PC-Compound ::= { id { id cid 4476969 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 2, 3, 7, 12, 21, 27, 32, 11, 13, 14, 11, 9, 21, 44, 26, 11, 12, 15, 16, 21, 33, 34, 19, 20, 17, 35, 18, 36, 18, 37, 38, 22, 39, 23, 40, 24, 41, 24, 42, 43, 26, 27, 28, 45, 29, 30, 46, 31, 47, 31, 48, 49, 50, 51, 52 }, order { double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 26, rtop 25, rbottom 45, parity any, type planar } }, 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 }, conformers { { x { { 46342, 10, -4 }, { 45461, 10, -4 }, { 54926, 10, -4 }, { -4775, 10, -4 }, { -62919, 10, -4 }, { 17285, 10, -4 }, { 31302, 10, -4 }, { -1754, 10, -3 }, { -29214, 10, -4 }, { 40042, 10, -4 }, { 28922, 10, -4 }, { 50642, 10, -4 }, { 6296, 10, -4 }, { 15084, 10, -4 }, { 40944, 10, -4 }, { 62476, 10, -4 }, { 52841, 10, -4 }, { 63504, 10, -4 }, { 21357, 10, -4 }, { 6661, 10, -4 }, { -5665, 10, -4 }, { 1919, 10, -3 }, { 4492, 10, -4 }, { 10757, 10, -4 }, { -53337, 10, -4 }, { -39706, 10, -4 }, { -64337, 10, -4 }, { -54837, 10, -4 }, { -77157, 10, -4 }, { -67658, 10, -4 }, { -78817, 10, -4 }, { -62563, 10, -4 }, { 3872, 10, -4 }, { 9114, 10, -4 }, { 32807, 10, -4 }, { 70628, 10, -4 }, { 53885, 10, -4 }, { 72626, 10, -4 }, { 27915, 10, -4 }, { 1753, 10, -4 }, { 24055, 10, -4 }, { -2033, 10, -4 }, { 9077, 10, -4 }, { -17884, 10, -4 }, { -38755, 10, -4 }, { -46343, 10, -4 }, { -85898, 10, -4 }, { -68956, 10, -4 }, { -88799, 10, -4 }, { -60563, 10, -4 }, { -54622, 10, -4 }, { -72229, 10, -4 } }, y { { -16091, 10, -4 }, { -30543, 10, -4 }, { -8607, 10, -4 }, { -3189, 10, -4 }, { -8845, 10, -4 }, { 2528, 10, -4 }, { -935, 10, -3 }, { -5737, 10, -4 }, { -5231, 10, -4 }, { -4849, 10, -4 }, { -3809, 10, -4 }, { -1166, 10, -3 }, { -5347, 10, -4 }, { 16362, 10, -4 }, { -194, 10, -4 }, { -14227, 10, -4 }, { -2626, 10, -4 }, { -9579, 10, -4 }, { 22884, 10, -4 }, { 23376, 10, -4 }, { -4627, 10, -4 }, { 36516, 10, -4 }, { 37006, 10, -4 }, { 43577, 10, -4 }, { -604, 10, -3 }, { -636, 10, -3 }, { -7298, 10, -4 }, { -448, 10, -3 }, { -6992, 10, -4 }, { -4173, 10, -4 }, { -543, 10, -3 }, { 3034, 10, -4 }, { -233, 10, -3 }, { -15947, 10, -4 }, { 5161, 10, -4 }, { -19577, 10, -4 }, { 896, 10, -4 }, { -11325, 10, -4 }, { 17653, 10, -4 }, { 18746, 10, -4 }, { 41634, 10, -4 }, { 4252, 10, -3 }, { 54193, 10, -4 }, { -6948, 10, -4 }, { -7697, 10, -4 }, { -3481, 10, -4 }, { -7973, 10, -4 }, { -2958, 10, -4 }, { -5194, 10, -4 }, { 204, 10, -4 }, { 9768, 10, -4 }, { 8151, 10, -4 } }, z { { -14929, 10, -4 }, { -15378, 10, -4 }, { -23881, 10, -4 }, { -15143, 10, -4 }, { 2094, 10, -3 }, { 738, 10, -4 }, { -14283, 10, -4 }, { 4051, 10, -4 }, { -2761, 10, -4 }, { 704, 10, -3 }, { -2652, 10, -4 }, { 1291, 10, -4 }, { 6246, 10, -4 }, { -1302, 10, -4 }, { 2002, 10, -3 }, { 7835, 10, -4 }, { 26988, 10, -4 }, { 20948, 10, -4 }, { -11885, 10, -4 }, { 7286, 10, -4 }, { -2975, 10, -4 }, { -13893, 10, -4 }, { 5275, 10, -4 }, { -5314, 10, -4 }, { -867, 10, -4 }, { 4719, 10, -4 }, { 7472, 10, -4 }, { -14563, 10, -4 }, { 1985, 10, -4 }, { -20051, 10, -4 }, { -11776, 10, -4 }, { 28819, 10, -4 }, { 1649, 10, -3 }, { 6842, 10, -4 }, { 24778, 10, -4 }, { 3119, 10, -4 }, { 37219, 10, -4 }, { 26593, 10, -4 }, { -18782, 10, -4 }, { 15783, 10, -4 }, { -22146, 10, -4 }, { 11982, 10, -4 }, { -6875, 10, -4 }, { 14127, 10, -4 }, { 15645, 10, -4 }, { -21258, 10, -4 }, { 8366, 10, -4 }, { -30766, 10, -4 }, { -16049, 10, -4 }, { 3919, 10, -3 }, { 25441, 10, -4 }, { 28394, 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 "0044502900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 112475, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5591, 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 { "102385 1 17760085511626679690", "10673678 19 16880497036335418572", "10721379 63 17604160332366645580", "11646440 116 18410287004216662490", "12166972 35 17988928872881780569", "12539765 74 14476965622411122828", "12616971 3 18200885062747876777", "13782708 43 17676490596687725635", "13835254 42 18059012774865700024", "14340393 91 15719942528154045367", "15021287 119 18341610430520950757", "15183329 4 17385725764333945623", "15420108 30 17696174182887184808", "15840311 113 16917353619438238295", "15849732 13 18059563706972580055", "17980427 23 14620212209101996257", "1813 80 18411419493051846612", "21223535 225 18264197038399185797", "23559900 14 18338796827309736531", "23569943 247 17984428438556759991", "24771293 8 18202279225831953928", "249057 25 17845940723485664537", "249057 3 18411411848078950087", "3178227 256 18187648015974592755", "3411729 13 18117557547382069892", "394071 54 18340766043897527448", "513532 50 15697731392899524316", "57527293 21 18054194840131189690", "6086070 43 18187366579668457739", "6823239 73 16732979873246428381", "9658208 31 17621881994569285184", "9831232 110 15051189873896130172", "9962374 69 18339072813450300207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61899, 10, -2 }, { 2115, 10, -2 }, { 323, 10, -2 }, { 236, 10, -2 }, { 3512, 10, -2 }, { 565, 10, -2 }, { -77, 10, -2 }, { -1448, 10, -2 }, { -285, 10, -2 }, { -436, 10, -2 }, { 95, 10, -2 }, { -44, 10, -2 }, { -68, 10, -2 }, { 13, 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 { 1341538, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3401, 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, 79, 30, 90, 27, 87, 41, 18, 38, 59, 88, 82, 33, 83, 25, 85, 42, 13, 17, 84, 37, 71, 63, 69, 62, 64, 72, 58, 65, 60, 66, 35, 46, 16, 39, 47, 55, 20, 19, 86, 78, 89, 40, 43, 53, 77, 36, 61, 67, 54, 52, 32, 45, 22, 21, 51, 11, 73, 44, 34, 24, 80, 57, 70, 8, 49, 75, 2, 14, 48, 56, 26, 23, 31, 74, 28, 6, 76, 10, 12, 9, 50, 7, 29, 68, 81, 3, 4, 15, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "47", "1 1.5", "10 0.09", "11 0.41", "12 -0.01", "13 0.43", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.57", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 0.3", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.06", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "6 -0.52", "7 -0.64", "8 -0.37", "9 -0.51" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 7 10 11 12 rings", "6 10 12 15 16 17 18 rings", "6 14 19 20 22 23 24 rings", "6 25 27 28 29 30 31 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } }