PC-Compounds ::= { { id { id cid 53316276 }, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37, 39, 39, 39 }, aid2 { 38, 38, 38, 40, 40, 40, 21, 39, 21, 13, 15, 16, 12, 15, 15, 20, 47, 14, 17, 41, 14, 19, 21, 18, 42, 43, 22, 23, 24, 25, 44, 45, 46, 26, 48, 49, 27, 50, 28, 51, 29, 52, 30, 53, 33, 34, 32, 54, 32, 55, 31, 56, 31, 57, 38, 58, 36, 59, 37, 60, 36, 37, 40, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 41, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 4813, 10, -3 }, { 37257, 10, -4 }, { 41878, 10, -4 }, { 55157, 10, -4 }, { 39579, 10, -4 }, { 48214, 10, -4 }, { -51599, 10, -4 }, { -60324, 10, -4 }, { -19698, 10, -4 }, { -18384, 10, -4 }, { -264, 10, -3 }, { -30345, 10, -4 }, { -32661, 10, -4 }, { -37962, 10, -4 }, { -13867, 10, -4 }, { -12557, 10, -4 }, { -26713, 10, -4 }, { 516, 10, -4 }, { -40118, 10, -4 }, { 4046, 10, -4 }, { -51373, 10, -4 }, { -14624, 10, -4 }, { -35476, 10, -4 }, { 1737, 10, -4 }, { 11424, 10, -4 }, { 14408, 10, -4 }, { -11295, 10, -4 }, { -3215, 10, -3 }, { 13863, 10, -4 }, { 23551, 10, -4 }, { 2477, 10, -3 }, { -20059, 10, -4 }, { 26534, 10, -4 }, { 11896, 10, -4 }, { 33636, 10, -4 }, { 36149, 10, -4 }, { 2151, 10, -3 }, { 37741, 10, -4 }, { -64061, 10, -4 }, { 43909, 10, -4 }, { -36969, 10, -4 }, { -11083, 10, -4 }, { -18024, 10, -4 }, { -36061, 10, -4 }, { -50818, 10, -4 }, { -39502, 10, -4 }, { 733, 10, -4 }, { -2896, 10, -4 }, { 9103, 10, -4 }, { -7516, 10, -4 }, { -44918, 10, -4 }, { -6706, 10, -4 }, { 10592, 10, -4 }, { -1855, 10, -4 }, { -38969, 10, -4 }, { 14571, 10, -4 }, { 31996, 10, -4 }, { -17462, 10, -4 }, { 28595, 10, -4 }, { 2516, 10, -4 }, { 45516, 10, -4 }, { 19459, 10, -4 }, { -72, 10, -1 }, { -66537, 10, -4 }, { -62991, 10, -4 } }, y { { -2054, 10, -3 }, { -14334, 10, -4 }, { -35337, 10, -4 }, { 19369, 10, -4 }, { 2951, 10, -3 }, { 39022, 10, -4 }, { -59, 10, -2 }, { 4248, 10, -4 }, { -17347, 10, -4 }, { 597, 10, -3 }, { -8679, 10, -4 }, { 8752, 10, -4 }, { -15952, 10, -4 }, { -3586, 10, -4 }, { -6238, 10, -4 }, { -30189, 10, -4 }, { 17838, 10, -4 }, { -28582, 10, -4 }, { -28568, 10, -4 }, { 1686, 10, -4 }, { -1156, 10, -4 }, { 16061, 10, -4 }, { 27943, 10, -4 }, { -19106, 10, -4 }, { -36569, 10, -4 }, { 8258, 10, -4 }, { 24391, 10, -4 }, { 36272, 10, -4 }, { -17619, 10, -4 }, { -35081, 10, -4 }, { -25607, 10, -4 }, { 34496, 10, -4 }, { 1823, 10, -4 }, { 20791, 10, -4 }, { 20455, 10, -4 }, { 7921, 10, -4 }, { 26889, 10, -4 }, { -24008, 10, -4 }, { -4268, 10, -4 }, { 2697, 10, -3 }, { 14412, 10, -4 }, { -34058, 10, -4 }, { -37984, 10, -4 }, { -32877, 10, -4 }, { -26914, 10, -4 }, { -35957, 10, -4 }, { -18098, 10, -4 }, { 9057, 10, -4 }, { -2672, 10, -4 }, { 8454, 10, -4 }, { 29467, 10, -4 }, { -1318, 10, -3 }, { -43987, 10, -4 }, { 23042, 10, -4 }, { 44145, 10, -4 }, { -10261, 10, -4 }, { -41344, 10, -4 }, { 40991, 10, -4 }, { -7954, 10, -4 }, { 25949, 10, -4 }, { 2728, 10, -4 }, { 36652, 10, -4 }, { -9677, 10, -4 }, { 6355, 10, -4 }, { -8461, 10, -4 } }, z { { -9346, 10, -4 }, { -27124, 10, -4 }, { -23917, 10, -4 }, { -2634, 10, -4 }, { -13916, 10, -4 }, { 3557, 10, -4 }, { -13961, 10, -4 }, { 493, 10, -3 }, { 11048, 10, -4 }, { 16902, 10, -4 }, { 25061, 10, -4 }, { 8734, 10, -4 }, { 5573, 10, -4 }, { 4336, 10, -4 }, { 17461, 10, -4 }, { 10385, 10, -4 }, { -2921, 10, -4 }, { 3135, 10, -4 }, { 1861, 10, -4 }, { 3222, 10, -3 }, { -1279, 10, -4 }, { -9647, 10, -4 }, { -6877, 10, -4 }, { -7029, 10, -4 }, { 6569, 10, -4 }, { 2353, 10, -3 }, { -2033, 10, -3 }, { -17559, 10, -4 }, { -13759, 10, -4 }, { -159, 10, -4 }, { -10322, 10, -4 }, { -24285, 10, -4 }, { 21055, 10, -4 }, { 17946, 10, -4 }, { 7413, 10, -4 }, { 12997, 10, -4 }, { 9887, 10, -4 }, { -17508, 10, -4 }, { -20812, 10, -4 }, { -1213, 10, -4 }, { 15433, 10, -4 }, { 20545, 10, -4 }, { 4998, 10, -4 }, { -7348, 10, -4 }, { 297, 10, -4 }, { 9928, 10, -4 }, { 26672, 10, -4 }, { 36448, 10, -4 }, { 40933, 10, -4 }, { -669, 10, -3 }, { -172, 10, -3 }, { -10356, 10, -4 }, { 14467, 10, -4 }, { -25529, 10, -4 }, { -20636, 10, -4 }, { -21722, 10, -4 }, { 2592, 10, -4 }, { -32593, 10, -4 }, { 25332, 10, -4 }, { 19811, 10, -4 }, { 11174, 10, -4 }, { 5577, 10, -4 }, { -15573, 10, -4 }, { -21686, 10, -4 }, { -30851, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AB400000001" }, { 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 { 1051679, 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 { 35522, 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 { "10556698 54 18046891694198540229", "11578080 2 18341059514691658169", "12107698 1 17896017937027100424", "12156800 1 17823967949428779786", "13383661 66 17337565192353685727", "14840074 17 18114169879168886257", "15406563 42 18263369234147886108", "15975801 100 16952250911660282532", "16067690 210 17096952324170370164", "17974551 9 9618562332973678209", "20764821 26 18192707834903749049", "21857420 4 15447722965691473596", "23559900 14 18272647926960270411", "3298306 158 18129664239417691330", "35225 105 17771618224929202116", "4112364 45 14923942345515847759", "44802255 64 17906180895291942188", "46194498 28 18411418388712254906", "508706 21 18334856069823722495", "5171179 24 18337393721101222076", "5265222 85 17766285653864990840", "57527306 92 15015603067297279672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75286, 10, -2 }, { 1091, 10, -2 }, { 542, 10, -2 }, { 271, 10, -2 }, { 442, 10, -2 }, { 51, 10, -2 }, { -12, 10, -2 }, { 244, 10, -2 }, { 493, 10, -2 }, { -362, 10, -2 }, { 232, 10, -2 }, { -123, 10, -2 }, { 12, 10, -2 }, { 348, 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 { 163692, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 411, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 34, 69, 59, 74, 91, 36, 32, 9, 87, 58, 66, 82, 85, 31, 79, 12, 103, 51, 68, 101, 102, 64, 17, 95, 29, 14, 96, 88, 27, 94, 39, 10, 78, 54, 46, 72, 41, 45, 105, 52, 98, 80, 57, 6, 92, 97, 56, 40, 86, 53, 63, 99, 38, 2, 15, 30, 77, 44, 13, 107, 71, 67, 83, 25, 89, 76, 24, 84, 8, 100, 7, 20, 11, 50, 33, 65, 81, 104, 70, 61, 42, 3, 23, 37, 75, 90, 106, 16, 93, 60, 28, 49, 73, 26, 55, 5, 4, 18, 19, 62, 21, 48, 35, 43, 22 } } } } }, 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 { "54", "1 -0.34", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.04", "14 -0.12", "15 0.55", "16 0.51", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.34", "20 0.51", "21 0.71", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.15", "37 -0.15", "38 1.16", "39 0.28", "4 -0.34", "40 1.16", "47 0.4", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.43", "8 -0.57", "9 -0.52" } }, { 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 { 104, 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 11 donor", "1 8 acceptor", "4 9 10 11 15 cation", "6 17 22 23 27 28 32 rings", "6 18 24 25 29 30 31 rings", "6 26 33 34 35 36 37 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 40, 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 2 } } }