PC-Compounds ::= { { id { id cid 60194009 }, 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 }, element { f, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 35, 18, 21, 69, 32, 38, 9, 13, 18, 15, 16, 24, 14, 20, 28, 9, 10, 11, 12, 39, 40, 14, 17, 15, 41, 42, 16, 43, 44, 14, 21, 45, 46, 47, 48, 49, 20, 27, 19, 22, 23, 50, 29, 51, 52, 25, 53, 54, 26, 55, 56, 31, 57, 58, 26, 59, 60, 61, 62, 30, 63, 64, 65, 66, 32, 67, 32, 68, 33, 34, 35, 70, 36, 71, 37, 37, 72, 73, 74, 75, 76 }, order { single, double, 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, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 21, bottom 14, below 45, 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 }, conformers { { x { { -76873, 10, -4 }, { -123, 10, -4 }, { 41999, 10, -4 }, { 35022, 10, -4 }, { 14377, 10, -4 }, { -28349, 10, -4 }, { 35559, 10, -4 }, { 1126, 10, -4 }, { 47, 10, -2 }, { 14045, 10, -4 }, { -5871, 10, -4 }, { -8598, 10, -4 }, { 27744, 10, -4 }, { 25723, 10, -4 }, { -19933, 10, -4 }, { -22666, 10, -4 }, { 16919, 10, -4 }, { 10777, 10, -4 }, { 20939, 10, -4 }, { 30477, 10, -4 }, { 36745, 10, -4 }, { 19077, 10, -4 }, { 19092, 10, -4 }, { -41951, 10, -4 }, { 11345, 10, -4 }, { 17222, 10, -4 }, { 9391, 10, -4 }, { 49189, 10, -4 }, { 36853, 10, -4 }, { 15626, 10, -4 }, { -51984, 10, -4 }, { 29175, 10, -4 }, { -59934, 10, -4 }, { -53334, 10, -4 }, { -69233, 10, -4 }, { -62635, 10, -4 }, { -70583, 10, -4 }, { 4894, 10, -3 }, { -4272, 10, -4 }, { 9325, 10, -4 }, { -6815, 10, -4 }, { 218, 10, -4 }, { -4552, 10, -4 }, { -9511, 10, -4 }, { 32252, 10, -4 }, { -24287, 10, -4 }, { -19422, 10, -4 }, { -22459, 10, -4 }, { -28878, 10, -4 }, { 31144, 10, -4 }, { 45236, 10, -4 }, { 31343, 10, -4 }, { 13854, 10, -4 }, { 28882, 10, -4 }, { 27949, 10, -4 }, { 1062, 10, -3 }, { -42578, 10, -4 }, { -45061, 10, -4 }, { 12522, 10, -4 }, { 659, 10, -4 }, { 10759, 10, -4 }, { 26936, 10, -4 }, { -1236, 10, -4 }, { 55584, 10, -4 }, { 50078, 10, -4 }, { 52176, 10, -4 }, { 474, 10, -2 }, { 973, 10, -3 }, { 47658, 10, -4 }, { -58987, 10, -4 }, { -47251, 10, -4 }, { -63696, 10, -4 }, { -77826, 10, -4 }, { 51934, 10, -4 }, { 54927, 10, -4 }, { 50965, 10, -4 } }, y { { -8473, 10, -4 }, { -37996, 10, -4 }, { -29662, 10, -4 }, { 56617, 10, -4 }, { -20036, 10, -4 }, { 434, 10, -3 }, { 9259, 10, -4 }, { 1531, 10, -4 }, { -12556, 10, -4 }, { 8099, 10, -4 }, { 9766, 10, -4 }, { 7, 10, -3 }, { -13803, 10, -4 }, { 842, 10, -4 }, { 4639, 10, -4 }, { -4444, 10, -4 }, { 215, 10, -2 }, { -32592, 10, -4 }, { -39633, 10, -4 }, { 21907, 10, -4 }, { -16598, 10, -4 }, { -36062, 10, -4 }, { -54817, 10, -4 }, { 146, 10, -4 }, { -47794, 10, -4 }, { -59738, 10, -4 }, { 33359, 10, -4 }, { 5442, 10, -4 }, { 33523, 10, -4 }, { 45047, 10, -4 }, { 4997, 10, -4 }, { 45119, 10, -4 }, { -4167, 10, -4 }, { 18656, 10, -4 }, { 328, 10, -4 }, { 23151, 10, -4 }, { 13987, 10, -4 }, { 56045, 10, -4 }, { -18589, 10, -4 }, { -11403, 10, -4 }, { 20263, 10, -4 }, { 9824, 10, -4 }, { -6948, 10, -4 }, { 97, 10, -2 }, { -1779, 10, -3 }, { 11482, 10, -4 }, { -5243, 10, -4 }, { -14883, 10, -4 }, { -4198, 10, -4 }, { -37524, 10, -4 }, { -9729, 10, -4 }, { -15942, 10, -4 }, { -26579, 10, -4 }, { -35343, 10, -4 }, { -59532, 10, -4 }, { -5798, 10, -3 }, { -10726, 10, -4 }, { 4533, 10, -4 }, { -48546, 10, -4 }, { -46824, 10, -4 }, { -68547, 10, -4 }, { -62396, 10, -4 }, { 33593, 10, -4 }, { 8798, 10, -4 }, { -5342, 10, -4 }, { 10236, 10, -4 }, { 33015, 10, -4 }, { 54117, 10, -4 }, { -31285, 10, -4 }, { -14836, 10, -4 }, { 2592, 10, -3 }, { 33786, 10, -4 }, { 17484, 10, -4 }, { 66053, 10, -4 }, { 53687, 10, -4 }, { 49229, 10, -4 } }, z { { 17086, 10, -4 }, { -49, 10, -2 }, { -16784, 10, -4 }, { 12346, 10, -4 }, { -7843, 10, -4 }, { -12535, 10, -4 }, { 443, 10, -4 }, { -10166, 10, -4 }, { -16125, 10, -4 }, { -5489, 10, -4 }, { -2127, 10, -3 }, { 1815, 10, -4 }, { -6059, 10, -4 }, { -3905, 10, -4 }, { -24556, 10, -4 }, { -2244, 10, -4 }, { -1223, 10, -4 }, { -285, 10, -3 }, { 5614, 10, -4 }, { 2221, 10, -4 }, { -18093, 10, -4 }, { 2037, 10, -3 }, { 4611, 10, -4 }, { -15904, 10, -4 }, { 26219, 10, -4 }, { 18923, 10, -4 }, { 275, 10, -4 }, { 3547, 10, -4 }, { 6747, 10, -4 }, { 4809, 10, -4 }, { -578, 10, -3 }, { 795, 10, -3 }, { 1105, 10, -4 }, { -3291, 10, -4 }, { 10481, 10, -4 }, { 6083, 10, -4 }, { 12971, 10, -4 }, { 154, 10, -2 }, { -17739, 10, -4 }, { -26009, 10, -4 }, { -18315, 10, -4 }, { -30404, 10, -4 }, { 9222, 10, -4 }, { 7028, 10, -4 }, { 3053, 10, -4 }, { -31947, 10, -4 }, { -29291, 10, -4 }, { -5603, 10, -4 }, { 6791, 10, -4 }, { 2523, 10, -4 }, { -18662, 10, -4 }, { -27591, 10, -4 }, { 21998, 10, -4 }, { 25239, 10, -4 }, { 187, 10, -4 }, { -1558, 10, -4 }, { -17328, 10, -4 }, { -25492, 10, -4 }, { 37066, 10, -4 }, { 23971, 10, -4 }, { 19469, 10, -4 }, { 23264, 10, -4 }, { -1929, 10, -4 }, { -4656, 10, -4 }, { 487, 10, -3 }, { 12908, 10, -4 }, { 9123, 10, -4 }, { 5893, 10, -4 }, { -24522, 10, -4 }, { -723, 10, -4 }, { -8616, 10, -4 }, { 8012, 10, -4 }, { 20267, 10, -4 }, { 18684, 10, -4 }, { 6535, 10, -4 }, { 23732, 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 "03967CD900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version 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Scientific Software", release "2019.06.18" }, value fvec { { 7422, 10, -1 }, { 1352, 10, -2 }, { 879, 10, -2 }, { 199, 10, -2 }, { 352, 10, -1 }, { 223, 10, -2 }, { -6, 10, -2 }, { -809, 10, -2 }, { 529, 10, -2 }, { -1695, 10, -2 }, { 707, 10, -2 }, { 4, 10, -2 }, { 133, 10, -2 }, { 154, 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 { 1618099, 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 { 4095, 10, -1 } } } } }, 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 { 2, 54, 61, 32, 45, 12, 53, 65, 26, 10, 9, 58, 52, 34, 35, 59, 49, 41, 20, 38, 57, 39, 47, 11, 40, 62, 31, 8, 7, 13, 19, 42, 43, 18, 28, 60, 44, 17, 36, 16, 23, 51, 46, 66, 14, 63, 37, 21, 30, 25, 24, 55, 22, 64, 4, 3, 27, 15, 29, 5, 48, 56, 50, 6, 1, 33 } } } } }, 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 { "39", "1 -0.19", "10 -0.18", "13 0.48", "14 -0.33", "15 0.27", "16 0.27", "18 0.57", "19 0.06", "2 -0.57", "20 -0.15", "21 0.28", "24 0.41", "27 -0.15", "28 0.26", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 0.08", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "38 0.28", "4 -0.36", "5 -0.66", "6 -0.81", "63 0.15", "67 0.15", "68 0.15", "69 0.4", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 0.18", "9 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 { 86, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "5 19 22 23 25 26 rings", "5 7 10 14 17 20 rings", "6 17 20 27 29 30 32 rings", "6 31 33 34 35 36 37 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 38, 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 1 } } }