PC-Compounds ::= { { id { id cid 71242762 }, 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 }, element { o, o, o, o, o, o, o, o, 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, 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, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 22, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 13, 42, 14, 43, 18, 19, 50, 22, 52, 21, 27, 57, 30, 15, 28, 29, 30, 58, 59, 13, 14, 15, 34, 13, 16, 17, 35, 36, 18, 19, 21, 37, 20, 25, 38, 18, 22, 24, 23, 26, 24, 23, 27, 30, 39, 40, 41, 31, 33, 32, 44, 45, 46, 47, 48, 49, 32, 51, 53, 54, 55, 56 }, order { single, single, single, single, double, single, single, single, single, double, 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, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 14, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 12, above 13, top 16, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 11, bottom 18, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 11, bottom 21, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 12, top 25, bottom 20, below 38, 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 }, conformers { { x { { 324, 10, -3 }, { 27863, 10, -4 }, { 2689, 10, -4 }, { 1636, 10, -3 }, { -21193, 10, -4 }, { 24305, 10, -4 }, { -41496, 10, -4 }, { 30363, 10, -4 }, { 42826, 10, -4 }, { 8252, 10, -4 }, { 19873, 10, -4 }, { -5264, 10, -4 }, { 6526, 10, -4 }, { 17861, 10, -4 }, { 28918, 10, -4 }, { -18503, 10, -4 }, { -7584, 10, -4 }, { 4117, 10, -4 }, { 1866, 10, -3 }, { -29658, 10, -4 }, { 2451, 10, -3 }, { -19206, 10, -4 }, { -30065, 10, -4 }, { 21136, 10, -4 }, { -23388, 10, -4 }, { -39736, 10, -4 }, { -40572, 10, -4 }, { 51169, 10, -4 }, { 47875, 10, -4 }, { 20572, 10, -4 }, { -50123, 10, -4 }, { -50526, 10, -4 }, { -39805, 10, -4 }, { 2463, 10, -3 }, { -2248, 10, -4 }, { 792, 10, -3 }, { 28349, 10, -4 }, { -16413, 10, -4 }, { -23805, 10, -4 }, { -16815, 10, -4 }, { -33432, 10, -4 }, { 9975, 10, -4 }, { 26913, 10, -4 }, { 50361, 10, -4 }, { 48945, 10, -4 }, { 6172, 10, -3 }, { 44223, 10, -4 }, { 45675, 10, -4 }, { 58778, 10, -4 }, { 17144, 10, -4 }, { -57973, 10, -4 }, { -13252, 10, -4 }, { -58657, 10, -4 }, { -31121, 10, -4 }, { -39916, 10, -4 }, { -48691, 10, -4 }, { -4941, 10, -3 }, { 353, 10, -4 }, { 6584, 10, -4 } }, y { { -31535, 10, -4 }, { -4855, 10, -4 }, { -6272, 10, -4 }, { 20188, 10, -4 }, { 6497, 10, -4 }, { 617, 10, -3 }, { 20056, 10, -4 }, { 34156, 10, -4 }, { -7976, 10, -4 }, { 34335, 10, -4 }, { -14426, 10, -4 }, { -10467, 10, -4 }, { -20443, 10, -4 }, { -3378, 10, -4 }, { -9628, 10, -4 }, { -15956, 10, -4 }, { -4546, 10, -4 }, { -4954, 10, -4 }, { 11017, 10, -4 }, { -5733, 10, -4 }, { 3837, 10, -4 }, { 1168, 10, -4 }, { 2345, 10, -4 }, { 14552, 10, -4 }, { -29466, 10, -4 }, { -461, 10, -3 }, { 11553, 10, -4 }, { -3855, 10, -4 }, { -20394, 10, -4 }, { 28575, 10, -4 }, { 4516, 10, -4 }, { 12595, 10, -4 }, { -1307, 10, -3 }, { -22914, 10, -4 }, { -2105, 10, -4 }, { -24586, 10, -4 }, { -16857, 10, -4 }, { -17219, 10, -4 }, { -29562, 10, -4 }, { -37576, 10, -4 }, { -31989, 10, -4 }, { -38407, 10, -4 }, { 2409, 10, -4 }, { -10698, 10, -4 }, { 6322, 10, -4 }, { -3533, 10, -4 }, { -22048, 10, -4 }, { -29171, 10, -4 }, { -19912, 10, -4 }, { 29168, 10, -4 }, { 5498, 10, -4 }, { 5209, 10, -4 }, { 19731, 10, -4 }, { -10789, 10, -4 }, { -23728, 10, -4 }, { -1119, 10, -3 }, { 25627, 10, -4 }, { 2931, 10, -3 }, { 43986, 10, -4 } }, z { { 542, 10, -3 }, { 23184, 10, -4 }, { 3189, 10, -3 }, { 18376, 10, -4 }, { 26589, 10, -4 }, { -26481, 10, -4 }, { 16057, 10, -4 }, { -13806, 10, -4 }, { -4866, 10, -4 }, { -7156, 10, -4 }, { 235, 10, -3 }, { -3281, 10, -4 }, { -3056, 10, -4 }, { 13118, 10, -4 }, { -9138, 10, -4 }, { -9433, 10, -4 }, { 10429, 10, -4 }, { 19766, 10, -4 }, { 8222, 10, -4 }, { -7563, 10, -4 }, { -14398, 10, -4 }, { 14024, 10, -4 }, { 4023, 10, -4 }, { -4548, 10, -4 }, { -4078, 10, -4 }, { -1728, 10, -3 }, { 5409, 10, -4 }, { -16142, 10, -4 }, { 973, 10, -4 }, { -8996, 10, -4 }, { -15654, 10, -4 }, { -4338, 10, -4 }, { -29618, 10, -4 }, { 737, 10, -3 }, { -975, 10, -3 }, { -13109, 10, -4 }, { -17394, 10, -4 }, { -20125, 10, -4 }, { 687, 10, -3 }, { -7362, 10, -4 }, { -7624, 10, -4 }, { 4013, 10, -4 }, { 29583, 10, -4 }, { -24669, 10, -4 }, { -19504, 10, -4 }, { -13155, 10, -4 }, { 11144, 10, -4 }, { -5216, 10, -4 }, { 2133, 10, -4 }, { 14757, 10, -4 }, { -23104, 10, -4 }, { 32015, 10, -4 }, { -3264, 10, -4 }, { -35883, 10, -4 }, { -27212, 10, -4 }, { -35755, 10, -4 }, { 15118, 10, -4 }, { -322, 10, -3 }, { -9808, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043F140A00000002" }, { 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 { 115557, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 81437, 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 { "10165383 225 16371307553049420457", "10366900 7 16443339858873687159", "10930396 42 18192401179831281034", "11595378 159 11674877797324897077", "11640471 11 17898549111330243251", "11828532 37 16988262280187074101", "12156800 1 14225525193219454925", "12166972 35 18271800224716383543", "12363563 72 15626229021836042507", "13134695 92 17606092053520124290", "13224815 77 18040990782874481159", "13544653 18 12319464251035061358", "13583140 156 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name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62221, 10, -2 }, { 924, 10, -2 }, { 301, 10, -2 }, { 257, 10, -2 }, { 341, 10, -2 }, { 106, 10, -2 }, { -54, 10, -2 }, { 23, 10, -2 }, { 453, 10, -2 }, { -105, 10, -2 }, { 73, 10, -2 }, { 2, 10, -1 }, { 32, 10, -2 }, { -178, 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 { 1373448, 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 { 33, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 1, 4, 3, 9, 7, 6, 8, 10, 5 } } } } }, 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 { "40", "1 -0.68", "10 -0.8", "12 0.14", "13 0.28", "14 0.48", "15 0.33", "16 0.14", "17 -0.12", "18 0.49", "19 -0.06", "2 -0.68", "20 -0.14", "21 0.49", "22 0.05", "23 0.03", "24 0.03", "26 -0.14", "27 0.08", "28 0.27", "29 0.27", "3 -0.57", "30 0.62", "31 -0.15", "32 -0.15", "33 0.14", "4 -0.53", "42 0.4", "43 0.4", "5 -0.53", "50 0.45", "51 0.15", "52 0.45", "53 0.15", "57 0.45", "58 0.37", "59 0.37", "6 -0.57", "7 -0.53", "8 -0.57", "9 -0.81" } }, { 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 { 26, 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 { "16", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation", "6 11 12 13 14 17 18 rings", "6 11 14 15 19 21 24 rings", "6 12 16 17 20 22 23 rings", "6 20 23 26 27 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 3, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 420 } } }