PC-Compounds ::= { { id { id cid 57525847 }, 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 }, element { f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 26, 26, 26, 14, 19, 12, 17, 26, 13, 9, 10, 12, 11, 15, 14, 27, 28, 13, 16, 13, 29, 30, 18, 31, 17, 32, 18, 33, 20, 21, 23, 34, 24, 35, 23, 24, 25, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -50234, 10, -4 }, { -53224, 10, -4 }, { -32912, 10, -4 }, { 29607, 10, -4 }, { 11279, 10, -4 }, { -44452, 10, -4 }, { -11732, 10, -4 }, { 2132, 10, -4 }, { -9387, 10, -4 }, { 11519, 10, -4 }, { -16516, 10, -4 }, { 3098, 10, -4 }, { -9132, 10, -4 }, { 22252, 10, -4 }, { -13933, 10, -4 }, { -2825, 10, -3 }, { -32909, 10, -4 }, { -25825, 10, -4 }, { 34939, 10, -4 }, { 38704, 10, -4 }, { 36593, 10, -4 }, { 45777, 10, -4 }, { 44123, 10, -4 }, { 4201, 10, -3 }, { 51568, 10, -4 }, { -45094, 10, -4 }, { 16289, 10, -4 }, { 6246, 10, -4 }, { 29096, 10, -4 }, { 17353, 10, -4 }, { -8619, 10, -4 }, { -33594, 10, -4 }, { -29619, 10, -4 }, { 3786, 10, -3 }, { 33668, 10, -4 }, { 47095, 10, -4 }, { 43262, 10, -4 }, { 62453, 10, -4 }, { 49161, 10, -4 }, { 47544, 10, -4 } }, y { { -1679, 10, -3 }, { -28894, 10, -4 }, { -2543, 10, -3 }, { 13097, 10, -4 }, { 31658, 10, -4 }, { -8262, 10, -4 }, { 20075, 10, -4 }, { 21371, 10, -4 }, { 136, 10, -2 }, { 24838, 10, -4 }, { 11892, 10, -4 }, { 25095, 10, -4 }, { 18973, 10, -4 }, { 14225, 10, -4 }, { 7977, 10, -4 }, { 4693, 10, -4 }, { -1016, 10, -4 }, { 607, 10, -4 }, { 801, 10, -4 }, { -7751, 10, -4 }, { -3164, 10, -4 }, { -24234, 10, -4 }, { -20268, 10, -4 }, { -15682, 10, -4 }, { -37616, 10, -4 }, { -19794, 10, -4 }, { 34256, 10, -4 }, { 26647, 10, -4 }, { 17151, 10, -4 }, { 4782, 10, -4 }, { 9071, 10, -4 }, { 3601, 10, -4 }, { -3935, 10, -4 }, { -4936, 10, -4 }, { 3458, 10, -4 }, { -26814, 10, -4 }, { -18652, 10, -4 }, { -36886, 10, -4 }, { -44889, 10, -4 }, { -4157, 10, -3 } }, z { { 13917, 10, -4 }, { -4032, 10, -4 }, { 325, 10, -3 }, { -4949, 10, -4 }, { 14296, 10, -4 }, { -6501, 10, -4 }, { 26682, 10, -4 }, { -508, 10, -3 }, { -7325, 10, -4 }, { -15474, 10, -4 }, { 4523, 10, -4 }, { 8221, 10, -4 }, { 14946, 10, -4 }, { -17063, 10, -4 }, { -19111, 10, -4 }, { 5277, 10, -4 }, { -6576, 10, -4 }, { -18648, 10, -4 }, { -2084, 10, -4 }, { -12441, 10, -4 }, { 11186, 10, -4 }, { 3745, 10, -4 }, { -9526, 10, -4 }, { 14101, 10, -4 }, { 6866, 10, -4 }, { 18, 10, -2 }, { -125, 10, -2 }, { -24895, 10, -4 }, { -25106, 10, -4 }, { -19766, 10, -4 }, { -28493, 10, -4 }, { 14642, 10, -4 }, { -27773, 10, -4 }, { -22895, 10, -4 }, { 19289, 10, -4 }, { -17678, 10, -4 }, { 2448, 10, -3 }, { 7746, 10, -4 }, { -962, 10, -4 }, { 16255, 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 "036DC65700000003" }, { 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 { 79804, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35616, 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 18265340495826288406", "10074138 170 17629210307744408657", "10928967 22 17901117313196422666", "11387372 6 17553215306906893294", "11578080 2 18339063909846867916", "11640471 11 9294709941036356828", "11796584 16 18408885161551575845", "12363563 72 17896038742075411836", "12422481 6 17345215336650831427", "12553582 1 17703508882515198644", "12596599 1 18196945374645474390", "12824470 246 18411142437005951724", "14848178 5 18409157814196273583", "14866123 147 18194401092044062737", "15163728 17 8392344639239267973", "15475509 35 18053667155621569859", "15475509 8 17385714804252360831", "20567600 234 13758355596612391259", "20626108 58 18260823800284274644", "20775530 9 18408880729008708694", "21033648 29 15410627934466543433", "21421861 104 17773883175616697833", "21475661 188 11239457985284596611", "21864079 5 10519691294464673830", "22907989 373 14996584849026244740", "23559900 14 18261100929249759397", "25222932 49 17770780414011258118", "2838139 119 9871485179329529099", "3027735 51 17832408818031675213", "33382 64 18117005575132285971", "345986 75 17917439760577708921", "392239 28 17558522920485820624", "44062 13 17968652705712464783", "46194498 28 14637163371783249812", "463206 1 17822010878386380730", "484985 159 17758108199320500102", "57724786 102 12175609669502344454", "6433294 58 18118406386868571650", "7970288 3 18263362499787696478", "88748 71 18334018289181746959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48479, 10, -2 }, { 1111, 10, -2 }, { 394, 10, -2 }, { 193, 10, -2 }, { 266, 10, -2 }, { 14, 10, -1 }, { -27, 10, -2 }, { 149, 10, -1 }, { -59, 10, -2 }, { 15, 10, -2 }, { -9, 10, -1 }, { -21, 10, -2 }, { -107, 10, -2 }, { -81, 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 { 1057563, 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 { 2658, 10, -1 } } } } }, data { { urn { label "Conformer", name "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 { 3, 30, 41, 29, 113, 87, 46, 45, 108, 110, 60, 52, 96, 37, 105, 74, 40, 26, 6, 22, 53, 106, 10, 24, 88, 93, 75, 48, 68, 14, 27, 97, 89, 21, 61, 64, 114, 67, 31, 84, 17, 32, 109, 98, 15, 112, 111, 83, 39, 58, 82, 59, 104, 47, 102, 103, 42, 85, 91, 12, 38, 51, 49, 73, 1, 23, 90, 44, 99, 107, 78, 86, 81, 92, 2, 55, 76, 100, 43, 18, 5, 50, 69, 65, 94, 72, 8, 95, 62, 28, 16, 66, 36, 54, 77, 80, 7, 63, 9, 13, 35, 56, 79, 25, 33, 70, 4, 71, 34, 20, 57, 101, 19, 11 } } } } }, 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 { "33", "1 -0.34", "10 0.3", "11 0.09", "12 0.63", "13 0.48", "14 0.28", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.14", "26 1.3", "3 -0.34", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "5 -0.57", "6 -0.36", "7 -0.57", "8 -0.48", "9 0.12" } }, { 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 { 62, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 9 11 12 13 rings", "6 19 20 21 22 23 24 rings", "6 9 11 15 16 17 18 rings" } } }, count { heavy-atom 26, 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 } } }