PC-Compounds ::= { { id { id cid 51744989 }, 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 { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 14, 21, 31, 19, 34, 35, 7, 14, 47, 13, 16, 19, 8, 9, 36, 10, 37, 38, 11, 39, 40, 12, 41, 42, 12, 43, 44, 45, 46, 14, 15, 48, 17, 18, 21, 49, 50, 20, 24, 22, 51, 25, 23, 52, 26, 23, 53, 27, 54, 55, 56, 28, 29, 30, 57, 58, 59, 60, 32, 61, 33, 62, 31, 63, 64, 34, 65, 34, 66, 67, 68, 69 }, order { double, 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, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 15, below 48, 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 { { -2587, 10, -4 }, { 30757, 10, -4 }, { 4395, 10, -4 }, { -47345, 10, -4 }, { -14787, 10, -4 }, { 8925, 10, -4 }, { -24479, 10, -4 }, { -23561, 10, -4 }, { -38663, 10, -4 }, { -28895, 10, -4 }, { -43972, 10, -4 }, { -4306, 10, -3 }, { 4448, 10, -4 }, { -4575, 10, -4 }, { 16027, 10, -4 }, { 21799, 10, -4 }, { 2185, 10, -3 }, { 20884, 10, -4 }, { 1327, 10, -4 }, { 32531, 10, -4 }, { 333, 10, -2 }, { 31565, 10, -4 }, { 3739, 10, -3 }, { 16815, 10, -4 }, { -11414, 10, -4 }, { 464, 10, -2 }, { 48813, 10, -4 }, { -11701, 10, -4 }, { -23203, 10, -4 }, { 52282, 10, -4 }, { 42357, 10, -4 }, { -23774, 10, -4 }, { -35277, 10, -4 }, { -35563, 10, -4 }, { -59013, 10, -4 }, { -2214, 10, -3 }, { -13181, 10, -4 }, { -29378, 10, -4 }, { -45369, 10, -4 }, { -39008, 10, -4 }, { -28809, 10, -4 }, { -22267, 10, -4 }, { -54412, 10, -4 }, { -38351, 10, -4 }, { -46299, 10, -4 }, { -49946, 10, -4 }, { -15513, 10, -4 }, { -1711, 10, -4 }, { 23011, 10, -4 }, { 21804, 10, -4 }, { 16784, 10, -4 }, { 37102, 10, -4 }, { 35286, 10, -4 }, { 24237, 10, -4 }, { 7783, 10, -4 }, { 14529, 10, -4 }, { 51129, 10, -4 }, { 48511, 10, -4 }, { 48514, 10, -4 }, { 58296, 10, -4 }, { -2608, 10, -4 }, { -23091, 10, -4 }, { 62473, 10, -4 }, { 41954, 10, -4 }, { -23938, 10, -4 }, { -44063, 10, -4 }, { -61186, 10, -4 }, { -58345, 10, -4 }, { -67449, 10, -4 } }, y { { 976, 10, -3 }, { -22356, 10, -4 }, { -33122, 10, -4 }, { -23008, 10, -4 }, { 1539, 10, -3 }, { -10792, 10, -4 }, { 23962, 10, -4 }, { 38302, 10, -4 }, { 18368, 10, -4 }, { 39597, 10, -4 }, { 19695, 10, -4 }, { 34068, 10, -4 }, { 986, 10, -4 }, { 8959, 10, -4 }, { 9277, 10, -4 }, { -9739, 10, -4 }, { 6669, 10, -4 }, { 19668, 10, -4 }, { -22666, 10, -4 }, { 1445, 10, -3 }, { -13241, 10, -4 }, { 27448, 10, -4 }, { 24839, 10, -4 }, { -4395, 10, -4 }, { -22764, 10, -4 }, { -9081, 10, -4 }, { 33154, 10, -4 }, { -26661, 10, -4 }, { -18952, 10, -4 }, { -16088, 10, -4 }, { -24032, 10, -4 }, { -26743, 10, -4 }, { -19032, 10, -4 }, { -22928, 10, -4 }, { -1899, 10, -3 }, { 24234, 10, -4 }, { 41826, 10, -4 }, { 44917, 10, -4 }, { 23861, 10, -4 }, { 789, 10, -3 }, { 50142, 10, -4 }, { 34307, 10, -4 }, { 16382, 10, -4 }, { 13084, 10, -4 }, { 34526, 10, -4 }, { 40381, 10, -4 }, { 14188, 10, -4 }, { -1811, 10, -4 }, { -153, 10, -4 }, { -17235, 10, -4 }, { 22088, 10, -4 }, { 12442, 10, -4 }, { 35491, 10, -4 }, { -7178, 10, -4 }, { -114, 10, -3 }, { -13492, 10, -4 }, { -1886, 10, -4 }, { 43199, 10, -4 }, { 34374, 10, -4 }, { 28435, 10, -4 }, { -29762, 10, -4 }, { -15926, 10, -4 }, { -15419, 10, -4 }, { -31053, 10, -4 }, { -29808, 10, -4 }, { -16005, 10, -4 }, { -2581, 10, -3 }, { -8567, 10, -4 }, { -1962, 10, -3 } }, z { { 25105, 10, -4 }, { -1168, 10, -4 }, { 16594, 10, -4 }, { -17268, 10, -4 }, { 6159, 10, -4 }, { 10674, 10, -4 }, { 12617, 10, -4 }, { 7293, 10, -4 }, { 11094, 10, -4 }, { -6974, 10, -4 }, { -3181, 10, -4 }, { -8214, 10, -4 }, { 3655, 10, -4 }, { 12998, 10, -4 }, { -1393, 10, -4 }, { 17578, 10, -4 }, { -13796, 10, -4 }, { 6548, 10, -4 }, { 10877, 10, -4 }, { -1826, 10, -3 }, { 8586, 10, -4 }, { 2083, 10, -4 }, { -1032, 10, -3 }, { -22473, 10, -4 }, { 3515, 10, -4 }, { 8016, 10, -4 }, { -15091, 10, -4 }, { -9876, 10, -4 }, { 9923, 10, -4 }, { -2784, 10, -4 }, { -8042, 10, -4 }, { -16859, 10, -4 }, { 294, 10, -3 }, { -10451, 10, -4 }, { -10105, 10, -4 }, { 23327, 10, -4 }, { 7625, 10, -4 }, { 13839, 10, -4 }, { 17828, 10, -4 }, { 14227, 10, -4 }, { -9959, 10, -4 }, { -13927, 10, -4 }, { -3508, 10, -4 }, { -9885, 10, -4 }, { -18672, 10, -4 }, { -2463, 10, -4 }, { -3899, 10, -4 }, { -493, 10, -3 }, { 22663, 10, -4 }, { 25599, 10, -4 }, { 1629, 10, -3 }, { -27921, 10, -4 }, { 8374, 10, -4 }, { -30041, 10, -4 }, { -27746, 10, -4 }, { -16941, 10, -4 }, { 14544, 10, -4 }, { -10734, 10, -4 }, { -25972, 10, -4 }, { -12334, 10, -4 }, { -14948, 10, -4 }, { 20363, 10, -4 }, { -6306, 10, -4 }, { -1624, 10, -3 }, { -27282, 10, -4 }, { 853, 10, -3 }, { -1814, 10, -4 }, { -683, 10, -3 }, { -17057, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031590DD00000002" }, { 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 { 952172, 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 { 45674, 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 { "10032420 55 18196932390791150832", "10675989 125 18264762332243642395", "10930396 42 16832312167719915760", "1100329 8 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Scientific Software", release "2019.06.18" }, value fvec { { 68684, 10, -2 }, { 1041, 10, -2 }, { 536, 10, -2 }, { 191, 10, -2 }, { 116, 10, -2 }, { 268, 10, -2 }, { 11, 10, -2 }, { 71, 10, -2 }, { 39, 10, -1 }, { 317, 10, -2 }, { 79, 10, -2 }, { -18, 10, -2 }, { -23, 10, -2 }, { -246, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1475005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 51, 12, 81, 54, 83, 56, 77, 29, 32, 67, 55, 40, 66, 80, 11, 39, 79, 6, 82, 64, 68, 14, 22, 36, 75, 9, 52, 76, 42, 53, 5, 49, 19, 46, 27, 70, 33, 1, 17, 31, 25, 78, 3, 61, 38, 10, 60, 63, 58, 13, 15, 71, 43, 62, 45, 59, 37, 48, 21, 65, 44, 73, 24, 41, 23, 20, 72, 8, 69, 35, 57, 50, 16, 74, 34, 47, 18, 28, 7, 30, 26, 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 { "41", "1 -0.57", "13 0.5", "14 0.57", "15 -0.14", "16 0.48", "17 -0.14", "18 -0.15", "19 0.54", "2 -0.28", "20 -0.15", "21 -0.04", "22 -0.15", "23 -0.14", "24 0.14", "25 0.09", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "4 -0.36", "47 0.37", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "6 -0.66", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 2 21 26 30 31 rings", "6 15 17 18 20 22 23 rings", "6 25 28 29 32 33 34 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }