PC-Compounds ::= { { id { id cid 53301541 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 6, 13, 11, 17, 18, 19, 25, 26, 12, 15, 16, 7, 9, 27, 8, 28, 29, 10, 30, 31, 11, 14, 11, 32, 33, 13, 34, 35, 36, 37, 17, 38, 18, 39, 40, 19, 41, 42, 20, 43, 44, 45, 46, 21, 22, 23, 47, 24, 48, 25, 49, 25, 50, 51, 52, 53 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 27, parity any, 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 }, conformers { { x { { 19341, 10, -4 }, { -24357, 10, -4 }, { 77174, 10, -4 }, { -73007, 10, -4 }, { 5389, 10, -3 }, { 11889, 10, -4 }, { 15763, 10, -4 }, { 607, 10, -3 }, { -2769, 10, -4 }, { -8421, 10, -4 }, { -11563, 10, -4 }, { 40014, 10, -4 }, { 32687, 10, -4 }, { -10755, 10, -4 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10, -4 }, { -1418, 10, -4 }, { 13123, 10, -4 }, { 15106, 10, -4 }, { -5645, 10, -4 }, { 14369, 10, -4 }, { 16294, 10, -4 }, { 1125, 10, -4 }, { 14995, 10, -4 }, { -617, 10, -3 }, { 21569, 10, -4 }, { 404, 10, -4 }, { 14273, 10, -4 }, { 34872, 10, -4 }, { -14396, 10, -4 }, { -31959, 10, -4 }, { -29603, 10, -4 }, { -50172, 10, -4 }, { -40479, 10, -4 }, { -40825, 10, -4 }, { -44015, 10, -4 }, { 2781, 10, -4 }, { 15531, 10, -4 }, { -2022, 10, -4 }, { -1424, 10, -3 }, { 874, 10, -3 }, { 6884, 10, -4 }, { 23056, 10, -4 }, { 25154, 10, -4 }, { 10485, 10, -4 }, { 4545, 10, -4 }, { 19391, 10, -4 }, { 22734, 10, -4 }, { 6534, 10, -4 }, { 20951, 10, -4 }, { -16983, 10, -4 }, { 32352, 10, -4 }, { -5328, 10, -4 }, { 39726, 10, -4 }, { 37829, 10, -4 }, { 38303, 10, -4 } }, z { { 3864, 10, -4 }, { 592, 10, -4 }, { -3535, 10, -4 }, { 1206, 10, -4 }, { 276, 10, -3 }, { -3481, 10, -4 }, { 1424, 10, -4 }, { -3602, 10, -4 }, { -2097, 10, -4 }, { 1095, 10, -4 }, { -245, 10, -4 }, { 719, 10, -3 }, { -877, 10, -4 }, { -2568, 10, -4 }, { 13268, 10, -4 }, { -9545, 10, -4 }, { -855, 10, -4 }, { 8373, 10, -4 }, { -13902, 10, -4 }, { -313, 10, -4 }, { -1692, 10, -4 }, { 1583, 10, -4 }, { -1171, 10, -4 }, { 2105, 10, -4 }, { 727, 10, -4 }, { -304, 10, -4 }, { -14197, 10, -4 }, { -1927, 10, -4 }, { 12402, 10, -4 }, { -181, 10, -4 }, { -14576, 10, -4 }, { 11608, 10, -4 }, { -4774, 10, -4 }, { 17706, 10, -4 }, { 6846, 10, -4 }, { -11504, 10, -4 }, { 261, 10, -4 }, { -3988, 10, -4 }, { 22279, 10, -4 }, { 15941, 10, -4 }, { -7874, 10, -4 }, { -17725, 10, -4 }, { 6479, 10, -4 }, { 15956, 10, -4 }, { -22724, 10, -4 }, { -16557, 10, -4 }, { -3183, 10, -4 }, { 2695, 10, -4 }, { -2315, 10, -4 }, { 358, 10, -3 }, { 7848, 10, -4 }, { -10162, 10, -4 }, { 328, 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 "032D512500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype 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-2 }, { 1395, 10, -2 }, { 315, 10, -2 }, { 2, 10, -2 }, { -3004, 10, -2 }, { -78, 10, -2 }, { -218, 10, -2 }, { 28, 10, -2 }, { 152, 10, -2 }, { -31, 10, -2 }, { -13, 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 { 1081308, 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 { 2828, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 79, 80, 3, 25, 72, 35, 17, 92, 129, 117, 24, 39, 45, 121, 86, 123, 38, 23, 84, 74, 43, 88, 73, 36, 102, 30, 20, 108, 96, 89, 22, 10, 37, 34, 7, 105, 128, 131, 111, 120, 58, 18, 5, 19, 40, 97, 95, 116, 14, 16, 28, 62, 26, 78, 94, 49, 33, 27, 11, 47, 130, 42, 107, 41, 82, 4, 126, 103, 12, 69, 32, 59, 61, 50, 31, 48, 67, 104, 55, 68, 66, 8, 53, 54, 99, 122, 60, 127, 63, 109, 85, 52, 110, 65, 2, 100, 76, 6, 98, 106, 118, 81, 70, 83, 13, 119, 56, 9, 64, 93, 113, 125, 46, 75, 115, 87, 124, 21, 91, 71, 57, 112, 90, 114, 15, 101, 29, 51, 77 } } } } }, 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 { "29", "1 -0.56", "10 0.18", "11 -0.04", "12 0.27", "13 0.28", "14 -0.15", "15 0.27", "16 0.27", "17 0.09", "18 0.28", "19 0.28", "2 -0.28", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "3 -0.56", "38 0.15", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 0.46", "9 -0.18" } }, { 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 { 8, 10, 0 } }, { 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 cation", "5 2 9 11 14 17 rings", "6 20 21 22 23 24 25 rings", "6 3 5 15 16 18 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }