PC-Compounds ::= { { id { id cid 60189999 }, 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 }, element { f, f, 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, 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, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35 }, aid2 { 31, 36, 23, 60, 24, 29, 33, 11, 16, 17, 12, 13, 24, 18, 22, 26, 24, 30, 59, 11, 12, 13, 14, 37, 38, 39, 40, 41, 42, 18, 21, 17, 19, 20, 43, 18, 23, 44, 45, 46, 20, 47, 48, 49, 50, 22, 25, 27, 51, 52, 28, 53, 54, 55, 56, 29, 57, 29, 58, 31, 32, 34, 35, 61, 62, 63, 64, 36, 65, 36, 66 }, order { single, single, single, 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, double, 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, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 18, bottom 23, below 44, 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 }, conformers { { x { { 50321, 10, -4 }, { 88753, 10, -4 }, { -53275, 10, -4 }, { 27475, 10, -4 }, { -14386, 10, -4 }, { -29717, 10, -4 }, { 12163, 10, -4 }, { -35072, 10, -4 }, { 34243, 10, -4 }, { -758, 10, -3 }, { -15608, 10, -4 }, { -176, 10, -4 }, { 6243, 10, -4 }, { -16246, 10, -4 }, { -44578, 10, -4 }, { -37566, 10, -4 }, { -30871, 10, -4 }, { -29785, 10, -4 }, { -47797, 10, -4 }, { -53721, 10, -4 }, { -12978, 10, -4 }, { -25056, 10, -4 }, { -41845, 10, -4 }, { 25005, 10, -4 }, { -1211, 10, -4 }, { -49092, 10, -4 }, { -25848, 10, -4 }, { -1884, 10, -4 }, { -14022, 10, -4 }, { 48156, 10, -4 }, { 55926, 10, -4 }, { 54102, 10, -4 }, { -27113, 10, -4 }, { 6964, 10, -3 }, { 67816, 10, -4 }, { 75585, 10, -4 }, { -1564, 10, -3 }, { -10536, 10, -4 }, { -2315, 10, -4 }, { -367, 10, -4 }, { 9268, 10, -4 }, { 8244, 10, -4 }, { -48861, 10, -4 }, { -46738, 10, -4 }, { -2401, 10, -3 }, { -2795, 10, -3 }, { -54381, 10, -4 }, { -4014, 10, -3 }, { -50091, 10, -4 }, { -64268, 10, -4 }, { -44724, 10, -4 }, { -34005, 10, -4 }, { 8385, 10, -4 }, { -51342, 10, -4 }, { -55331, 10, -4 }, { -51111, 10, -4 }, { -35508, 10, -4 }, { 7236, 10, -4 }, { 30725, 10, -4 }, { -55924, 10, -4 }, { 48794, 10, -4 }, { -25553, 10, -4 }, { -34051, 10, -4 }, { -31255, 10, -4 }, { 75689, 10, -4 }, { 72461, 10, -4 } }, y { { -343, 10, -4 }, { -537, 10, -4 }, { 3807, 10, -4 }, { 13601, 10, -4 }, { -5465, 10, -3 }, { 24871, 10, -4 }, { 12377, 10, -4 }, { -12144, 10, -4 }, { 7462, 10, -4 }, { 1234, 10, -3 }, { 23874, 10, -4 }, { 16009, 10, -4 }, { 1039, 10, -3 }, { -569, 10, -4 }, { 34565, 10, -4 }, { 12521, 10, -4 }, { 29373, 10, -4 }, { 31, 10, -3 }, { 39442, 10, -4 }, { 26589, 10, -4 }, { -13896, 10, -4 }, { -21006, 10, -4 }, { 12027, 10, -4 }, { 11305, 10, -4 }, { -20844, 10, -4 }, { -15744, 10, -4 }, { -34679, 10, -4 }, { -34517, 10, -4 }, { -41315, 10, -4 }, { 5416, 10, -4 }, { 1507, 10, -4 }, { 731, 10, -3 }, { -61048, 10, -4 }, { -503, 10, -4 }, { 5302, 10, -4 }, { 1395, 10, -4 }, { 22453, 10, -4 }, { 33489, 10, -4 }, { 9801, 10, -4 }, { 26561, 10, -4 }, { 18138, 10, -4 }, { 558, 10, -4 }, { 40264, 10, -4 }, { 12786, 10, -4 }, { 37789, 10, -4 }, { 21569, 10, -4 }, { 47991, 10, -4 }, { 38826, 10, -4 }, { 17357, 10, -4 }, { 26505, 10, -4 }, { 21983, 10, -4 }, { 8086, 10, -4 }, { -15794, 10, -4 }, { -20129, 10, -4 }, { -7015, 10, -4 }, { -22984, 10, -4 }, { -39527, 10, -4 }, { -3982, 10, -3 }, { 5905, 10, -4 }, { 3589, 10, -4 }, { 10329, 10, -4 }, { -71582, 10, -4 }, { -56977, 10, -4 }, { -60818, 10, -4 }, { -3545, 10, -4 }, { 6775, 10, -4 } }, z { { 24291, 10, -4 }, { -3298, 10, -4 }, { 24898, 10, -4 }, { -18628, 10, -4 }, { -8799, 10, -4 }, { 6703, 10, -4 }, { -1818, 10, -4 }, { 3691, 10, -4 }, { 291, 10, -3 }, { 459, 10, -3 }, { 1114, 10, -3 }, { -8519, 10, -4 }, { 11264, 10, -4 }, { 3457, 10, -4 }, { -1006, 10, -3 }, { 9254, 10, -4 }, { -7158, 10, -4 }, { 5588, 10, -4 }, { -23881, 10, -4 }, { -18892, 10, -4 }, { -27, 10, -4 }, { 264, 10, -4 }, { 23967, 10, -4 }, { -679, 10, -3 }, { -35, 10, -2 }, { 3915, 10, -4 }, { -264, 10, -3 }, { -6428, 10, -4 }, { -5982, 10, -4 }, { 1347, 10, -4 }, { 12254, 10, -4 }, { -11129, 10, -4 }, { -8175, 10, -4 }, { 10683, 10, -4 }, { -12699, 10, -4 }, { -1792, 10, -4 }, { 22032, 10, -4 }, { 9601, 10, -4 }, { -17269, 10, -4 }, { -11405, 10, -4 }, { 18385, 10, -4 }, { 15606, 10, -4 }, { -1892, 10, -4 }, { 3288, 10, -4 }, { -8762, 10, -4 }, { -14292, 10, -4 }, { -24818, 10, -4 }, { -31516, 10, -4 }, { -23239, 10, -4 }, { -16425, 10, -4 }, { 27526, 10, -4 }, { 30528, 10, -4 }, { -3943, 10, -4 }, { 13663, 10, -4 }, { 1974, 10, -4 }, { -4025, 10, -4 }, { -2109, 10, -4 }, { -9063, 10, -4 }, { 12315, 10, -4 }, { 34251, 10, -4 }, { -20043, 10, -4 }, { -10726, 10, -4 }, { -1561, 10, -3 }, { 1962, 10, -4 }, { 19173, 10, -4 }, { -22405, 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 "03966D2F00000001" }, { 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 { 1074213, 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 { 61076, 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 { "10290309 65 18268437849329183942", "10411042 1 17837773692000133007", "10483366 6 18266721624465129775", "10622 236 18118398690835758182", "10940486 97 18334295409410156540", "11991303 11 18335136492390956174", "12422481 6 17969220045233186366", "12522641 33 18190732039355099973", "12597179 24 18272087137358996886", "12988421 55 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source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 378, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 22, 3, 34, 17, 43, 16, 41, 44, 21, 51, 7, 35, 33, 28, 39, 50, 6, 40, 29, 18, 8, 20, 47, 38, 14, 30, 19, 49, 53, 31, 36, 32, 42, 5, 9, 23, 24, 15, 37, 12, 10, 11, 52, 45, 13, 27, 26, 48, 25, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "48", "1 -0.19", "10 0.16", "11 0.27", "12 0.22", "13 0.22", "14 -0.16", "15 -0.19", "16 0.45", "17 0.37", "18 -0.33", "19 -0.2", "2 -0.19", "20 -0.2", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 0.12", "31 0.19", "32 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0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }