PC-Compounds ::= { { id { id cid 51361205 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 7, 36, 16, 9, 10, 28, 8, 16, 29, 11, 13, 30, 9, 12, 8, 9, 25, 26, 27, 12, 17, 15, 16, 18, 14, 19, 15, 20, 31, 21, 32, 22, 33, 23, 34, 24, 35, 22, 37, 38, 24, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 25, 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 }, conformers { { x { { -12451, 10, -4 }, { 1095, 10, -3 }, { -36115, 10, -4 }, { 6721, 10, -4 }, { 38816, 10, -4 }, { -38524, 10, -4 }, { -15046, 10, -4 }, { -7558, 10, -4 }, { -29972, 10, -4 }, { -49524, 10, -4 }, { 29351, 10, -4 }, { -50773, 10, -4 }, { 51296, 10, -4 }, { 49637, 10, -4 }, { 3574, 10, -3 }, { 1541, 10, -3 }, { -60337, 10, -4 }, { -63491, 10, -4 }, { 63798, 10, -4 }, { 60997, 10, -4 }, { -72922, 10, -4 }, { -74494, 10, -4 }, { 74923, 10, -4 }, { 73568, 10, -4 }, { -1145, 10, -3 }, { -9717, 10, -4 }, { -10479, 10, -4 }, { -31601, 10, -4 }, { 10525, 10, -4 }, { 36948, 10, -4 }, { 31167, 10, -4 }, { -59092, 10, -4 }, { -64817, 10, -4 }, { 64863, 10, -4 }, { 60084, 10, -4 }, { -14944, 10, -4 }, { -81641, 10, -4 }, { -84403, 10, -4 }, { 84782, 10, -4 }, { 82366, 10, -4 } }, y { { -17563, 10, -4 }, { 17894, 10, -4 }, { 8889, 10, -4 }, { -4622, 10, -4 }, { 12918, 10, -4 }, { -12777, 10, -4 }, { -474, 10, -3 }, { -3371, 10, -4 }, { -3247, 10, -4 }, { 7069, 10, -4 }, { 3367, 10, -4 }, { -6535, 10, -4 }, { 7153, 10, -4 }, { -654, 10, -3 }, { -8782, 10, -4 }, { 6178, 10, -4 }, { 15887, 10, -4 }, { -1183, 10, -3 }, { 12955, 10, -4 }, { -14871, 10, -4 }, { 10445, 10, -4 }, { -3164, 10, -4 }, { 4495, 10, -4 }, { -9207, 10, -4 }, { 2711, 10, -4 }, { 6278, 10, -4 }, { -11312, 10, -4 }, { 17659, 10, -4 }, { -14003, 10, -4 }, { 22781, 10, -4 }, { -18383, 10, -4 }, { 26445, 10, -4 }, { -22389, 10, -4 }, { 23621, 10, -4 }, { -25568, 10, -4 }, { -24326, 10, -4 }, { 1694, 10, -3 }, { -71, 10, -2 }, { 8683, 10, -4 }, { -15584, 10, -4 } }, z { { 10629, 10, -4 }, { -2898, 10, -4 }, { 4463, 10, -4 }, { -6481, 10, -4 }, { 128, 10, -4 }, { 133, 10, -4 }, { 4915, 10, -4 }, { -8343, 10, -4 }, { 3091, 10, -4 }, { 2243, 10, -4 }, { -2451, 10, -4 }, { -438, 10, -4 }, { 879, 10, -4 }, { -1306, 10, -4 }, { -3394, 10, -4 }, { -3817, 10, -4 }, { 2349, 10, -4 }, { -32, 10, -2 }, { 3303, 10, -4 }, { -1064, 10, -4 }, { -423, 10, -4 }, { -3151, 10, -4 }, { 3491, 10, -4 }, { 1344, 10, -4 }, { 12106, 10, -4 }, { -13064, 10, -4 }, { -1531, 10, -3 }, { 6702, 10, -4 }, { -7137, 10, -4 }, { 1314, 10, -4 }, { -5361, 10, -4 }, { 4469, 10, -4 }, { -5331, 10, -4 }, { 4977, 10, -4 }, { -2722, 10, -4 }, { 4097, 10, -4 }, { -453, 10, -4 }, { -5269, 10, -4 }, { 5344, 10, -4 }, { 1539, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB5B500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 381713, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61098, 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 { "100830 39 18337952282131738789", "102385 1 15578620004991649167", "10299344 5 18187085053194038078", "10670039 82 18409161083647905585", "10968037 39 10592043553587531409", "11315181 36 17917996083961062281", "11719270 70 17847062160362733614", "12091667 2 18413671323193994995", "12166972 35 18343584074946210825", "12236239 1 18272369775913310294", "12516196 113 18273777151234869528", "13533116 47 17895187745766442946", "13885169 127 18409729534821092429", "13914758 101 18411420583530363457", "13968360 50 16845294908192012095", "14123256 10 12247679370177191605", "14251764 18 18410293618408256276", "14251764 46 18410855460133443042", "14347424 109 18411131438586035512", "14856354 85 13984669148599226771", "14933364 13 18412826884498012576", "15183329 4 18187363216270883467", "15461852 350 17203324542176068949", "15537594 2 15574708119030082666", "15849732 13 18202563986136977236", "16120349 18 18337387244839756684", "18681886 176 18272080635031789419", "19489759 90 18412827988974390897", "20157964 124 17917715682367771782", "20281389 69 18409166610294719877", "21095086 128 12251904802332731153", "21130935 74 18413109446276120314", "21150785 3 15985101920597722757", "21315763 28 18413388739213602961", "21344244 181 12973879270306443224", "21521721 280 8214135261938326780", "22224240 67 18040714779522919698", "23035841 295 8142086455187325125", "23402539 116 18413387649030388333", "23536379 177 18341895190498770219", "23559900 14 18339356491534133257", "3004659 81 18259984881581356848", "335352 9 18333734632667436510", "4073 2 18114185301963864890", "4325135 7 9511460026393115592", "5385378 56 17604148117094533715", "59682541 35 12103554299450471422", "59755656 215 18041279880980733955", "59755656 520 18040712593711944851", "6138700 20 18408041801878970921", "6441014 3 16619292256573733846", "99344 41 18342737395089611535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46225, 10, -2 }, { 2487, 10, -2 }, { 155, 10, -2 }, { 74, 10, -2 }, { 51, 10, -2 }, { 11, 10, -2 }, { -1, 10, -2 }, { 112, 10, -2 }, { -92, 10, -2 }, { 1, 10, -2 }, { -9, 10, -2 }, { 7, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1027589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2462, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 24, 38, 3, 43, 73, 59, 62, 69, 40, 30, 70, 47, 48, 27, 78, 61, 16, 74, 35, 76, 34, 32, 56, 82, 52, 9, 33, 68, 67, 54, 37, 25, 55, 51, 65, 17, 72, 81, 6, 53, 23, 45, 8, 36, 41, 42, 29, 4, 79, 80, 71, 26, 75, 60, 28, 7, 44, 77, 31, 39, 12, 57, 58, 15, 64, 22, 50, 14, 49, 63, 13, 5, 21, 46, 20, 1, 19, 11, 66, 18, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.68", "10 -0.15", "11 -0.24", "12 0.23", "13 -0.15", "15 -0.15", "16 0.71", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "28 0.27", "29 0.37", "3 0.03", "30 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "5 0.03", "6 -0.57", "7 0.46", "8 0.3", "9 0.01" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "3 3 6 9 cation", "5 3 6 9 10 12 rings", "5 5 11 13 14 15 rings", "6 10 12 17 18 21 22 rings", "6 13 14 19 20 23 24 rings" } } }, count { heavy-atom 24, 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 11 } } }