PC-Compounds ::= { { id { id cid 53385437 }, 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 }, element { cl, cl, 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 20, 7, 8, 11, 9, 10, 12, 12, 17, 12, 18, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 13, 37, 38, 14, 15, 20, 21, 39, 17, 18, 19, 40, 41, 23, 42, 43, 22, 22, 44, 45, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -49282, 10, -4 }, { -69892, 10, -4 }, { -28773, 10, -4 }, { -589, 10, -4 }, { 18196, 10, -4 }, { 20422, 10, -4 }, { -23302, 10, -4 }, { -2048, 10, -3 }, { -9, 10, -1 }, { -6091, 10, -4 }, { -42614, 10, -4 }, { 13328, 10, -4 }, { -52217, 10, -4 }, { -5592, 10, -3 }, { -57438, 10, -4 }, { 4003, 10, -3 }, { 31642, 10, -4 }, { 338, 10, -2 }, { 54779, 10, -4 }, { -64846, 10, -4 }, { -66364, 10, -4 }, { -70068, 10, -4 }, { 61381, 10, -4 }, { 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}, { 24064, 10, -4 }, { 16309, 10, -4 }, { 26334, 10, -4 }, { -21803, 10, -4 }, { -5889, 10, -4 }, { -14328, 10, -4 }, { -26789, 10, -4 }, { -8439, 10, -4 }, { 5173, 10, -4 }, { -358, 10, -4 }, { -1681, 10, -3 }, { -23453, 10, -4 }, { -15564, 10, -4 }, { -15118, 10, -4 }, { -2112, 10, -4 }, { -21153, 10, -4 }, { -19333, 10, -4 }, { -14829, 10, -4 }, { 872, 10, -4 }, { 21307, 10, -4 }, { 1013, 10, -3 }, { -3704, 10, -4 }, { 3186, 10, -3 }, { 1808, 10, -3 }, { 35906, 10, -4 } }, z { { 22256, 10, -4 }, { 8676, 10, -4 }, { 4724, 10, -4 }, { 795, 10, -4 }, { -12021, 10, -4 }, { 9416, 10, -4 }, { -8731, 10, -4 }, { 14643, 10, -4 }, { -9768, 10, -4 }, { 14388, 10, -4 }, { 5432, 10, -4 }, { -673, 10, -4 }, { -391, 10, -4 }, { 6496, 10, -4 }, { -13075, 10, -4 }, { -3487, 10, -4 }, { -13105, 10, -4 }, { 7674, 10, -4 }, { -5039, 10, -4 }, { 7, 10, -2 }, { -18871, 10, -4 }, { -11983, 10, -4 }, { -2244, 10, -4 }, { -11942, 10, -4 }, { 10022, 10, -4 }, { -9374, 10, -4 }, { 1259, 10, -3 }, { 2892, 10, -4 }, { -11328, 10, -4 }, { -16273, 10, -4 }, { 24724, 10, -4 }, { 12809, 10, -4 }, { -19716, 10, -4 }, { -8987, 10, -4 }, { 17892, 10, -4 }, { 21487, 10, -4 }, { 553, 10, -4 }, { 15816, 10, -4 }, { -18588, 10, -4 }, { -22329, 10, -4 }, { 15837, 10, -4 }, { 1417, 10, -4 }, { -15226, 10, -4 }, { -28747, 10, -4 }, { -16655, 10, -4 }, { -21591, 10, -4 }, { 1767, 10, -3 }, { -16934, 10, -4 }, { 22142, 10, -4 }, { 489, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E98DD00000001" }, { 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 { 828465, 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 { 35523, 10, -3 } }, { urn 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}, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3108, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 191, 33, 193, 90, 46, 162, 108, 82, 185, 76, 2, 167, 132, 160, 151, 157, 143, 168, 71, 18, 80, 116, 134, 113, 81, 131, 169, 83, 58, 139, 37, 117, 128, 73, 36, 147, 189, 161, 196, 112, 119, 77, 163, 11, 104, 7, 148, 105, 101, 98, 182, 115, 126, 123, 86, 47, 133, 99, 103, 15, 145, 92, 174, 188, 31, 166, 42, 110, 121, 140, 50, 32, 111, 87, 102, 152, 146, 138, 56, 122, 170, 159, 78, 135, 29, 136, 178, 175, 114, 60, 62, 39, 69, 144, 124, 150, 186, 48, 156, 129, 63, 184, 158, 173, 49, 59, 8, 35, 53, 64, 89, 79, 149, 96, 40, 52, 19, 67, 141, 179, 27, 61, 194, 74, 142, 70, 51, 38, 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"2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 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 { "7", "1 3 cation", "1 6 acceptor", "4 4 5 6 12 cation", "6 13 14 15 20 21 22 rings", "6 23 24 25 26 27 28 rings", "6 3 4 7 8 9 10 rings", "6 5 6 12 16 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }