PC-Compounds ::= { { id { id cid 54697156 }, 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 }, element { o, o, o, n, n, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 13, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 11, 38, 12, 14, 6, 12, 17, 10, 14, 27, 7, 15, 11, 16, 11, 12, 14, 10, 13, 21, 22, 23, 24, 18, 25, 26, 19, 28, 20, 29, 30, 31, 32, 33, 34, 35, 20, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3358, 10, -4 }, { -5227, 10, -4 }, { -19591, 10, -4 }, { 15798, 10, -4 }, { -23014, 10, -4 }, { 24724, 10, -4 }, { 20255, 10, -4 }, { -1874, 10, -4 }, { -46561, 10, -4 }, { -36816, 10, -4 }, { 6491, 10, -4 }, { 2712, 10, -4 }, { -4522, 10, -3 }, { -15716, 10, -4 }, { 37904, 10, -4 }, { 29078, 10, -4 }, { 20535, 10, -4 }, { -55452, 10, -4 }, { 46514, 10, -4 }, { 42103, 10, -4 }, { -44923, 10, -4 }, { -56781, 10, -4 }, { -38391, 10, -4 }, { -38477, 10, -4 }, { -46591, 10, -4 }, { -35184, 10, -4 }, { -1873, 10, -3 }, { 4182, 10, -3 }, { 25977, 10, -4 }, { 12757, 10, -4 }, { 29043, 10, -4 }, { 23372, 10, -4 }, { -54158, 10, -4 }, { -54327, 10, -4 }, { -65652, 10, -4 }, { 56648, 10, -4 }, { 48761, 10, -4 }, { -5767, 10, -4 } }, y { { -23666, 10, -4 }, { 23169, 10, -4 }, { 1358, 10, -4 }, { 16322, 10, -4 }, { -9814, 10, -4 }, { 5582, 10, -4 }, { -7648, 10, -4 }, { -99, 10, -4 }, { -3037, 10, -4 }, { -13584, 10, -4 }, { -1027, 10, -3 }, { 1412, 10, -3 }, { -626, 10, -4 }, { -2685, 10, -4 }, { 7925, 10, -4 }, { -18216, 10, -4 }, { 30077, 10, -4 }, { 9483, 10, -4 }, { -2658, 10, -4 }, { -15734, 10, -4 }, { 6405, 10, -4 }, { -6291, 10, -4 }, { -23113, 10, -4 }, { -15226, 10, -4 }, { -1006, 10, -3 }, { 3069, 10, -4 }, { -1248, 10, -3 }, { 17982, 10, -4 }, { -28596, 10, -4 }, { 37301, 10, -4 }, { 31742, 10, -4 }, { 3187, 10, -3 }, { 19133, 10, -4 }, { 11061, 10, -4 }, { 5977, 10, -4 }, { -652, 10, -4 }, { -24012, 10, -4 }, { -2452, 10, -3 } }, z { { 499, 10, -3 }, { 7965, 10, -4 }, { 2206, 10, -3 }, { 987, 10, -4 }, { 1882, 10, -4 }, { -2034, 10, -4 }, { -623, 10, -4 }, { 6706, 10, -4 }, { -1184, 10, -4 }, { 3952, 10, -4 }, { 3933, 10, -4 }, { 529, 10, -3 }, { -16238, 10, -4 }, { 11167, 10, -4 }, { -6392, 10, -4 }, { -3601, 10, -4 }, { -48, 10, -3 }, { -21175, 10, -4 }, { -9301, 10, -4 }, { -7905, 10, -4 }, { 4157, 10, -4 }, { 1099, 10, -4 }, { -121, 10, -3 }, { 14655, 10, -4 }, { -2165, 10, -3 }, { -18628, 10, -4 }, { -6938, 10, -4 }, { -7638, 10, -4 }, { -2629, 10, -4 }, { 2154, 10, -4 }, { 6201, 10, -4 }, { -10898, 10, -4 }, { -16172, 10, -4 }, { -31947, 10, -4 }, { -19305, 10, -4 }, { -1265, 10, -3 }, { -10154, 10, -4 }, { 8212, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03429CC400000001" }, { 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 { 466519, 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 { 35546, 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 { "10498660 4 16878488065513939901", "10967382 1 18196108831270474512", "11471102 20 18411144666536609182", "11796584 16 16805044013109843378", "12236239 1 17632027407179911195", "12403259 415 18113902710279416769", "12553582 1 18268172931972898362", "12730499 353 18040433270682297339", "12892183 10 8790613632329824255", "13134695 92 17989205988150395385", "13140716 1 15604002772886539216", "13464514 151 17895187762829760379", "13944108 23 16817396777208934373", "14251757 17 18261099743533031861", "14508225 48 18338242561843764364", "15210252 30 17385441007612331772", "15848700 24 18343589521222457508", "16945 1 18266481939071614312", "17349148 13 17275392014406714167", "17357779 13 18409168792143257805", "18186145 218 18260547853162316267", "18222031 100 17917992754934360670", "18769570 83 16515680057037762404", "200 152 17988929963492061715", "20645477 70 18341620368294564618", "21029758 11 18341903999872463248", "21637258 2 16200155344509426214", "221357 26 18410283710668005357", "221490 88 18122637307554283667", "22289505 5 18335134276361839868", "22393880 68 18334568083993478935", "2334 1 17548154667506490408", "23402539 116 18271255915337900998", "23402655 69 18410013238616713551", "23557571 272 13542202549504360475", "23559900 14 18270122439256409056", "2748010 2 17691428703385658352", "2871803 45 18411705357289961502", "3009799 131 18335975403057716374", "46194498 28 17969788669023100461", "5281201 14 18261674874113528493", "57100710 210 15698003994225387897", "59682541 52 18269535201415774023", "602551 16 14764630823879501711", "7471813 234 17632577158140033017", "7808743 9 16153420620061218991" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38402, 10, -2 }, { 997, 10, -2 }, { 236, 10, -2 }, { 143, 10, -2 }, { 896, 10, -2 }, { 11, 10, -1 }, { 14, 10, -2 }, { -107, 10, -2 }, { 662, 10, -2 }, { -167, 10, -2 }, { -17, 10, -2 }, { 188, 10, -2 }, { 19, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 808569, 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 { 2157, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 3, 7, 19, 14, 18, 11, 9, 4, 17, 8, 6, 16, 12, 2, 5, 10, 15 } } } } }, 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 { "23", "1 -0.53", "10 0.3", "11 0.05", "12 0.62", "14 0.62", "15 -0.15", "16 -0.15", "17 0.3", "19 -0.15", "2 -0.57", "20 -0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.45", "4 -0.48", "5 -0.73", "6 0.12", "7 0.03", "8 0.03" } }, { 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 { "7", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 4 6 7 8 11 12 rings", "6 6 7 15 16 19 20 rings" } } }, count { heavy-atom 20, 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 7 } } }