PC-Compounds ::= { { id { id cid 70337016 }, 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 }, element { f, f, f, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 29, 29, 20, 22, 10, 20, 21, 13, 22, 48, 14, 49, 50, 11, 12, 14, 30, 17, 18, 31, 15, 32, 33, 16, 34, 35, 15, 16, 36, 20, 37, 38, 39, 40, 41, 19, 42, 43, 19, 44, 45, 46, 47, 51, 52, 53, 23, 24, 25, 26, 54, 27, 55, 28, 56, 28, 57, 29 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 9, bottom 20, below 37, parity clockwise, 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 }, conformers { { x { { -64075, 10, -4 }, { -69614, 10, -4 }, { -53749, 10, -4 }, { 56162, 10, -4 }, { -24325, 10, -4 }, { 47621, 10, -4 }, { -744, 10, -3 }, { 42785, 10, -4 }, { 28572, 10, -4 }, { 375, 10, -2 }, { 17623, 10, -4 }, { 22576, 10, -4 }, { 3352, 10, -4 }, { 36518, 10, -4 }, { 9253, 10, -4 }, { 14108, 10, -4 }, { 41127, 10, -4 }, { 38518, 10, -4 }, { 35367, 10, -4 }, { 47635, 10, -4 }, { 58025, 10, -4 }, { -20539, 10, -4 }, { -30418, 10, -4 }, { -42012, 10, -4 }, { -28096, 10, -4 }, { -51281, 10, -4 }, { -37365, 10, -4 }, { -48957, 10, -4 }, { -58871, 10, -4 }, { 35328, 10, -4 }, { 27384, 10, -4 }, { 21924, 10, -4 }, { 11073, 10, -4 }, { 16438, 10, -4 }, { 30463, 10, -4 }, { -93, 10, -3 }, { 29534, 10, -4 }, { 15639, 10, -4 }, { 1304, 10, -4 }, { 9516, 10, -4 }, { 20744, 10, -4 }, { 51692, 10, -4 }, { 35862, 10, -4 }, { 31141, 10, -4 }, { 48501, 10, -4 }, { 24657, 10, -4 }, { 40657, 10, -4 }, { -4929, 10, -4 }, { 48423, 10, -4 }, { 35665, 10, -4 }, { 65227, 10, -4 }, { 63461, 10, -4 }, { 5358, 10, -3 }, { -43977, 10, -4 }, { -1936, 10, -3 }, { -60241, 10, -4 }, { -35506, 10, -4 } }, y { { 23034, 10, -4 }, { 16408, 10, -4 }, { 31039, 10, -4 }, { -9134, 10, -4 }, { -35043, 10, -4 }, { 12391, 10, -4 }, { -19717, 10, -4 }, { -7663, 10, -4 }, { -16323, 10, -4 }, { 22669, 10, -4 }, { -20354, 10, -4 }, { -1318, 10, -3 }, { -29295, 10, -4 }, { -4388, 10, -4 }, { -32029, 10, -4 }, { -24766, 10, -4 }, { 36983, 10, -4 }, { 27773, 10, -4 }, { 41829, 10, -4 }, { -778, 10, -4 }, { 16678, 10, -4 }, { -23489, 10, -4 }, { -12421, 10, -4 }, { -13925, 10, -4 }, { -519, 10, -4 }, { -3527, 10, -4 }, { 988, 10, -3 }, { 8375, 10, -4 }, { 19491, 10, -4 }, { -24918, 10, -4 }, { 19774, 10, -4 }, { -235, 10, -2 }, { -11804, 10, -4 }, { -4105, 10, -4 }, { -11166, 10, -4 }, { -38677, 10, -4 }, { 3782, 10, -4 }, { -40939, 10, -4 }, { -34311, 10, -4 }, { -21857, 10, -4 }, { -33243, 10, -4 }, { 39714, 10, -4 }, { 40628, 10, -4 }, { 23994, 10, -4 }, { 26974, 10, -4 }, { 44135, 10, -4 }, { 50117, 10, -4 }, { -9893, 10, -4 }, { 247, 10, -4 }, { -8862, 10, -4 }, { 22959, 10, -4 }, { 8059, 10, -4 }, { 21964, 10, -4 }, { -23104, 10, -4 }, { 949, 10, -4 }, { -4895, 10, -4 }, { 19094, 10, -4 } }, z { { 11465, 10, -4 }, { -8489, 10, -4 }, { -5845, 10, -4 }, { 4133, 10, -4 }, { 576, 10, -4 }, { 578, 10, -3 }, { 4772, 10, -4 }, { -21666, 10, -4 }, { -3586, 10, -4 }, { 2169, 10, -4 }, { -13541, 10, -4 }, { 10178, 10, -4 }, { 5551, 10, -4 }, { -8856, 10, -4 }, { -8305, 10, -4 }, { 15467, 10, -4 }, { 6645, 10, -4 }, { -12354, 10, -4 }, { -6825, 10, -4 }, { 981, 10, -4 }, { 15081, 10, -4 }, { 2315, 10, -4 }, { 1552, 10, -4 }, { -6057, 10, -4 }, { 8446, 10, -4 }, { -6777, 10, -4 }, { 7727, 10, -4 }, { 116, 10, -4 }, { -655, 10, -4 }, { -2352, 10, -4 }, { 5292, 10, -4 }, { -2311, 10, -3 }, { -15639, 10, -4 }, { 9618, 10, -4 }, { 17517, 10, -4 }, { 9301, 10, -4 }, { -10518, 10, -4 }, { -7741, 10, -4 }, { -15508, 10, -4 }, { 24993, 10, -4 }, { 17608, 10, -4 }, { 7494, 10, -4 }, { 15513, 10, -4 }, { -19477, 10, -4 }, { -16823, 10, -4 }, { -6472, 10, -4 }, { -11592, 10, -4 }, { 4974, 10, -4 }, { -24781, 10, -4 }, { -2885, 10, -3 }, { 9768, 10, -4 }, { 19063, 10, -4 }, { 2356, 10, -3 }, { -11535, 10, -4 }, { 14728, 10, -4 }, { -12768, 10, -4 }, { 13183, 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 "043141F800000001" }, { 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 { 637911, 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 { 40596, 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 { "10042902 136 9583248266021211194", "10439779 11 18265889168981000056", "10763959 59 18411424994910292734", "10928967 22 10881671455841164496", "11070050 100 16515685524467606186", "12104220 4 17894914083135043092", "12107183 9 18261938740093915970", "12422481 6 17168134654900894557", "13103583 49 12324781484946119622", "13885169 86 18412270510946695401", "13944108 23 18119254965095376348", "13965767 371 17894906304622235270", "14117953 113 18410856525850302964", "14168556 18 18335989779115655539", "14251764 38 18265899240499791660", "14251764 75 18410863187291766553", "14739800 52 18336531802991450322", "14848178 96 18339083790932722568", "14932702 115 18059018418020100200", "14950920 106 12901539144133204775", "15001296 14 18334573572671597969", "15082195 135 18272925008422729623", "15142526 21 18186800309499802579", "15238133 3 18261114136648571646", "15320291 9 17977948208974695337", "16708801 149 18265891539333929396", "1813 80 12103847847591164698", "18608769 82 18340768252123036987", "19053607 189 18196082472825058200", "20691028 202 18341616976151726673", "20715895 44 18413669115200841194", "21315763 76 18341896251313585497", "21388113 180 18408608075921230165", "21475661 188 18409168835551736582", "23559900 14 18058171631005862247", "245318 6 18042135408301086932", "2748736 6 18410564115385501537", "2838139 119 18412258467125498894", "3472631 163 18412261714558494751", "3680242 22 18260542303990684584", "376196 1 18410014355356384646", "4066623 53 17838628760259502158", "4144715 1 18045226188018344426", "4487111 67 17041204013118783828", "5104073 3 17967811635263353619", "5223283 242 17698753340037783527", "57091435 61 18408882932220962307", "5951187 136 18341901740329295222", "6036956 94 17543352008927323077", "6371009 1 18341326704396074576", "9981440 41 18336265729741537643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5483, 10, -1 }, { 1636, 10, -2 }, { 509, 10, -2 }, { 133, 10, -2 }, { 1389, 10, -2 }, { 233, 10, -2 }, { 16, 10, -2 }, { 1597, 10, -2 }, { 6, 10, -2 }, { -152, 10, -2 }, { 25, 10, -2 }, { -122, 10, -2 }, { -14, 10, -2 }, { 29, 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 { 1149294, 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 { 3109, 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, 19, 76, 123, 126, 9, 64, 112, 29, 119, 98, 33, 43, 48, 58, 50, 38, 116, 17, 106, 91, 131, 41, 77, 90, 39, 102, 10, 124, 44, 7, 96, 47, 55, 6, 105, 32, 121, 60, 70, 88, 139, 14, 24, 95, 46, 133, 31, 37, 20, 22, 59, 78, 74, 51, 138, 80, 117, 45, 89, 40, 25, 125, 87, 63, 85, 81, 110, 104, 8, 127, 94, 129, 109, 101, 56, 61, 83, 2, 118, 137, 100, 113, 4, 69, 136, 92, 128, 99, 16, 86, 97, 27, 79, 72, 36, 73, 35, 3, 5, 108, 54, 62, 28, 67, 93, 115, 12, 71, 11, 82, 132, 84, 142, 42, 65, 107, 23, 26, 114, 15, 53, 66, 21, 34, 52, 30, 140, 68, 120, 130, 18, 57, 49, 122, 134, 75, 135, 13, 103, 111, 141 } } } } }, 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 { "28", "1 -0.34", "10 0.22", "13 0.3", "14 0.33", "2 -0.34", "20 0.57", "21 0.3", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 1.16", "3 -0.34", "4 -0.57", "48 0.37", "49 0.36", "5 -0.57", "50 0.36", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.59", "7 -0.73", "8 -0.99" } }, { 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 { 1, 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 7 donor", "1 8 cation", "1 8 donor", "4 10 17 18 19 rings", "6 23 24 25 26 27 28 rings", "6 9 11 12 13 15 16 rings" } } }, count { heavy-atom 29, 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 2 } } }