PC-Compounds ::= { { id { id cid 66539157 }, 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, 70 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38, 39, 39, 39 }, aid2 { 13, 16, 18, 28, 14, 30, 31, 8, 10, 42, 13, 17, 31, 32, 60, 9, 40, 41, 12, 15, 19, 20, 13, 21, 22, 14, 43, 18, 23, 44, 17, 24, 26, 23, 21, 45, 22, 46, 47, 48, 49, 25, 50, 27, 29, 27, 51, 52, 31, 53, 54, 55, 56, 57, 34, 58, 59, 35, 36, 37, 38, 39, 61, 62, 63, 37, 64, 38, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 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, 70 }, conformers { { x { { -81939, 10, -4 }, { 4627, 10, -3 }, { 3108, 10, -3 }, { 71205, 10, -4 }, { -16517, 10, -4 }, { -79442, 10, -4 }, { 78068, 10, -4 }, { -7757, 10, -4 }, { 6602, 10, -4 }, { -30562, 10, -4 }, { -58346, 10, -4 }, { 12304, 10, -4 }, { -72725, 10, -4 }, { 25625, 10, -4 }, { 14225, 10, -4 }, { -96379, 10, -4 }, { -93026, 10, -4 }, { 33246, 10, -4 }, { -3648, 10, -3 }, { -38535, 10, -4 }, { -50372, 10, -4 }, { -52426, 10, -4 }, { 27545, 10, -4 }, { -109713, 10, -4 }, { -119791, 10, -4 }, { -103405, 10, -4 }, { -116701, 10, -4 }, { 55049, 10, -4 }, { -134058, 10, -4 }, { 24997, 10, -4 }, { 69008, 10, -4 }, { 91927, 10, -4 }, { 119249, 10, -4 }, { 35562, 10, -4 }, { 99615, 10, -4 }, { 97901, 10, -4 }, { 113276, 10, -4 }, { 111562, 10, -4 }, { 133857, 10, -4 }, { -9509, 10, -4 }, { -9468, 10, -4 }, { -12691, 10, -4 }, { 6362, 10, -4 }, { 9887, 10, -4 }, { -30659, 10, -4 }, { -34037, 10, -4 }, { -54756, 10, -4 }, { -58047, 10, -4 }, { 33026, 10, -4 }, { -112086, 10, -4 }, { -101102, 10, -4 }, { -124585, 10, -4 }, { 52248, 10, -4 }, { 55191, 10, -4 }, { -140665, 10, -4 }, { -135577, 10, -4 }, { -137084, 10, -4 }, { 17237, 10, -4 }, { 20392, 10, -4 }, { 74485, 10, -4 }, { 43472, 10, -4 }, { 40332, 10, -4 }, { 31211, 10, -4 }, { 95083, 10, -4 }, { 92612, 10, -4 }, { 119156, 10, -4 }, { 116109, 10, -4 }, { 13559, 10, -3 }, { 138078, 10, -4 }, { 139335, 10, -4 } }, y { { 307, 10, -3 }, { 6425, 10, -4 }, { 24631, 10, -4 }, { 11092, 10, -4 }, { 2464, 10, -4 }, { -6714, 10, -4 }, { -1093, 10, -3 }, { -5018, 10, -4 }, { -1945, 10, -4 }, { 134, 10, -3 }, { -862, 10, -4 }, { 10039, 10, -4 }, { -2005, 10, -4 }, { 12893, 10, -4 }, { -11078, 10, -4 }, { -1323, 10, -4 }, { -6389, 10, -4 }, { 376, 10, -3 }, { -7355, 10, -4 }, { 8934, 10, -4 }, { -8456, 10, -4 }, { 7832, 10, -4 }, { -8225, 10, -4 }, { -359, 10, -4 }, { -4628, 10, -4 }, { -10634, 10, -4 }, { -9702, 10, -4 }, { -4749, 10, -4 }, { -3721, 10, -4 }, { 36662, 10, -4 }, { -455, 10, -4 }, { -10653, 10, -4 }, { -10095, 10, -4 }, { 47456, 10, -4 }, { -22179, 10, -4 }, { 1152, 10, -4 }, { -219, 10, -2 }, { 1431, 10, -4 }, { -9806, 10, -4 }, { -2627, 10, -4 }, { -15794, 10, -4 }, { 8893, 10, -4 }, { 17099, 10, -4 }, { -20416, 10, -4 }, { -13438, 10, -4 }, { 15788, 10, -4 }, { -15321, 10, -4 }, { 14213, 10, -4 }, { -15479, 10, -4 }, { 3593, 10, -4 }, { -14619, 10, -4 }, { -13029, 10, -4 }, { -12956, 10, -4 }, { -8154, 10, -4 }, { -1985, 10, -4 }, { 4611, 10, -4 }, { -13005, 10, -4 }, { 39698, 10, -4 }, { 35195, 10, -4 }, { -19916, 10, -4 }, { 4446, 10, -3 }, { 4911, 10, -3 }, { 56879, 10, -4 }, { -31443, 10, -4 }, { 10459, 10, -4 }, { -3095, 10, -3 }, { 10678, 10, -4 }, { -12447, 10, -4 }, { 129, 10, -4 }, { -16851, 10, -4 } }, z { { 1386, 10, -3 }, { 6498, 10, -4 }, { -8009, 10, -4 }, { 254, 10, -4 }, { 2785, 10, -4 }, { -9874, 10, -4 }, { 4844, 10, -4 }, { -5692, 10, -4 }, { -2458, 10, -4 }, { 2186, 10, -4 }, { 99, 10, -3 }, { -6753, 10, -4 }, { 372, 10, -4 }, { -376, 10, -3 }, { 4828, 10, -4 }, { 5524, 10, -4 }, { -7069, 10, -4 }, { 3528, 10, -4 }, { -6976, 10, -4 }, { 10751, 10, -4 }, { -7572, 10, -4 }, { 10152, 10, -4 }, { 7822, 10, -4 }, { 982, 10, -3 }, { 1137, 10, -4 }, { -15647, 10, -4 }, { -11434, 10, -4 }, { 7744, 10, -4 }, { 5438, 10, -4 }, { -335, 10, -3 }, { 3786, 10, -4 }, { 2004, 10, -4 }, { -3601, 10, -4 }, { -2336, 10, -4 }, { 3623, 10, -4 }, { -2416, 10, -4 }, { 82, 10, -3 }, { -5217, 10, -4 }, { -6603, 10, -4 }, { -16261, 10, -4 }, { -4513, 10, -4 }, { 9638, 10, -4 }, { -12504, 10, -4 }, { 8307, 10, -4 }, { -13831, 10, -4 }, { 17892, 10, -4 }, { -14776, 10, -4 }, { 16903, 10, -4 }, { 13761, 10, -4 }, { 19656, 10, -4 }, { -25487, 10, -4 }, { -18143, 10, -4 }, { 1012, 10, -4 }, { 18156, 10, -4 }, { -3125, 10, -4 }, { 12385, 10, -4 }, { 10384, 10, -4 }, { -10458, 10, -4 }, { 65, 10, -2 }, { 8009, 10, -4 }, { 462, 10, -3 }, { -12053, 10, -4 }, { 1109, 10, -4 }, { 7056, 10, -4 }, { -3916, 10, -4 }, { 21, 10, -2 }, { -8675, 10, -4 }, { -17082, 10, -4 }, { -4743, 10, -4 }, { -253, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F74E9500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1304179, 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 { 60984, 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 { "10580692 12 18060702758781549586", "10883706 142 15841550773307336603", "12013929 2 18040152911631978299", "12741549 16 15195565710304365851", "14251764 46 18273495671578011171", "14251920 1 17775004583114004819", "15219723 13 17846218813986747470", "15247644 1 18409730659976767987", "15347591 1 18121781900376567995", "15840311 113 17989200495356885096", "15890870 6 15791448214483504138", "16728433 110 17385726911427746164", "20105231 36 18186799171502163178", "21026386 74 18271525417002157704", "21057603 11 11599711880249411244", "21057603 43 18130785690936492240", "21102433 48 18130785651000034798", "232437 2 18201718452952451043", "23528521 120 14418137331658470390", "23581129 1 18409449184761816459", "3092352 35 17988924474339689302", "4874694 18 12031789184612645989", "5028188 123 13190350083730303225", "5381727 24 17060617802425071983", "59521270 166 18409444758111381079", "9663363 56 16660363679518652006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7739, 10, -1 }, { 6063, 10, -2 }, { 237, 10, -2 }, { 106, 10, -2 }, { 214, 10, -2 }, { 387, 10, -2 }, { -2, 10, -2 }, { -3237, 10, -2 }, { -392, 10, -2 }, { 651, 10, -2 }, { -41, 10, -2 }, { -202, 10, -2 }, { -8, 10, -2 }, { -204, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1672287, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4254, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 14, 23, 28, 16, 22, 5, 32, 41, 40, 17, 18, 38, 29, 43, 6, 30, 9, 42, 25, 13, 34, 27, 10, 33, 26, 37, 11, 36, 31, 24, 20, 19, 8, 39, 21, 7, 35, 1, 4, 15, 12, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.08", "10 0.1", "11 0.05", "12 -0.15", "13 0.33", "14 0.08", "15 -0.15", "16 0.04", "17 0.23", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.34", "29 0.14", "3 -0.36", "30 0.28", "31 0.57", "32 0.12", "33 -0.14", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.57", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "60 0.37", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.55", "8 0.51", "9 -0.14" } }, { 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 { 11, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 1 6 13 16 17 rings", "6 10 11 19 20 21 22 rings", "6 16 17 24 25 26 27 rings", "6 32 33 35 36 37 38 rings", "6 9 12 14 15 18 23 rings" } } }, count { heavy-atom 39, 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 9 } } }