PC-Compounds ::= { { id { id cid 72674994 }, 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, 66, 67, 68, 69 }, element { 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 20, 53, 21, 23, 27, 32, 10, 14, 21, 16, 17, 23, 15, 19, 45, 23, 29, 54, 10, 11, 12, 13, 34, 35, 15, 18, 16, 36, 37, 17, 38, 39, 15, 20, 40, 41, 42, 43, 44, 19, 22, 24, 46, 47, 25, 26, 48, 27, 49, 28, 50, 51, 27, 52, 30, 55, 56, 31, 57, 58, 59, 60, 61, 33, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 20, below 40, 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, 66, 67, 68, 69 }, conformers { { x { { -46617, 10, -4 }, { -24945, 10, -4 }, { 39959, 10, -4 }, { 6196, 10, -4 }, { -23931, 10, -4 }, { 24329, 10, -4 }, { -22518, 10, -4 }, { 47544, 10, -4 }, { 197, 10, -4 }, { -10535, 10, -4 }, { -6108, 10, -4 }, { 12482, 10, -4 }, { 4579, 10, -4 }, { -30302, 10, -4 }, { -19785, 10, -4 }, { 20364, 10, -4 }, { 13051, 10, -4 }, { -407, 10, -4 }, { -10905, 10, -4 }, { -369, 10, -2 }, { -30035, 10, -4 }, { 12587, 10, -4 }, { 3744, 10, -3 }, { -9019, 10, -4 }, { -43638, 10, -4 }, { 14625, 10, -4 }, { 3967, 10, -4 }, { -48922, 10, -4 }, { 61539, 10, -4 }, { -62371, 10, -4 }, { 67217, 10, -4 }, { -5137, 10, -4 }, { 65998, 10, -4 }, { -11768, 10, -4 }, { -7375, 10, -4 }, { 1939, 10, -3 }, { 9304, 10, -4 }, { -4158, 10, -4 }, { 10539, 10, -4 }, { -37883, 10, -4 }, { 14285, 10, -4 }, { 28789, 10, -4 }, { 16531, 10, -4 }, { 7201, 10, -4 }, { -31743, 10, -4 }, { -42054, 10, -4 }, { -2968, 10, -3 }, { 21088, 10, -4 }, { -17741, 10, -4 }, { -50543, 10, -4 }, { -42755, 10, -4 }, { 24677, 10, -4 }, { -50732, 10, -4 }, { 45541, 10, -4 }, { -49965, 10, -4 }, { -41787, 10, -4 }, { 66877, 10, -4 }, { 62848, 10, -4 }, { -69943, 10, -4 }, { -61634, 10, -4 }, { -65793, 10, -4 }, { 62059, 10, -4 }, { 77786, 10, -4 }, { -1533, 10, -4 }, { -12355, 10, -4 }, { -9722, 10, -4 }, { 70906, 10, -4 }, { 55528, 10, -4 }, { 70767, 10, -4 } }, y { { -10595, 10, -4 }, { 36823, 10, -4 }, { 26876, 10, -4 }, { -60413, 10, -4 }, { 14514, 10, -4 }, { 2264, 10, -3 }, { -22439, 10, -4 }, { 21728, 10, -4 }, { 6486, 10, -4 }, { 16067, 10, -4 }, { -7299, 10, -4 }, { 6132, 10, -4 }, { 11749, 10, -4 }, { 1168, 10, -4 }, { -919, 10, -3 }, { 19233, 10, -4 }, { 24479, 10, -4 }, { -20056, 10, -4 }, { -29304, 10, -4 }, { -341, 10, -4 }, { 256, 10, -2 }, { -24752, 10, -4 }, { 23969, 10, -4 }, { -429, 10, -2 }, { 23367, 10, -4 }, { -38317, 10, -4 }, { -47256, 10, -4 }, { 36265, 10, -4 }, { 22656, 10, -4 }, { 34493, 10, -4 }, { 9347, 10, -4 }, { -69069, 10, -4 }, { -1662, 10, -4 }, { 13852, 10, -4 }, { 26515, 10, -4 }, { -1835, 10, -4 }, { 3764, 10, -4 }, { 13501, 10, -4 }, { 4033, 10, -4 }, { -96, 10, -4 }, { 27515, 10, -4 }, { 18313, 10, -4 }, { 26996, 10, -4 }, { 33025, 10, -4 }, { -26564, 10, -4 }, { 8886, 10, -4 }, { -2849, 10, -4 }, { -18003, 10, -4 }, { -49319, 10, -4 }, { 19738, 10, -4 }, { 15828, 10, -4 }, { -41816, 10, -4 }, { -11356, 10, -4 }, { 19029, 10, -4 }, { 43902, 10, -4 }, { 40221, 10, -4 }, { 2607, 10, -3 }, { 30263, 10, -4 }, { 30934, 10, -4 }, { 27268, 10, -4 }, { 44022, 10, -4 }, { 6152, 10, -4 }, { 10696, 10, -4 }, { -79143, 10, -4 }, { -6639, 10, -3 }, { -69551, 10, -4 }, { 1233, 10, -4 }, { -4, 10, -1 }, { -10822, 10, -4 } }, z { { 19343, 10, -4 }, { -1502, 10, -4 }, { -16042, 10, -4 }, { -8586, 10, -4 }, { 5042, 10, -4 }, { 554, 10, -4 }, { 2288, 10, -4 }, { 4974, 10, -4 }, { 4757, 10, -4 }, { 11073, 10, -4 }, { 3215, 10, -4 }, { 14307, 10, -4 }, { -9217, 10, -4 }, { 6452, 10, -4 }, { 4166, 10, -4 }, { 14272, 10, -4 }, { -8584, 10, -4 }, { -67, 10, -4 }, { -363, 10, -4 }, { 20156, 10, -4 }, { -907, 10, -4 }, { -3011, 10, -4 }, { -4298, 10, -4 }, { -3133, 10, -4 }, { -7034, 10, -4 }, { -5811, 10, -4 }, { -5822, 10, -4 }, { -13059, 10, -4 }, { 1458, 10, -4 }, { -19969, 10, -4 }, { -3327, 10, -4 }, { -844, 10, -3 }, { 7112, 10, -4 }, { 21759, 10, -4 }, { 10519, 10, -4 }, { 11388, 10, -4 }, { 24541, 10, -4 }, { -15616, 10, -4 }, { -14279, 10, -4 }, { -1336, 10, -4 }, { 18082, 10, -4 }, { 21105, 10, -4 }, { -18652, 10, -4 }, { -5028, 10, -4 }, { 2503, 10, -4 }, { 2303, 10, -3 }, { 28006, 10, -4 }, { -3248, 10, -4 }, { -3121, 10, -4 }, { 65, 10, -3 }, { -14933, 10, -4 }, { -8029, 10, -4 }, { 2812, 10, -3 }, { 14494, 10, -4 }, { -525, 10, -3 }, { -20398, 10, -4 }, { 10393, 10, -4 }, { -6314, 10, -4 }, { -12912, 10, -4 }, { -28159, 10, -4 }, { -24126, 10, -4 }, { -1246, 10, -3 }, { -5896, 10, -4 }, { -10772, 10, -4 }, { -1623, 10, -3 }, { 1496, 10, -4 }, { 16459, 10, -4 }, { 9283, 10, -4 }, { 3481, 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 "0454EEB200000001" }, { 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 { 723073, 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 { 71222, 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 { "10290309 65 18340782455289935702", "11763715 3 17324378779134067004", "12160290 23 17700118096055550283", "12422481 6 18040716940155219932", "13140716 1 18198366068323586867", "13540713 4 18043544820001341241", "14866123 147 17983588690507955226", "14955137 171 17114407848587175345", "15042514 8 17979643655634934338", "15230672 131 18410015421694450310", "15250474 111 18049443944718308164", "15361156 5 17827649363952480376", "15439362 3 17977100167803322133", "15775530 1 18191037703381198137", "16628084 112 18267297806227138454", "16728300 4 18040708173778452802", "16988056 13 17542490653157034773", "20771845 38 18343033193613521506", "21033648 29 18270669965476823712", "23559900 14 17976538317703523521", "23569943 247 14259698719988709644", "24771750 20 18264220127071925591", "255183 313 17982474855559314755", "38695281 34 18410572856155444080", "4017518 198 18339641140929441286", "4409770 3 18265044928634234621", "46194498 28 17901651680353421205", "5080951 261 17702938283029610284", "5085150 59 18339065034863425064", "508706 21 18127988601309476846", "5265222 85 18265065794097477492", "532947 4 18196657298282859468", "6669772 16 18340767027160195261", "7970288 3 17188409911996676542", "9961470 85 18343014460015903050", "9981440 41 18408604756022235033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63572, 10, -2 }, { 1145, 10, -2 }, { 839, 10, -2 }, { 143, 10, -2 }, { 911, 10, -2 }, { 1751, 10, -2 }, { -23, 10, -2 }, { -1748, 10, -2 }, { 186, 10, -2 }, { -62, 10, -2 }, { 423, 10, -2 }, { -144, 10, -2 }, { -61, 10, -2 }, { 233, 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 { 1342407, 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 { 3545, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 19, 45, 43, 28, 33, 39, 42, 17, 29, 5, 3, 6, 18, 22, 32, 44, 41, 24, 31, 37, 14, 12, 46, 38, 35, 20, 21, 34, 40, 11, 47, 8, 25, 36, 13, 48, 30, 49, 27, 26, 16, 4, 15, 7, 23, 2, 9 } } } } }, 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 { "32", "1 -0.68", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 0.3", "17 0.3", "19 -0.15", "2 -0.57", "20 0.28", "21 0.57", "22 -0.15", "23 0.69", "24 -0.15", "25 0.06", "26 -0.15", "27 0.08", "29 0.3", "3 -0.57", "32 0.28", "4 -0.36", "45 0.27", "48 0.15", "49 0.15", "5 -0.66", "52 0.15", "53 0.4", "54 0.37", "6 -0.66", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { 106, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 33 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "5 7 11 15 18 19 rings", "6 18 19 22 24 26 27 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 33, 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 } } }