PC-Compounds ::= { { id { id cid 56693647 }, 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 }, element { f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 29, 29, 29, 15, 19, 8, 9, 13, 14, 19, 40, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 15, 17, 16, 18, 21, 20, 22, 19, 23, 24, 41, 25, 42, 26, 43, 27, 44, 28, 29, 27, 45, 28, 46, 47, 48 }, 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, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { -59924, 10, -4 }, { -48654, 10, -4 }, { -48152, 10, -4 }, { 21937, 10, -4 }, { 2138, 10, -3 }, { 1564, 10, -4 }, { 644, 10, -3 }, { -7353, 10, -4 }, { 3323, 10, -4 }, { -2385, 10, -4 }, { 8459, 10, -4 }, { -546, 10, -4 }, { 7082, 10, -4 }, { 1354, 10, -4 }, { 20149, 10, -4 }, { 31407, 10, -4 }, { -12404, 10, -4 }, { 30933, 10, -4 }, { 19277, 10, -4 }, { -23339, 10, -4 }, { 43141, 10, -4 }, { -14431, 10, -4 }, { 42365, 10, -4 }, { -36301, 10, -4 }, { 54393, 10, -4 }, { -27394, 10, -4 }, { 53999, 10, -4 }, { -38329, 10, -4 }, { -4799, 10, -3 }, { -17508, 10, -4 }, { -7889, 10, -4 }, { 1041, 10, -3 }, { -6263, 10, -4 }, { 7188, 10, -4 }, { -948, 10, -3 }, { 906, 10, -3 }, { 18622, 10, -4 }, { -10324, 10, -4 }, { 3785, 10, -4 }, { -5, 10, -2 }, { -21819, 10, -4 }, { 43603, 10, -4 }, { -6008, 10, -4 }, { 42385, 10, -4 }, { 63441, 10, -4 }, { -28971, 10, -4 }, { 62746, 10, -4 }, { -48342, 10, -4 } }, y { { -8349, 10, -4 }, { 287, 10, -3 }, { -18811, 10, -4 }, { 13746, 10, -4 }, { -35324, 10, -4 }, { 173, 10, -2 }, { -19334, 10, -4 }, { 23995, 10, -4 }, { 24122, 10, -4 }, { 38189, 10, -4 }, { 38319, 10, -4 }, { 45977, 10, -4 }, { 5087, 10, -4 }, { -6894, 10, -4 }, { 5995, 10, -4 }, { -1631, 10, -4 }, { -7274, 10, -4 }, { -15395, 10, -4 }, { -23823, 10, -4 }, { -7473, 10, -4 }, { 5538, 10, -4 }, { -7426, 10, -4 }, { -21948, 10, -4 }, { -7825, 10, -4 }, { -1052, 10, -4 }, { -7775, 10, -4 }, { -14803, 10, -4 }, { -7977, 10, -4 }, { -8023, 10, -4 }, { 24285, 10, -4 }, { 18508, 10, -4 }, { 18711, 10, -4 }, { 24394, 10, -4 }, { 37799, 10, -4 }, { 43435, 10, -4 }, { 43658, 10, -4 }, { 37893, 10, -4 }, { 47688, 10, -4 }, { 55814, 10, -4 }, { -26785, 10, -4 }, { -7352, 10, -4 }, { 16293, 10, -4 }, { -7272, 10, -4 }, { -327, 10, -2 }, { 453, 10, -3 }, { -7889, 10, -4 }, { -19996, 10, -4 }, { -8246, 10, -4 } }, z { { -23, 10, -3 }, { -15059, 10, -4 }, { -15222, 10, -4 }, { -18161, 10, -4 }, { -8724, 10, -4 }, { 75, 10, -3 }, { -2521, 10, -4 }, { -8735, 10, -4 }, { 13583, 10, -4 }, { -11416, 10, -4 }, { 11269, 10, -4 }, { 1595, 10, -4 }, { -1823, 10, -4 }, { 477, 10, -4 }, { -8827, 10, -4 }, { -3442, 10, -4 }, { 5932, 10, -4 }, { -1519, 10, -4 }, { -4815, 10, -4 }, { -2728, 10, -4 }, { -656, 10, -4 }, { 19732, 10, -4 }, { 336, 10, -3 }, { 2413, 10, -4 }, { 425, 10, -3 }, { 24873, 10, -4 }, { 6277, 10, -4 }, { 16215, 10, -4 }, { -6846, 10, -4 }, { -4601, 10, -4 }, { -18218, 10, -4 }, { 19972, 10, -4 }, { 18904, 10, -4 }, { -16756, 10, -4 }, { -17911, 10, -4 }, { 20816, 10, -4 }, { 7152, 10, -4 }, { 626, 10, -3 }, { -532, 10, -4 }, { -2664, 10, -4 }, { -13501, 10, -4 }, { -2199, 10, -4 }, { 26607, 10, -4 }, { 5008, 10, -4 }, { 6462, 10, -4 }, { 35618, 10, -4 }, { 1008, 10, -3 }, { 20422, 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 "0361138F00000001" }, { 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 { 1029553, 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 { 40606, 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 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297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 10, 5, 4, 9, 7, 8, 3, 2 } } } } }, 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 { "35", "1 -0.34", "13 0.11", "14 0.08", "15 0.47", "16 0.09", "17 0.03", "18 0.09", "19 0.54", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.84", "7 -0.54", "8 0.37", "9 0.37" } }, { 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 { 42, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "6 16 18 21 23 25 27 rings", "6 17 20 22 24 26 28 rings", "6 6 8 9 10 11 12 rings", "7 7 13 14 15 16 18 19 rings" } } }, count { heavy-atom 29, 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 4 } } }