { 27516, 10, -4 }, { 17163, 10, -4 }, { 34009, 10, -4 }, { 23236, 10, -4 }, { 10277, 10, -4 }, { -1121, 10, -4 }, { 14077, 10, -4 }, { 26988, 10, -4 }, { 36239, 10, -4 }, { -8631, 10, -4 }, { 18159, 10, -4 }, { 57522, 10, -4 }, { 626, 10, -3 }, { 998, 10, -4 }, { -10727, 10, -4 }, { 9466, 10, -4 } }, y { { -849, 10, -3 }, { 40926, 10, -4 }, { 10464, 10, -4 }, { 11751, 10, -4 }, { 24572, 10, -4 }, { -22662, 10, -4 }, { -2484, 10, -3 }, { 458, 10, -3 }, { -13628, 10, -4 }, { -14936, 10, -4 }, { -3511, 10, -4 }, { 6882, 10, -4 }, { 19434, 10, -4 }, { 18872, 10, -4 }, { -10535, 10, -4 }, { -262, 10, -4 }, { 9033, 10, -4 }, { -28773, 10, -4 }, { 4306, 10, -4 }, { -9378, 10, -4 }, { -17848, 10, -4 }, { -22682, 10, -4 }, { -18094, 10, -4 }, { 13842, 10, -4 }, { -39973, 10, -4 }, { -35902, 10, -4 }, { -12182, 10, -4 }, { 19157, 10, -4 }, { -8326, 10, -4 }, { -18152, 10, -4 }, { 17677, 10, -4 }, { 1387, 10, -4 }, { -844, 10, -3 }, { 28309, 10, -4 }, { 133, 10, -3 }, { 15285, 10, -4 }, { 26829, 10, -4 }, { 32146, 10, -4 }, { 1183, 10, -3 }, { -10788, 10, -4 }, { 8666, 10, -4 }, { 3903, 10, -4 }, { 2858, 10, -3 }, { 18957, 10, -4 }, { 23663, 10, -4 }, { 24033, 10, -4 }, { -444, 10, -3 }, { -1312, 10, -3 }, { 19741, 10, -4 }, { -26977, 10, -4 }, { -28637, 10, -4 }, { -46321, 10, -4 }, { -36971, 10, -4 }, { -46492, 10, -4 }, { -44412, 10, -4 }, { -39802, 10, -4 }, { -29377, 10, -4 }, { -21069, 10, -4 }, { -8491, 10, -4 }, { -4742, 10, -4 }, { -8101, 10, -4 }, { -25566, 10, -4 }, { 13787, 10, -4 }, { 32574, 10, -4 }, { 8858, 10, -4 }, { 20428, 10, -4 }, { 455, 10, -3 }, { 17968, 10, -4 }, { 29842, 10, -4 } }, z { { -25798, 10, -4 }, { -14407, 10, -4 }, { 28427, 10, -4 }, { 22216, 10, -4 }, { 12985, 10, -4 }, { -7371, 10, -4 }, { 14912, 10, -4 }, { 2699, 10, -4 }, { 817, 10, -4 }, { -6057, 10, -4 }, { 6953, 10, -4 }, { 13137, 10, -4 }, { 5005, 10, -4 }, { 2587, 10, -4 }, { -5004, 10, -4 }, { 523, 10, -4 }, { -1843, 10, -4 }, { 2128, 10, -4 }, { -4049, 10, -4 }, { -3824, 10, -4 }, { -1369, 10, -4 }, { 4194, 10, -4 }, { -31, 10, -3 }, { -6548, 10, -4 }, { -8511, 10, -4 }, { 15319, 10, -4 }, { -18874, 10, -4 }, { 3937, 10, -4 }, { 9344, 10, -4 }, { -12181, 10, -4 }, { -1969, 10, -3 }, { 7125, 10, -4 }, { -14398, 10, -4 }, { 1281, 10, -4 }, { -4746, 10, -4 }, { 18147, 10, -4 }, { -22347, 10, -4 }, { -11861, 10, -4 }, { 17452, 10, -4 }, { 14625, 10, -4 }, { 23589, 10, -4 }, { 12982, 10, -4 }, { 10163, 10, -4 }, { -454, 10, -3 }, { -6962, 10, -4 }, { 10745, 10, -4 }, { -14097, 10, -4 }, { -2867, 10, -4 }, { -2028, 10, -4 }, { -14963, 10, -4 }, { -1166, 10, -4 }, { -6598, 10, -4 }, { -18927, 10, -4 }, { -7941, 10, -4 }, { 17411, 10, -4 }, { 14723, 10, -4 }, { 24107, 10, -4 }, { -23465, 10, -4 }, { -2609, 10, -3 }, { -17473, 10, -4 }, { 18511, 10, -4 }, { -19951, 10, -4 }, { -27995, 10, -4 }, { 9324, 10, -4 }, { -6568, 10, -4 }, { 25034, 10, -4 }, { 19608, 10, -4 }, { 21119, 10, -4 }, { -32573, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040151EA00000001" }, { 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 { 1511841, 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 { 45671, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18267013951705890774", "10165383 225 18412549795643124206", "10581848 31 18261681363672943933", "11112241 14 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