PC-Compounds ::= { { id { id cid 60185045 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 35, 36, 36, 36 }, aid2 { 16, 20, 65, 31, 36, 9, 10, 16, 11, 14, 19, 13, 18, 24, 34, 35, 9, 10, 11, 12, 37, 38, 39, 40, 41, 42, 13, 15, 14, 20, 43, 18, 23, 17, 21, 22, 44, 27, 29, 45, 46, 47, 48, 25, 49, 50, 26, 51, 52, 30, 53, 54, 55, 56, 28, 57, 58, 28, 59, 60, 31, 61, 62, 63, 32, 33, 31, 64, 34, 66, 35, 67, 68, 69, 70, 71, 72 }, order { double, 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, double, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 20, bottom 13, below 43, 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 }, conformers { { x { { -34745, 10, -4 }, { 40894, 10, -4 }, { -14207, 10, -4 }, { -21183, 10, -4 }, { 21645, 10, -4 }, { 16534, 10, -4 }, { 67696, 10, -4 }, { -2884, 10, -4 }, { -7852, 10, -4 }, { -17194, 10, -4 }, { 7515, 10, -4 }, { 1836, 10, -4 }, { 14845, 10, -4 }, { 25433, 10, -4 }, { -4765, 10, -4 }, { -33268, 10, -4 }, { -44941, 10, -4 }, { 4741, 10, -4 }, { 25174, 10, -4 }, { 28145, 10, -4 }, { -4733, 10, -3 }, { -57262, 10, -4 }, { -17686, 10, -4 }, { 28893, 10, -4 }, { -59788, 10, -4 }, { -69719, 10, -4 }, { 1873, 10, -4 }, { -72078, 10, -4 }, { 40059, 10, -4 }, { -20668, 10, -4 }, { -11024, 10, -4 }, { 46625, 10, -4 }, { 47295, 10, -4 }, { 60328, 10, -4 }, { 60969, 10, -4 }, { -3906, 10, -4 }, { -6947, 10, -4 }, { -4369, 10, -4 }, { -18402, 10, -4 }, { -22186, 10, -4 }, { 5542, 10, -4 }, { 6133, 10, -4 }, { 34782, 10, -4 }, { -42982, 10, -4 }, { 2078, 10, -3 }, { 21115, 10, -4 }, { 28351, 10, -4 }, { 20704, 10, -4 }, { -4844, 10, -3 }, { -38658, 10, -4 }, { -55544, 10, -4 }, { -59181, 10, -4 }, { -25389, 10, -4 }, { 27485, 10, -4 }, { 37127, 10, -4 }, { 31203, 10, -4 }, { -58096, 10, -4 }, { -61589, 10, -4 }, { -78465, 10, -4 }, { -68622, 10, -4 }, { 9742, 10, -4 }, { -80668, 10, -4 }, { -74612, 10, -4 }, { -30662, 10, -4 }, { 42561, 10, -4 }, { 4129, 10, -3 }, { 42512, 10, -4 }, { 65919, 10, -4 }, { 67066, 10, -4 }, { -8166, 10, -4 }, { -717, 10, -4 }, { 4488, 10, -4 } }, y { { -18742, 10, -4 }, { -5541, 10, -4 }, { 58202, 10, -4 }, { -13976, 10, -4 }, { -14649, 10, -4 }, { 22498, 10, -4 }, { -21601, 10, -4 }, { -8684, 10, -4 }, { -13477, 10, -4 }, { -11075, 10, -4 }, { -17902, 10, -4 }, { 617, 10, -3 }, { 8974, 10, -4 }, { -779, 10, -4 }, { 18238, 10, -4 }, { -16421, 10, -4 }, { 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-2916, 10, -4 }, { 77659, 10, -4 }, { 68193, 10, -4 }, { 66305, 10, -4 } }, z { { 22467, 10, -4 }, { -28681, 10, -4 }, { 6839, 10, -4 }, { 4558, 10, -4 }, { -7465, 10, -4 }, { -6239, 10, -4 }, { 11591, 10, -4 }, { -3667, 10, -4 }, { 10213, 10, -4 }, { -9062, 10, -4 }, { -10548, 10, -4 }, { -3815, 10, -4 }, { -7209, 10, -4 }, { -11194, 10, -4 }, { -475, 10, -4 }, { 10478, 10, -4 }, { 1104, 10, -4 }, { -2155, 10, -4 }, { 6368, 10, -4 }, { -26264, 10, -4 }, { -4867, 10, -4 }, { 862, 10, -3 }, { 3885, 10, -4 }, { -792, 10, -3 }, { -13687, 10, -4 }, { -198, 10, -4 }, { 22, 10, -3 }, { -6183, 10, -4 }, { 8193, 10, -4 }, { 6292, 10, -4 }, { 4472, 10, -4 }, { 3871, 10, -4 }, { 14211, 10, -4 }, { 5785, 10, -4 }, { 15662, 10, -4 }, { 4797, 10, -4 }, { 18479, 10, -4 }, { 13481, 10, -4 }, { -15701, 10, -4 }, { -13489, 10, -4 }, { -8105, 10, -4 }, { -21418, 10, -4 }, { -6228, 10, -4 }, { -7025, 10, -4 }, { 9311, 10, -4 }, { 13447, 10, -4 }, { -29784, 10, -4 }, { -323, 10, -2 }, { 3168, 10, -4 }, { -10769, 10, -4 }, { 12217, 10, -4 }, { 17516, 10, -4 }, { 5411, 10, -4 }, { -15984, 10, -4 }, { -10483, 10, -4 }, { 1477, 10, -4 }, { -2255, 10, -3 }, { -17258, 10, -4 }, { 5675, 10, -4 }, { -8285, 10, -4 }, { -1327, 10, -4 }, { -12978, 10, -4 }, { 183, 10, -3 }, { 9623, 10, -4 }, { -38238, 10, -4 }, { -863, 10, -4 }, { 17733, 10, -4 }, { 2591, 10, -4 }, { 20297, 10, -4 }, { 7144, 10, -4 }, { -5677, 10, -4 }, { 11662, 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 "039659D500000001" }, { 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 { 981884, 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 { 66153, 10, -3 } }, { urn 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}, value fvec { { 70333, 10, -2 }, { 1427, 10, -2 }, { 724, 10, -2 }, { 164, 10, -2 }, { 805, 10, -2 }, { 1655, 10, -2 }, { 68, 10, -2 }, { -2243, 10, -2 }, { -233, 10, -2 }, { 15, 10, -1 }, { -161, 10, -2 }, { -142, 10, -2 }, { -73, 10, -2 }, { -24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1533463, 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 { 3825, 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 { 1, 13, 27, 15, 9, 7, 5, 26, 17, 10, 4, 25, 21, 16, 11, 22, 23, 14, 8, 18, 19, 31, 28, 30, 20, 12, 3, 6, 29, 2, 24 } } } } }, 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 { "38", "1 -0.57", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "16 0.57", "17 0.06", "18 -0.15", "19 0.41", "2 -0.68", "20 0.28", "23 -0.15", "24 0.26", "27 -0.15", "29 -0.14", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 -0.15", "34 0.16", "35 0.16", "36 0.28", "4 -0.51", "5 -0.81", "53 0.15", "6 0.05", "61 0.15", "64 0.15", "65 0.4", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "8 0.16", "9 0.22" } }, { 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 { 84, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 7 acceptor", "4 4 8 9 10 rings", "5 6 12 13 15 18 rings", "6 15 18 23 27 30 31 rings", "6 17 21 22 25 26 28 rings", "6 5 8 11 12 13 14 rings", "6 7 29 32 33 34 35 rings" } } }, count { heavy-atom 36, 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 } } }