PC-Compounds ::= { { id { id cid 58538866 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 21, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 21, 22, 33, 15, 20, 8, 9, 12, 14, 15, 53, 17, 18, 20, 10, 39, 40, 11, 41, 42, 11, 43, 44, 45, 46, 13, 47, 48, 14, 49, 50, 51, 52, 16, 26, 27, 22, 28, 23, 54, 55, 20, 21, 56, 57, 25, 31, 33, 34, 25, 29, 30, 58, 29, 59, 30, 60, 32, 61, 62, 63, 35, 64, 35, 65, 36, 37, 66, 67, 38, 68, 38, 69, 70 }, order { 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, double, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 21, ltop 1, lbottom 19, right 25, rtop 58, rbottom 24, parity opposite, type planar } }, 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 }, conformers { { x { { -28324, 10, -4 }, { -47751, 10, -4 }, { 48571, 10, -4 }, { -24028, 10, -4 }, { 8907, 10, -3 }, { 51544, 10, -4 }, { -39072, 10, -4 }, { 87101, 10, -4 }, { 93071, 10, -4 }, { 98904, 10, -4 }, { 102851, 10, -4 }, { 77154, 10, -4 }, { 762, 10, -2 }, { 63944, 10, -4 }, { 4457, 10, -3 }, { 32352, 10, -4 }, { -42283, 10, -4 }, { -49577, 10, -4 }, { -15006, 10, -4 }, { -26406, 10, -4 }, { -14418, 10, -4 }, { -37304, 10, -4 }, { -61395, 10, -4 }, { 8897, 10, -4 }, { -3462, 10, -4 }, { 30787, 10, -4 }, { 22191, 10, -4 }, { -50904, 10, -4 }, { 19059, 10, -4 }, { 10463, 10, -4 }, { -4071, 10, -3 }, { -5414, 10, -3 }, { -59809, 10, -4 }, { -73982, 10, -4 }, { -48972, 10, -4 }, { -70809, 10, -4 }, { -84982, 10, -4 }, { -83396, 10, -4 }, { 7773, 10, -3 }, { 87174, 10, -4 }, { 97789, 10, -4 }, { 8453, 10, -3 }, { 107303, 10, -4 }, { 96241, 10, -4 }, { 102327, 10, -4 }, { 113151, 10, -4 }, { 68094, 10, -4 }, { 7784, 10, -3 }, { 75782, 10, -4 }, { 8519, 10, -3 }, { 64169, 10, -4 }, { 63934, 10, -4 }, { 477, 10, -2 }, { -52294, 10, -4 }, { -45767, 10, -4 }, { -5954, 10, -4 }, { -16134, 10, -4 }, { -3169, 10, -4 }, { 38566, 10, -4 }, { 23198, 10, -4 }, { -54933, 10, -4 }, { 18005, 10, -4 }, { 2619, 10, -4 }, { -37109, 10, -4 }, { -60638, 10, -4 }, { -75385, 10, -4 }, { -51491, 10, -4 }, { -69569, 10, -4 }, { -94783, 10, -4 }, { -91961, 10, -4 } }, y { { -12689, 10, -4 }, { 1959, 10, -3 }, { 3088, 10, -3 }, { 18193, 10, -4 }, { -7077, 10, -4 }, { 12438, 10, -4 }, { 457, 10, -4 }, { -6592, 10, -4 }, { -20858, 10, -4 }, { -14587, 10, -4 }, { -23938, 10, -4 }, { -3129, 10, -4 }, { 12119, 10, -4 }, { 16804, 10, -4 }, { 19852, 10, -4 }, { 13983, 10, -4 }, { -13274, 10, -4 }, { 8864, 10, -4 }, { -3543, 10, -4 }, { 6103, 10, -4 }, { -6175, 10, -4 }, { -20232, 10, -4 }, { 1013, 10, -3 }, { 2721, 10, -4 }, { -322, 10, -3 }, { 123, 10, -4 }, { 22212, 10, -4 }, { -20104, 10, -4 }, { -5507, 10, -4 }, { 1658, 10, -3 }, { -33766, 10, -4 }, { -33537, 10, -4 }, { 15515, 10, -4 }, { 5899, 10, -4 }, { -40393, 10, -4 }, { 16669, 10, -4 }, { 7052, 10, -4 }, { 12437, 10, -4 }, { -11434, 10, -4 }, { 3622, 10, -4 }, { -21872, 10, -4 }, { -27735, 10, -4 }, { -798, 10, -3 }, { -20132, 10, -4 }, { -34449, 10, -4 }, { -21841, 10, -4 }, { -7567, 10, -4 }, { -6839, 10, -4 }, { 16367, 10, -4 }, { 16165, 10, -4 }, { 1287, 10, -3 }, { 2774, 10, -3 }, { 3716, 10, -4 }, { 516, 10, -3 }, { 18987, 10, -4 }, { 11, 10, -2 }, { -12805, 10, -4 }, { -5024, 10, -4 }, { -6655, 10, -4 }, { 33034, 10, -4 }, { -15387, 10, -4 }, { -16329, 10, -4 }, { 23119, 10, -4 }, { -39296, 10, -4 }, { -38633, 10, -4 }, { 1708, 10, -4 }, { -50838, 10, -4 }, { 20856, 10, -4 }, { 376, 10, -3 }, { 13334, 10, -4 } }, z { { 17955, 10, -4 }, { 10777, 10, -4 }, { 492, 10, -4 }, { -8435, 10, -4 }, { -3367, 10, -4 }, { -13247, 10, -4 }, { -9628, 10, -4 }, { 11119, 10, -4 }, { -6194, 10, -4 }, { 16438, 10, -4 }, { 5047, 10, -4 }, { -1073, 10, -3 }, { -11463, 10, -4 }, { -19255, 10, -4 }, { -364, 10, -3 }, { 1635, 10, -4 }, { -6885, 10, -4 }, { -15363, 10, -4 }, { -4898, 10, -4 }, { -7649, 10, -4 }, { 9817, 10, -4 }, { 4367, 10, -4 }, { -6191, 10, -4 }, { 11696, 10, -4 }, { 1699, 10, -3 }, { 1806, 10, -4 }, { 6492, 10, -4 }, { -15696, 10, -4 }, { 6837, 10, -4 }, { 11522, 10, -4 }, { 6204, 10, -4 }, { -13745, 10, -4 }, { 6579, 10, -4 }, { -10462, 10, -4 }, { -2845, 10, -4 }, { 15076, 10, -4 }, { -1962, 10, -4 }, { 10806, 10, -4 }, { 14157, 10, -4 }, { 15044, 10, -4 }, { -16018, 10, -4 }, { -5678, 10, -4 }, { 18888, 10, -4 }, { 25494, 10, -4 }, { 806, 10, -3 }, { 1932, 10, -4 }, { -6422, 10, -4 }, { -21044, 10, -4 }, { -1359, 10, -4 }, { -1628, 10, -3 }, { -29474, 10, -4 }, { -19873, 10, -4 }, { -16717, 10, -4 }, { -25305, 10, -4 }, { -17214, 10, -4 }, { -8953, 10, -4 }, { -1064, 10, -3 }, { 27723, 10, -4 }, { -1586, 10, -4 }, { 6396, 10, -4 }, { -24607, 10, -4 }, { 697, 10, -3 }, { 15257, 10, -4 }, { 14862, 10, -4 }, { -20799, 10, -4 }, { -20389, 10, -4 }, { -1274, 10, -4 }, { 25019, 10, -4 }, { -5287, 10, -4 }, { 17424, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037D3B7200000003" }, { 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 { 1100816, 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 { 45682, 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 { "10 15 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75192, 10, -2 }, { 3332, 10, -2 }, { 348, 10, -2 }, { 169, 10, -2 }, { 676, 10, -1 }, { 257, 10, -2 }, { -4, 10, -2 }, { 787, 10, -2 }, { 18, 10, -1 }, { -212, 10, -2 }, { 29, 10, -2 }, { -5, 10, -2 }, { 0, 10, 0 }, { -308, 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 { 1609645, 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 { 4188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 143, 127, 16, 149, 118, 107, 139, 7, 110, 134, 56, 39, 66, 104, 137, 136, 54, 87, 82, 68, 75, 148, 132, 89, 117, 83, 33, 102, 44, 123, 122, 93, 86, 41, 61, 57, 119, 70, 94, 32, 145, 24, 72, 74, 124, 88, 106, 35, 22, 147, 63, 115, 18, 84, 130, 100, 40, 38, 76, 64, 50, 45, 108, 133, 51, 34, 116, 65, 78, 36, 90, 103, 58, 112, 42, 12, 71, 92, 25, 26, 62, 113, 126, 99, 49, 60, 128, 37, 109, 6, 97, 67, 48, 131, 14, 101, 80, 55, 144, 138, 95, 52, 111, 141, 4, 59, 28, 121, 23, 135, 69, 79, 73, 30, 150, 91, 53, 125, 31, 96, 151, 17, 77, 114, 146, 10, 9, 105, 47, 98, 43, 46, 129, 142, 21, 15, 29, 140, 8, 81, 19, 120, 1, 13, 85, 2, 20, 11, 5, 27 } } } } }, 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 { "49", "1 -0.2", "12 0.27", "14 0.3", "15 0.54", "16 0.09", "17 0.12", "18 0.44", "19 0.2", "2 -0.19", "20 0.57", "21 -0.04", "22 0.1", "23 -0.14", "24 0.03", "25 -0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.81", "53 0.37", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.48", "70 0.15", "8 0.27", "9 0.27" } }, { 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 { 106, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 5 8 9 10 11 rings", "6 16 24 26 27 29 30 rings", "6 17 22 28 31 32 35 rings", "6 23 33 34 36 37 38 rings", "7 1 7 17 19 20 21 22 rings" } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }