PC-Compounds ::= { { id { id cid 2965335 }, 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 }, element { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 26, 6, 10, 12, 17, 47, 5, 7, 8, 9, 6, 27, 28, 11, 29, 10, 30, 31, 12, 32, 33, 15, 16, 34, 35, 13, 14, 36, 37, 38, 39, 40, 41, 42, 43, 44, 18, 45, 19, 46, 21, 22, 48, 20, 49, 20, 50, 23, 51, 52, 53, 24, 54, 55, 56, 25, 57, 26, 58, 59 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 8, below 9, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 21, bottom 22, below 48, 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 }, conformers { { x { { 40981, 10, -4 }, { -39438, 10, -4 }, { 12638, 10, -4 }, { -1381, 10, -3 }, { -27749, 10, -4 }, { -38257, 10, -4 }, { -1619, 10, -3 }, { -7063, 10, -4 }, { -4475, 10, -4 }, { -27282, 10, -4 }, { -51955, 10, -4 }, { 6409, 10, -4 }, { -51466, 10, -4 }, { -6246, 10, -3 }, { -1403, 10, -4 }, { 763, 10, -4 }, { 25604, 10, -4 }, { 7014, 10, -4 }, { 9179, 10, -4 }, { 12306, 10, -4 }, { 31202, 10, -4 }, { 35196, 10, -4 }, { 21306, 10, -4 }, { 39937, 10, -4 }, { 48775, 10, -4 }, { 50238, 10, -4 }, { -31282, 10, -4 }, { -26619, 10, -4 }, { -35429, 10, -4 }, { -7198, 10, -4 }, { -19821, 10, -4 }, { -5771, 10, -4 }, { -13404, 10, -4 }, { -29128, 10, -4 }, { -24601, 10, -4 }, { -55116, 10, -4 }, { 12824, 10, -4 }, { 5285, 10, -4 }, { -46946, 10, -4 }, { -61573, 10, -4 }, { -45888, 10, -4 }, { -63542, 10, -4 }, { -72273, 10, -4 }, { -59862, 10, -4 }, { -5439, 10, -4 }, { -1173, 10, -4 }, { 6527, 10, -4 }, { 24061, 10, -4 }, { 9352, 10, -4 }, { 13258, 10, -4 }, { 32582, 10, -4 }, { 24527, 10, -4 }, { 40953, 10, -4 }, { 2702, 10, -3 }, { 28575, 10, -4 }, { 15427, 10, -4 }, { 37362, 10, -4 }, { 53794, 10, -4 }, { 56294, 10, -4 } }, y { { -10616, 10, -4 }, { -8682, 10, -4 }, { -24831, 10, -4 }, { 1177, 10, -4 }, { 4302, 10, -4 }, { -6499, 10, -4 }, { -3047, 10, -4 }, { -10494, 10, -4 }, { 13426, 10, -4 }, { -13379, 10, -4 }, { -226, 10, -3 }, { -13937, 10, -4 }, { 423, 10, -4 }, { -12892, 10, -4 }, { 184, 10, -2 }, { 19369, 10, -4 }, { -28241, 10, -4 }, { 29457, 10, -4 }, { 30426, 10, -4 }, { 35471, 10, -4 }, { -40242, 10, -4 }, { -16541, 10, -4 }, { 47294, 10, -4 }, { -9928, 10, -4 }, { 553, 10, -4 }, { 1291, 10, -4 }, { 1385, 10, -3 }, { 5743, 10, -4 }, { -15961, 10, -4 }, { -6317, 10, -4 }, { 5782, 10, -4 }, { -8129, 10, -4 }, { -19434, 10, -4 }, { -15056, 10, -4 }, { -23068, 10, -4 }, { 694, 10, -3 }, { -5111, 10, -4 }, { -17234, 10, -4 }, { -7941, 10, -4 }, { 1887, 10, -4 }, { 9539, 10, -4 }, { -14383, 10, -4 }, { -9919, 10, -4 }, { -22525, 10, -4 }, { 13972, 10, -4 }, { 15843, 10, -4 }, { -32995, 10, -4 }, { -3164, 10, -3 }, { 33316, 10, -4 }, { 3502, 10, -3 }, { -38073, 10, -4 }, { -48898, 10, -4 }, { -43205, 10, -4 }, { 46906, 10, -4 }, { 47639, 10, -4 }, { 56524, 10, -4 }, { -12251, 10, -4 }, { 722, 10, -3 }, { 8261, 10, -4 } }, z { { 14177, 10, -4 }, { 13412, 10, -4 }, { -6145, 10, -4 }, { 2679, 10, -4 }, { -3511, 10, -4 }, { -641, 10, -4 }, { 17459, 10, -4 }, { -4912, 10, -4 }, { 1344, 10, -4 }, { 1913, 10, -3 }, { -5806, 10, -4 }, { 128, 10, -3 }, { -20843, 10, -4 }, { -2616, 10, -4 }, { -11274, 10, -4 }, { 12769, 10, -4 }, { -464, 10, -4 }, { -12479, 10, -4 }, { 11566, 10, -4 }, { -1058, 10, -4 }, { -8074, 10, -4 }, { -626, 10, -4 }, { -2351, 10, -4 }, { -11484, 10, -4 }, { -7606, 10, -4 }, { 6071, 10, -4 }, { 639, 10, -4 }, { -14307, 10, -4 }, { -5424, 10, -4 }, { 22735, 10, -4 }, { 22929, 10, -4 }, { -15552, 10, -4 }, { -4726, 10, -4 }, { 29794, 10, -4 }, { 14785, 10, -4 }, { -712, 10, -4 }, { 1134, 10, -4 }, { 11636, 10, -4 }, { -26281, 10, -4 }, { -24819, 10, -4 }, { -23186, 10, -4 }, { 8177, 10, -4 }, { -6471, 10, -4 }, { -7138, 10, -4 }, { -20327, 10, -4 }, { 22827, 10, -4 }, { -6055, 10, -4 }, { 9875, 10, -4 }, { -22367, 10, -4 }, { 20532, 10, -4 }, { -18733, 10, -4 }, { -7263, 10, -4 }, { -4038, 10, -4 }, { -11688, 10, -4 }, { 5836, 10, -4 }, { -2214, 10, -4 }, { -21737, 10, -4 }, { -14497, 10, -4 }, { 11691, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002D3F5700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 649423, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18264784177165390730", "10670039 82 18265072254033713558", "1100329 8 18268713994788842414", "11045515 52 18265615386074308485", "11115154 58 17916566659006256341", "11578080 2 12462477754609680123", "11763715 3 18051156716655296702", "12596602 18 16487248902435725810", "12788726 201 18042684997006531688", "13004483 165 18196927765137551767", "13544653 18 18340773641473082027", "1361 2 18340763836141918514", "13911987 19 18336277807347166798", "14117953 113 18339076099432967876", "14170010 4 18412541037961883017", "14251757 17 17313380072210581807", "14347332 77 18052261700673151486", "14840074 17 18060137643631783815", "15664445 248 18409448077319695704", "15775530 1 17535205650220245035", "15927050 60 17764310939655179804", "167882 2 18193274315320469461", "17492 54 18188787157671823036", "17492 89 18052252891442194838", "17980427 23 17988371373463338769", "1813 80 18059583442795776151", "18393751 57 18057298748339559994", "18785283 64 18191028000432994845", "20715895 44 17313939693506222583", "20775438 99 17400882377087401565", "21285901 2 18041272188657000892", "21585483 110 18263083391358818396", "21703447 108 18121486969721630218", "23419403 2 17969198149189582581", "23557571 272 18191016799469413050", "23558518 356 17687181985483301122", "23559900 14 18261950860180232345", "24771750 20 17899429854504233797", "3298306 158 17973453392728979420", "46194498 28 18262226824887982383", "469060 322 18339932506952084224", "5265222 85 17036429908552215164", "5283173 99 17751353993711430871", "532947 4 18266743669698997988", "6443956 14 18411980286504774664", "6913067 236 18198887163662284010", "70251023 43 18052539867791996210", "81228 2 17758981232605738851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 52807, 10, -2 }, { 1079, 10, -2 }, { 465, 10, -2 }, { 157, 10, -2 }, { 86, 10, -1 }, { 392, 10, -2 }, { -26, 10, -2 }, { -68, 10, -1 }, { 208, 10, -2 }, { -562, 10, -2 }, { 74, 10, -2 }, { 78, 10, -2 }, { -4, 10, -2 }, { 73, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1089099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3065, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 12, 81, 101, 91, 104, 117, 63, 84, 33, 98, 74, 86, 109, 113, 93, 114, 60, 94, 30, 34, 76, 15, 88, 27, 116, 21, 42, 90, 85, 96, 19, 92, 70, 53, 14, 26, 99, 55, 75, 35, 80, 47, 72, 71, 87, 111, 43, 58, 95, 40, 79, 97, 29, 110, 69, 89, 23, 115, 78, 65, 83, 10, 100, 62, 107, 8, 106, 50, 54, 46, 61, 5, 38, 112, 52, 16, 103, 73, 4, 32, 22, 64, 105, 45, 57, 48, 56, 36, 25, 49, 20, 102, 66, 59, 67, 41, 39, 11, 44, 77, 3, 68, 7, 51, 37, 31, 24, 13, 6, 28, 17, 108, 18, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 0.28", "12 0.27", "15 -0.15", "16 -0.15", "17 0.45", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.14", "22 -0.14", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.11", "3 -0.9", "4 0.14", "45 0.15", "46 0.15", "47 0.36", "49 0.15", "50 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.28", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 11 13 14 hydrophobe", "5 1 22 24 25 26 rings", "6 2 4 5 6 7 10 rings", "6 9 15 16 18 19 20 rings" } } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }