PC-Compounds ::= { { id { id cid 68453527 }, 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 }, element { f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 24, 28, 21, 23, 17, 43, 19, 10, 13, 34, 14, 16, 19, 13, 14, 13, 18, 11, 12, 29, 12, 30, 31, 32, 33, 15, 18, 20, 17, 35, 36, 22, 37, 38, 21, 21, 39, 40, 41, 42, 24, 25, 26, 27, 44, 28, 45, 28, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 4, top 16, bottom 22, below 37, 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 }, conformers { { x { { 46714, 10, -4 }, { 62663, 10, -4 }, { 26419, 10, -4 }, { -36645, 10, -4 }, { 759, 10, -3 }, { -44308, 10, -4 }, { -9917, 10, -4 }, { -27377, 10, -4 }, { -22407, 10, -4 }, { -54642, 10, -4 }, { -67331, 10, -4 }, { -5718, 10, -3 }, { -30686, 10, -4 }, { -14291, 10, -4 }, { -4854, 10, -4 }, { -20049, 10, -4 }, { -23911, 10, -4 }, { -9502, 10, -4 }, { 3418, 10, -4 }, { 9126, 10, -4 }, { 13156, 10, -4 }, { -13757, 10, -4 }, { 3543, 10, -3 }, { 4567, 10, -3 }, { 34391, 10, -4 }, { 54867, 10, -4 }, { 43588, 10, -4 }, { 53826, 10, -4 }, { -55657, 10, -4 }, { -68464, 10, -4 }, { -7653, 10, -3 }, { -59516, 10, -4 }, { -51504, 10, -4 }, { -4658, 10, -3 }, { -288, 10, -2 }, { -1641, 10, -3 }, { -24909, 10, -4 }, { -2831, 10, -4 }, { 16062, 10, -4 }, { -3859, 10, -4 }, { -16942, 10, -4 }, { -12935, 10, -4 }, { -39027, 10, -4 }, { 26535, 10, -4 }, { 62837, 10, -4 }, { 42795, 10, -4 } }, y { { -13054, 10, -4 }, { -66, 10, -2 }, { 5024, 10, -4 }, { 31718, 10, -4 }, { 24971, 10, -4 }, { -20261, 10, -4 }, { 10642, 10, -4 }, { -4981, 10, -4 }, { -28306, 10, -4 }, { -9967, 10, -4 }, { -11668, 10, -4 }, { -1478, 10, -4 }, { -17738, 10, -4 }, { -2612, 10, -4 }, { -12782, 10, -4 }, { 21147, 10, -4 }, { 25313, 10, -4 }, { -25487, 10, -4 }, { 13697, 10, -4 }, { -1007, 10, -3 }, { 2363, 10, -4 }, { 35047, 10, -4 }, { 2131, 10, -4 }, { -7039, 10, -4 }, { 8351, 10, -4 }, { -999, 10, -3 }, { 5399, 10, -4 }, { -3772, 10, -4 }, { -5199, 10, -4 }, { -20521, 10, -4 }, { -8068, 10, -4 }, { 8978, 10, -4 }, { -3498, 10, -4 }, { -29941, 10, -4 }, { 17593, 10, -4 }, { 29816, 10, -4 }, { 16695, 10, -4 }, { -34046, 10, -4 }, { -18412, 10, -4 }, { 30492, 10, -4 }, { 38367, 10, -4 }, { 44069, 10, -4 }, { 34185, 10, -4 }, { 15592, 10, -4 }, { -17129, 10, -4 }, { 10254, 10, -4 } }, z { { -18387, 10, -4 }, { 25709, 10, -4 }, { -13926, 10, -4 }, { 4809, 10, -4 }, { -14253, 10, -4 }, { 2405, 10, -4 }, { -8768, 10, -4 }, { -3103, 10, -4 }, { 139, 10, -4 }, { 2419, 10, -4 }, { 10248, 10, -4 }, { 14529, 10, -4 }, { -32, 10, -3 }, { -5715, 10, -4 }, { -5522, 10, -4 }, { -888, 10, -3 }, { 5271, 10, -4 }, { -252, 10, -3 }, { -11567, 10, -4 }, { -8347, 10, -4 }, { -11219, 10, -4 }, { 11098, 10, -4 }, { -408, 10, -3 }, { -646, 10, -3 }, { 8363, 10, -4 }, { 3604, 10, -4 }, { 18427, 10, -4 }, { 16046, 10, -4 }, { -7282, 10, -4 }, { 16383, 10, -4 }, { 5808, 10, -4 }, { 12946, 10, -4 }, { 2353, 10, -3 }, { 4402, 10, -4 }, { -14475, 10, -4 }, { -14534, 10, -4 }, { 11946, 10, -4 }, { -2143, 10, -4 }, { -8163, 10, -4 }, { 12041, 10, -4 }, { 21042, 10, -4 }, { 4937, 10, -4 }, { 13909, 10, -4 }, { 10354, 10, -4 }, { 1752, 10, -4 }, { 28108, 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 "0414849700000001" }, { 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 { 775733, 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 { 45706, 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 { "10006869 2 18197495126575988071", "10319926 262 18270675356293035154", "1100329 8 18264779937969047615", "11456790 92 18261972829692105515", "11646440 116 18341908424036944467", "12236239 1 17167858652023709406", "12403259 415 17846500305667553292", "12422481 6 18341344327015738961", "12633257 1 18059008509741050760", "12788726 201 18264786491508736676", "13004483 165 18335702796925111429", "13140716 1 18193843875555503103", "14178342 30 18338241440350839325", "14705955 166 17988639675189908064", "15042514 8 18261392191766009980", "15131766 46 15338255991951524378", "16728300 4 17532633686006335339", "17349148 13 18113625594436087959", "17492 54 10087649152881600283", "1813 80 17022903428696149862", "20642791 105 18334856083289444893", "21033648 29 17632282468381953906", "22122407 14 15984829306028314146", "22182313 1 18339931389923139695", "23557571 272 18271539614606329740", "23559900 14 18270413809637206182", "23845131 108 17621326736622905001", "244849 19 17273710758011797780", "25147074 1 18041014946297659836", "2838139 119 15482670147946925435", "3004659 81 18114473356471647158", "3472631 163 12175616326437922626", "3680242 22 18261398896494665379", "3886686 26 17614268975399103882", "392239 28 18131077017650015889", "465052 167 17022904570751430490", "469060 322 18340505386801543025", "5104073 3 18120385499783387467", "5171179 24 17840886074658630135", "58260988 647 15140673666182128161", "6004065 56 18058160816931981575", "653340 110 18270974427671798961", "7226269 152 18409730681856675431" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52415, 10, -2 }, { 1384, 10, -2 }, { 317, 10, -2 }, { 165, 10, -2 }, { 124, 10, -2 }, { 217, 10, -2 }, { 51, 10, -2 }, { -596, 10, -2 }, { 841, 10, -2 }, { -38, 10, -1 }, { 13, 10, -2 }, { 217, 10, -2 }, { 25, 10, -2 }, { 16, 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 { 1135317, 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 { 2875, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 75, 124, 208, 48, 173, 146, 66, 199, 23, 158, 177, 79, 174, 81, 193, 106, 201, 80, 138, 4, 162, 134, 205, 130, 172, 68, 152, 119, 131, 192, 207, 164, 185, 43, 166, 77, 111, 58, 195, 24, 89, 51, 113, 203, 176, 179, 129, 153, 95, 112, 42, 120, 6, 10, 70, 194, 133, 117, 169, 186, 132, 150, 155, 149, 31, 108, 105, 57, 128, 45, 41, 126, 73, 83, 32, 13, 170, 198, 60, 190, 206, 49, 116, 72, 21, 109, 191, 183, 17, 104, 103, 78, 54, 202, 29, 55, 114, 135, 178, 11, 107, 100, 25, 50, 85, 20, 197, 163, 27, 142, 86, 168, 121, 200, 37, 154, 88, 36, 187, 53, 125, 91, 74, 139, 184, 151, 98, 189, 63, 110, 87, 34, 93, 167, 38, 160, 14, 82, 3, 18, 15, 19, 144, 47, 188, 71, 67, 141, 127, 180, 39, 46, 90, 204, 196, 209, 64, 61, 147, 26, 145, 52, 7, 69, 137, 30, 8, 171, 122, 102, 94, 59, 136, 159, 115, 140, 101, 22, 62, 35, 33, 44, 182, 65, 143, 96, 12, 76, 123, 99, 156, 148, 16, 157, 181, 40, 28, 9, 2, 175, 84, 92, 97, 5, 161, 118, 165, 56 } } } } }, 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 { "39", "1 -0.19", "10 0.07", "11 -0.2", "12 -0.2", "13 0.72", "14 0.43", "15 0.03", "16 0.3", "17 0.28", "18 0.16", "19 0.62", "2 -0.19", "20 -0.18", "21 0.09", "23 0.08", "24 0.19", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "29 0.1", "3 -0.16", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.4", "38 0.15", "39 0.15", "4 -0.68", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.67", "7 -0.48", "8 -0.62", "9 -0.62" } }, { 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 { 66, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "4 6 8 9 13 cation", "6 23 24 25 26 27 28 rings", "6 7 14 15 19 20 21 rings", "6 8 9 13 14 15 18 rings" } } }, count { heavy-atom 28, 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 5 } } }