PC-Compounds ::= { { id { id cid 18397788 }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, element { s, o, o, o, o, o, o, o, 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, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42 }, aid2 { 6, 7, 8, 42, 17, 72, 21, 75, 30, 81, 34, 34, 35, 82, 37, 38, 39, 40, 12, 16, 17, 25, 13, 20, 43, 14, 21, 44, 15, 18, 45, 19, 24, 28, 22, 26, 46, 18, 47, 48, 49, 23, 27, 50, 22, 51, 52, 23, 53, 54, 55, 56, 57, 29, 58, 59, 60, 61, 62, 31, 32, 63, 30, 64, 65, 66, 67, 68, 30, 69, 70, 71, 33, 73, 74, 76, 77, 78, 34, 79, 80, 36, 83, 84, 37, 85, 86, 87, 88, 41, 89, 90, 91, 92, 93, 94, 95, 96, 42, 97, 98, 99, 100 }, order { single, double, double, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 11, above 12, top 16, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 20, below 43, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 44, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 18, below 45, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 24, bottom 19, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 26, bottom 22, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 18, bottom 11, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 15, top 23, bottom 27, below 50, parity any, type tetrahedral }, tetrahedral { center 21, above 3, top 13, bottom 23, below 53, parity any, type tetrahedral }, tetrahedral { center 26, above 16, top 31, bottom 32, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 27, bottom 29, below 71, parity clockwise, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, conformers { { x { { -1349, 10, -3 }, { 15164, 10, -4 }, { 43106, 10, -4 }, { 59477, 10, -4 }, { -60823, 10, -4 }, { -18502, 10, -4 }, { -5921, 10, -4 }, { -7715, 10, -4 }, { -54358, 10, -4 }, { -59388, 10, -4 }, { 12026, 10, -4 }, { 18937, 10, -4 }, { 30624, 10, -4 }, { 40662, 10, -4 }, { 53116, 10, -4 }, { -2883, 10, -4 }, { 18491, 10, -4 }, { 33753, 10, -4 }, { 59536, 10, -4 }, { 77, 10, -2 }, { 37744, 10, -4 }, { -5016, 10, -4 }, { 49152, 10, -4 }, { 49247, 10, -4 }, { 1339, 10, -3 }, { -13275, 10, -4 }, { 71077, 10, -4 }, { 63563, 10, -4 }, { 60914, 10, -4 }, { 67745, 10, -4 }, { -27657, 10, -4 }, { -10179, 10, -4 }, { -38271, 10, -4 }, { -52391, 10, -4 }, { -66866, 10, -4 }, { -65404, 10, -4 }, { -60083, 10, -4 }, { -50361, 10, -4 }, { -53703, 10, -4 }, { -73335, 10, -4 }, { -37591, 10, -4 }, { -28215, 10, -4 }, { 22913, 10, -4 }, { 26446, 10, -4 }, { 44774, 10, -4 }, { -3977, 10, -4 }, { 15038, 10, -4 }, { 3765, 10, -3 }, { 36494, 10, -4 }, { 63987, 10, -4 }, { 9325, 10, -4 }, { 7037, 10, -4 }, { 30617, 10, -4 }, { -13798, 10, -4 }, { -5958, 10, -4 }, { 54236, 10, -4 }, { 44836, 10, -4 }, { 45394, 10, -4 }, { 41127, 10, -4 }, { 7942, 10, -4 }, { 23871, 10, -4 }, { 9911, 10, -4 }, { -13012, 10, -4 }, { 79706, 10, -4 }, { 74306, 10, -4 }, { 66042, 10, -4 }, { 59854, 10, -4 }, { 72958, 10, -4 }, { 57081, 10, -4 }, { 68284, 10, -4 }, { 77017, 10, -4 }, { 1917, 10, -3 }, { -29946, 10, -4 }, { -28387, 10, -4 }, { 47131, 10, -4 }, { -18104, 10, -4 }, { -1457, 10, -4 }, { -8872, 10, -4 }, { -37439, 10, -4 }, { -3732, 10, -3 }, { 5785, 10, -3 }, { -47013, 10, -4 }, { -70361, 10, -4 }, { -74355, 10, -4 }, { -75389, 10, -4 }, { -59095, 10, -4 }, { -67054, 10, -4 }, { -50383, 10, -4 }, { -4818, 10, -3 }, { -55943, 10, -4 }, { -6074, 10, -3 }, { -52692, 10, -4 }, { -44038, 10, -4 }, { -72594, 10, -4 }, { -8019, 10, -3 }, { -76717, 10, -4 }, { -39534, 10, -4 }, { -32195, 10, -4 }, { -3303, 10, -3 }, { -25245, 10, -4 } }, y { { -21, 10, -1 }, { 5479, 10, -4 }, { 6479, 10, -4 }, { -33826, 10, -4 }, { 30679, 10, -4 }, { -8552, 10, -4 }, { -29488, 10, -4 }, { -1969, 10, -3 }, { 13966, 10, -4 }, { -22779, 10, -4 }, { 2089, 10, -3 }, { 12611, 10, -4 }, { 3588, 10, -4 }, { 11659, 10, -4 }, { 3163, 10, -4 }, { 16252, 10, -4 }, { 18434, 10, -4 }, { 19645, 10, -4 }, { -4334, 10, -4 }, { 4679, 10, -4 }, { -3138, 10, -4 }, { 12366, 10, -4 }, { -12014, 10, -4 }, { -7274, 10, -4 }, { 35936, 10, -4 }, { 26192, 10, -4 }, { -13757, 10, -4 }, { 13089, 10, -4 }, { -16197, 10, -4 }, { -23252, 10, -4 }, { 20702, 10, -4 }, { 30138, 10, -4 }, { 30801, 10, -4 }, { 25417, 10, -4 }, { 6737, 10, -4 }, { -7681, 10, -4 }, { -8531, 10, -4 }, { -30742, 10, -4 }, { -24133, 10, -4 }, { -29193, 10, -4 }, { -2301, 10, -3 }, { -30313, 10, -4 }, { 19611, 10, -4 }, { -4505, 10, -4 }, { 19364, 10, -4 }, { 7047, 10, -4 }, { 25562, 10, -4 }, { 16763, 10, -4 }, { 30213, 10, -4 }, { 3221, 10, -4 }, { 387, 10, -3 }, { -5488, 10, -4 }, { -9271, 10, -4 }, { 6017, 10, -4 }, { 21159, 10, -4 }, { -16381, 10, -4 }, { -20323, 10, -4 }, { -2334, 10, -4 }, { -13691, 10, -4 }, { 38424, 10, -4 }, { 38577, 10, -4 }, { 42656, 10, -4 }, { 3529, 10, -3 }, { -7653, 10, -4 }, { -19575, 10, -4 }, { 20874, 10, -4 }, { 18072, 10, -4 }, { 8242, 10, -4 }, { -2362, 10, -3 }, { -10186, 10, -4 }, { -27928, 10, -4 }, { 4589, 10, -4 }, { 17769, 10, -4 }, { 11568, 10, -4 }, { 164, 10, -3 }, { 36157, 10, -4 }, { 36568, 10, -4 }, { 21327, 10, -4 }, { 39985, 10, -4 }, { 33547, 10, -4 }, { -39885, 10, -4 }, { 1076, 10, -3 }, { 6861, 10, -4 }, { 11961, 10, -4 }, { -12074, 10, -4 }, { -12814, 10, -4 }, { -3527, 10, -4 }, { -3681, 10, -4 }, { -4038, 10, -3 }, { -32858, 10, -4 }, { -19342, 10, -4 }, { -34751, 10, -4 }, { -1907, 10, -3 }, { -38985, 10, -4 }, { -22763, 10, -4 }, { -30637, 10, -4 }, { -13292, 10, -4 }, { -20994, 10, -4 }, { -3199, 10, -3 }, { -40007, 10, -4 } }, z { { 13328, 10, -4 }, { 16013, 10, -4 }, { -30475, 10, -4 }, { 2751, 10, -4 }, { -3607, 10, -4 }, { 19135, 10, -4 }, { 22518, 10, -4 }, { -4, 10, -3 }, { 11187, 10, -4 }, { -11595, 10, -4 }, { -2838, 10, -4 }, { -14182, 10, -4 }, { -9509, 10, -4 }, { -857, 10, -4 }, { 3958, 10, -4 }, { -3339, 10, -4 }, { 1099, 10, -3 }, { 10572, 10, -4 }, { -818, 10, -3 }, { -21095, 10, -4 }, { -21423, 10, -4 }, { -17944, 10, -4 }, { -16609, 10, -4 }, { 14819, 10, -4 }, { -634, 10, -3 }, { 1673, 10, -4 }, { -3997, 10, -4 }, { 9801, 10, -4 }, { 19196, 10, -4 }, { 7525, 10, -4 }, { 823, 10, -4 }, { 16155, 10, -4 }, { 52, 10, -2 }, { 3605, 10, -4 }, { 11472, 10, -4 }, { 6719, 10, -4 }, { -7529, 10, -4 }, { -2066, 10, -4 }, { -2579, 10, -3 }, { -11414, 10, -4 }, { 936, 10, -4 }, { 10453, 10, -4 }, { -21665, 10, -4 }, { -3393, 10, -4 }, { -7575, 10, -4 }, { 2492, 10, -4 }, { 18477, 10, -4 }, { 20371, 10, -4 }, { 9431, 10, -4 }, { -14818, 10, -4 }, { -31891, 10, -4 }, { -17076, 10, -4 }, { -27049, 10, -4 }, { -1945, 10, -3 }, { -24415, 10, -4 }, { -25301, 10, -4 }, { -10957, 10, -4 }, { 23799, 10, -4 }, { 1122, 10, -3 }, { -15516, 10, -4 }, { -8182, 10, -4 }, { 1513, 10, -4 }, { -4452, 10, -4 }, { -1077, 10, -4 }, { -12724, 10, -4 }, { 2494, 10, -4 }, { 18813, 10, -4 }, { 12579, 10, -4 }, { 26305, 10, -4 }, { 24641, 10, -4 }, { 11035, 10, -4 }, { 24828, 10, -4 }, { -9489, 10, -4 }, { 6789, 10, -4 }, { -37886, 10, -4 }, { 20647, 10, -4 }, { 17083, 10, -4 }, { 22527, 10, -4 }, { -723, 10, -4 }, { 15743, 10, -4 }, { 10178, 10, -4 }, { 1742, 10, -3 }, { 21854, 10, -4 }, { 5422, 10, -4 }, { 7558, 10, -4 }, { 14022, 10, -4 }, { -1438, 10, -3 }, { -902, 10, -3 }, { -6822, 10, -4 }, { 7123, 10, -4 }, { -32668, 10, -4 }, { -28217, 10, -4 }, { -26309, 10, -4 }, { -16259, 10, -4 }, { -1701, 10, -3 }, { -1129, 10, -4 }, { 5501, 10, -4 }, { -8378, 10, -4 }, { 20144, 10, -4 }, { 6318, 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 "0118BA5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1464475, 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 { 91547, 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 { "11136131 41 17695336367448063161", "11513181 2 18340486647922864647", "11828532 37 17976259368537530103", "11963148 33 18265049133471014610", "12128747 34 18342455958482250064", "12373685 5 18114465647728166668", "12633046 712 17169006610581994705", "13782708 43 18201999949546228257", "13811026 1 18131349713628677029", "14068700 675 18411982472584930873", "14295343 760 18202847642867552538", "14747282 305 17751356183818334179", "15183329 4 17967531306858099151", "15351334 14 14708362277252200638", "17627616 140 18261387785926292275", "19958102 18 17968092057808960911", "21223535 225 18411697674062844351", "21814621 53 16414648038243060865", "21987440 362 17978802203751028109", "24893992 56 18261113037469850899", "3459 83 18260547853104547323", "397830 11 17988636419668357544", "469060 322 12823301174013672089", "5085150 59 18340770351786739207", "57816373 69 18189337862805209182" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 81714, 10, -2 }, { 2014, 10, -2 }, { 457, 10, -2 }, { 218, 10, -2 }, { 443, 10, -2 }, { 6, 10, -2 }, { -76, 10, -2 }, { 1239, 10, -2 }, { -26, 10, -2 }, { 49, 10, -1 }, { 74, 10, -2 }, { -95, 10, -2 }, { 7, 10, -1 }, { -219, 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 { 1663956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 2, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 18, 44, 81, 43, 15, 12, 36, 79, 10, 78, 93, 76, 62, 77, 63, 67, 48, 66, 47, 85, 2, 19, 26, 53, 86, 31, 68, 90, 57, 28, 5, 72, 9, 52, 23, 61, 40, 69, 82, 34, 16, 46, 89, 84, 27, 21, 41, 4, 50, 71, 91, 24, 14, 80, 32, 75, 38, 54, 20, 92, 11, 49, 56, 74, 88, 30, 25, 58, 37, 45, 3, 60, 33, 73, 70, 8, 87, 51, 83, 7, 29, 64, 55, 59, 35, 17, 13, 42, 22, 39, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 1.34", "10 -1.01", "17 0.28", "2 -0.68", "21 0.28", "3 -0.68", "30 0.28", "33 0.06", "34 0.57", "35 0.3", "37 0.5", "38 0.5", "39 0.5", "4 -0.68", "40 0.5", "42 0.11", "5 -0.57", "6 -0.82", "7 -0.82", "72 0.4", "75 0.4", "8 -0.82", "81 0.4", "82 0.37", "9 -0.73" } }, { 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 { 152, 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 { "18", "1 10 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 32 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 1 6 7 8 anion", "5 11 12 16 20 22 rings", "6 11 12 13 14 17 18 rings", "6 13 14 15 19 21 23 rings", "6 15 19 24 27 29 30 rings" } } }, count { heavy-atom 42, atom-chiral 11, atom-chiral-def 6, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }