PC-Compounds ::= { { id { id cid 52185169 }, 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 { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 16, 17, 18, 20, 9, 9, 11, 12, 15, 28, 10, 17, 40, 16, 41, 42, 27, 13, 14, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 38, 39, 18, 19, 21, 43, 21, 22, 44, 23, 24, 25, 45, 26, 46, 27, 47, 27, 48 }, order { double, double, single, single, single, 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, double, single, single, double, single, single, double, single, single, single, double, single, double, 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 { { -61362, 10, -4 }, { -17139, 10, -4 }, { 897, 10, -3 }, { 66331, 10, -4 }, { 48369, 10, -4 }, { -42072, 10, -4 }, { -18043, 10, -4 }, { -46754, 10, -4 }, { 53939, 10, -4 }, { -32364, 10, -4 }, { -34396, 10, -4 }, { -37532, 10, -4 }, { -36131, 10, -4 }, { -39405, 10, -4 }, { -41683, 10, -4 }, { -51062, 10, -4 }, { -11585, 10, -4 }, { 3138, 10, -4 }, { 1258, 10, -3 }, { 2228, 10, -3 }, { 25011, 10, -4 }, { 3033, 10, -3 }, { 44123, 10, -4 }, { 24358, 10, -4 }, { 51946, 10, -4 }, { 3218, 10, -3 }, { 45973, 10, -4 }, { -51936, 10, -4 }, { -3568, 10, -3 }, { -23902, 10, -4 }, { -38407, 10, -4 }, { -43694, 10, -4 }, { -27064, 10, -4 }, { -30162, 10, -4 }, { -46628, 10, -4 }, { -50143, 10, -4 }, { -3584, 10, -3 }, { -31306, 10, -4 }, { -45095, 10, -4 }, { -12592, 10, -4 }, { -52098, 10, -4 }, { -38229, 10, -4 }, { 10781, 10, -4 }, { 34679, 10, -4 }, { 49068, 10, -4 }, { 13647, 10, -4 }, { 6266, 10, -3 }, { 2719, 10, -3 } }, y { { -28251, 10, -4 }, { 40979, 10, -4 }, { 16991, 10, -4 }, { -26841, 10, -4 }, { -38842, 10, -4 }, { -8812, 10, -4 }, { 18057, 10, -4 }, { -45039, 10, -4 }, { -27814, 10, -4 }, { 17188, 10, -4 }, { -7923, 10, -4 }, { 1484, 10, -4 }, { 5982, 10, -4 }, { 15437, 10, -4 }, { -22712, 10, -4 }, { -31952, 10, -4 }, { 30065, 10, -4 }, { 29235, 10, -4 }, { 38917, 10, -4 }, { 18876, 10, -4 }, { 32189, 10, -4 }, { 7001, 10, -4 }, { 7835, 10, -4 }, { -5369, 10, -4 }, { -3701, 10, -4 }, { -16907, 10, -4 }, { -16073, 10, -4 }, { -6714, 10, -4 }, { 26699, 10, -4 }, { -10205, 10, -4 }, { -15502, 10, -4 }, { 289, 10, -4 }, { -626, 10, -4 }, { 6736, 10, -4 }, { 7248, 10, -4 }, { 17279, 10, -4 }, { 22879, 10, -4 }, { -262, 10, -2 }, { -22163, 10, -4 }, { 9482, 10, -4 }, { -52371, 10, -4 }, { -47887, 10, -4 }, { 49508, 10, -4 }, { 36654, 10, -4 }, { 17325, 10, -4 }, { -6427, 10, -4 }, { -2674, 10, -4 }, { -26374, 10, -4 } }, z { { 3764, 10, -4 }, { 768, 10, -4 }, { 777, 10, -4 }, { -777, 10, -4 }, { 3126, 10, -4 }, { -3377, 10, -4 }, { 4142, 10, -4 }, { -2064, 10, -4 }, { 935, 10, -4 }, { 5867, 10, -4 }, { 9588, 10, -4 }, { -13438, 10, -4 }, { 15591, 10, -4 }, { -7603, 10, -4 }, { -9107, 10, -4 }, { -1795, 10, -4 }, { 1706, 10, -4 }, { -97, 10, -4 }, { -2611, 10, -4 }, { -1203, 10, -4 }, { -3332, 10, -4 }, { -665, 10, -4 }, { -2564, 10, -4 }, { 1758, 10, -4 }, { -2044, 10, -4 }, { 2278, 10, -4 }, { 377, 10, -4 }, { -1298, 10, -4 }, { 10222, 10, -4 }, { 7433, 10, -4 }, { 16393, 10, -4 }, { -22411, 10, -4 }, { -15886, 10, -4 }, { 2476, 10, -3 }, { 18545, 10, -4 }, { -6245, 10, -4 }, { -14823, 10, -4 }, { -888, 10, -3 }, { -19504, 10, -4 }, { 4219, 10, -4 }, { 248, 10, -3 }, { -678, 10, -3 }, { -3786, 10, -4 }, { -5182, 10, -4 }, { -4468, 10, -4 }, { 3289, 10, -4 }, { -3566, 10, -4 }, { 419, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031C485100000001" }, { 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 { 516714, 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 { 66054, 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 { "10622 236 17914604193542566383", "10928967 22 18195549170755658375", "11069576 57 18119530096421059285", "11197282 1 18338234972235755183", "11315621 136 18335700606634215164", "11409948 35 18122903395014269159", "11409948 41 17622989611270426511", "11963148 33 18335977611172703314", "12107183 9 18270134478456123505", "12174731 88 18121495756865722666", "12422481 6 17202198509236042702", "12559416 138 18272077327712735254", "13989917 61 17760369186149385515", "14117953 113 18270680849466114253", "14168556 18 18411976976202646096", "14429380 30 18409450293185411594", "14866123 147 18269558248295296777", "14904385 45 18261958543993530163", "15320467 1 17834113421943575199", "15352361 1 18337954493770442048", "15728490 83 18410296882911124547", "15803439 3 16958135416029792493", "17492 89 18339077198258130477", "17909252 39 18267584783045425112", "19246450 95 17983315741964253729", "19301676 85 18265606577571852839", "20775530 9 18200307848633033077", "21133410 171 17611977765129287723", "23559900 14 18339348734813049585", "23569914 152 18053345952746050503", "24893989 43 17051906603468624655", "3246872 21 18264487287224130706", "325973 47 18337675333465132146", "3383291 50 18195807358979333497", "4280585 95 18263634096301975752", "437795 96 17768252310314975342", "44062 13 18335414660923603597", "4616759 239 17698706031790208992", "46194498 28 17243850466349438613", "463206 1 18337677407938805440", "484985 159 18265329513325672749", "5104073 3 18060703904878656185", "56633871 153 18340779143674114369", "6431902 208 18408886200902285466", "7970288 3 18410854360648546330", "88748 71 18338236067752595869" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50638, 10, -2 }, { 1473, 10, -2 }, { 607, 10, -2 }, { 9, 10, -1 }, { 203, 10, -2 }, { 127, 10, -2 }, { -5, 10, -2 }, { 1955, 10, -2 }, { 52, 10, -2 }, { -66, 10, -2 }, { 19, 10, -2 }, { -104, 10, -2 }, { -5, 10, -2 }, { -92, 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 { 1078699, 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 { 2805, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 11, 16, 39, 6, 66, 42, 22, 21, 25, 10, 54, 7, 9, 60, 15, 51, 24, 12, 41, 40, 2, 32, 8, 46, 44, 36, 67, 17, 3, 5, 14, 50, 48, 27, 4, 43, 35, 34, 38, 63, 58, 30, 23, 18, 37, 65, 55, 19, 26, 52, 47, 31, 64, 20, 53, 61, 45, 59, 33, 13, 49, 57, 28, 56, 62 } } } } }, 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 -0.57", "10 0.3", "11 0.5", "12 0.5", "15 0.56", "16 0.57", "17 0.71", "18 0.05", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.13", "28 0.45", "3 -0.28", "4 -0.52", "40 0.37", "41 0.37", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.52", "6 -0.96", "7 -0.73", "8 -0.8", "9 0.91" } }, { 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 { 82, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "1 8 donor", "5 3 18 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 6 } } }