PC-Compounds ::= { { id { id cid 72946462 }, 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 }, element { cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 28, 28, 28, 29, 29, 29 }, aid2 { 26, 17, 28, 18, 29, 27, 45, 27, 9, 10, 13, 10, 15, 14, 21, 12, 16, 11, 17, 18, 14, 19, 15, 30, 20, 27, 21, 31, 22, 23, 24, 32, 26, 33, 34, 25, 35, 25, 36, 26, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 63568, 10, -4 }, { -37173, 10, -4 }, { 2105, 10, -4 }, { -30924, 10, -4 }, { -127, 10, -2 }, { -2158, 10, -4 }, { -21253, 10, -4 }, { 27591, 10, -4 }, { 7977, 10, -4 }, { -13823, 10, -4 }, { -17426, 10, -4 }, { 21092, 10, -4 }, { -2146, 10, -4 }, { 30713, 10, -4 }, { -14029, 10, -4 }, { 4729, 10, -4 }, { -29027, 10, -4 }, { -9298, 10, -4 }, { 24703, 10, -4 }, { 43742, 10, -4 }, { 14819, 10, -4 }, { -32502, 10, -4 }, { -12773, 10, -4 }, { 37807, 10, -4 }, { -24376, 10, -4 }, { 47335, 10, -4 }, { -1868, 10, -3 }, { -48784, 10, -4 }, { 891, 10, -4 }, { 5891, 10, -4 }, { -5243, 10, -4 }, { 17602, 10, -4 }, { 5129, 10, -3 }, { 12883, 10, -4 }, { -41334, 10, -4 }, { -6487, 10, -4 }, { 40406, 10, -4 }, { -27068, 10, -4 }, { -55672, 10, -4 }, { -46181, 10, -4 }, { -54072, 10, -4 }, { -5875, 10, -4 }, { -2685, 10, -4 }, { 10785, 10, -4 }, { -33863, 10, -4 } }, y { { -3181, 10, -4 }, { 7359, 10, -4 }, { 11486, 10, -4 }, { -40429, 10, -4 }, { -49564, 10, -4 }, { -8174, 10, -4 }, { -15153, 10, -4 }, { 17694, 10, -4 }, { 273, 10, -4 }, { -4659, 10, -4 }, { 9014, 10, -4 }, { -731, 10, -4 }, { -21776, 10, -4 }, { 8306, 10, -4 }, { -25857, 10, -4 }, { 9937, 10, -4 }, { 14565, 10, -4 }, { 16638, 10, -4 }, { -10409, 10, -4 }, { 7305, 10, -4 }, { 18327, 10, -4 }, { 2774, 10, -3 }, { 29814, 10, -4 }, { -11187, 10, -4 }, { 35363, 10, -4 }, { -2316, 10, -4 }, { -39349, 10, -4 }, { 13953, 10, -4 }, { 5014, 10, -4 }, { -27256, 10, -4 }, { 10955, 10, -4 }, { -17345, 10, -4 }, { 14212, 10, -4 }, { 26044, 10, -4 }, { 32756, 10, -4 }, { 35821, 10, -4 }, { -18684, 10, -4 }, { 45624, 10, -4 }, { 16694, 10, -4 }, { 22469, 10, -4 }, { 6765, 10, -4 }, { -3563, 10, -4 }, { 12054, 10, -4 }, { 1429, 10, -4 }, { -49771, 10, -4 } }, z { { 10243, 10, -4 }, { -9578, 10, -4 }, { 17874, 10, -4 }, { 6144, 10, -4 }, { -3911, 10, -4 }, { -5249, 10, -4 }, { 3689, 10, -4 }, { -18817, 10, -4 }, { -9543, 10, -4 }, { 955, 10, -4 }, { 4056, 10, -4 }, { -471, 10, -3 }, { -6549, 10, -4 }, { -9684, 10, -4 }, { -96, 10, -3 }, { -18955, 10, -4 }, { -1347, 10, -4 }, { 12446, 10, -4 }, { 4816, 10, -4 }, { -4877, 10, -4 }, { -23229, 10, -4 }, { 1642, 10, -4 }, { 15434, 10, -4 }, { 9448, 10, -4 }, { 10034, 10, -4 }, { 4594, 10, -4 }, { 82, 10, -4 }, { -14569, 10, -4 }, { 30518, 10, -4 }, { -11297, 10, -4 }, { -23109, 10, -4 }, { 9197, 10, -4 }, { -8619, 10, -4 }, { -30606, 10, -4 }, { -2154, 10, -4 }, { 21952, 10, -4 }, { 16873, 10, -4 }, { 12368, 10, -4 }, { -6505, 10, -4 }, { -20949, 10, -4 }, { -20918, 10, -4 }, { 29882, 10, -4 }, { 38098, 10, -4 }, { 33488, 10, -4 }, { 6726, 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 "0459131E00000001" }, { 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 { 1179991, 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 { 55913, 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 { "11370993 70 18268708299303570192", "11421498 54 18054760946521609541", "11578080 2 18122893489405304052", "11640471 11 18195824976254692976", "121448 382 18201439125812939737", "12160290 23 17916046657759859495", "12467345 10 17967533484453347897", "12788726 201 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"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 { 1, 6, 2, 5, 3, 4 } } } } }, 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 -0.18", "10 0.13", "11 0.05", "13 -0.3", "14 0.31", "15 0.14", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 0.81", "28 0.28", "29 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "45 0.5", "5 -0.57", "6 0.33", "7 -0.57", "8 -0.62", "9 -0.02" } }, { 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 { 5, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 acceptor", "3 4 5 27 anion", "3 6 7 10 cation", "5 6 7 10 13 15 rings", "6 11 17 18 22 23 25 rings", "6 12 14 19 20 24 26 rings", "6 8 9 12 14 16 21 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 1 } } }