PC-Compounds ::= { { id { id cid 60129682 }, 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 }, element { o, o, o, o, o, o, 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, 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, 4, 5, 5, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 21, 21, 23, 23, 23, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 14, 47, 18, 48, 20, 22, 24, 55, 27, 31, 60, 34, 35, 15, 28, 29, 27, 56, 57, 35, 36, 37, 14, 15, 16, 38, 20, 22, 18, 39, 17, 40, 41, 21, 23, 42, 19, 43, 20, 27, 44, 22, 24, 25, 45, 46, 26, 26, 30, 31, 49, 50, 51, 52, 53, 54, 32, 34, 33, 33, 58, 59, 35, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, double, double, single, single, double, single, single, double, 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, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 16, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 20, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 13, bottom 18, below 39, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 23, bottom 21, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 15, bottom 19, below 43, parity any, type tetrahedral }, tetrahedral { center 19, above 18, top 20, bottom 27, below 44, 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, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -40364, 10, -4 }, { -17938, 10, -4 }, { -41847, 10, -4 }, { -23853, 10, -4 }, { -4144, 10, -4 }, { -48398, 10, -4 }, { 1639, 10, -3 }, { 40466, 10, -4 }, { 63539, 10, -4 }, { -26744, 10, -4 }, { -28855, 10, -4 }, { 4685, 10, -3 }, { -22267, 10, -4 }, { -2854, 10, -3 }, { -30379, 10, -4 }, { -6973, 10, -4 }, { 258, 10, -4 }, { -29628, 10, -4 }, { -29057, 10, -4 }, { -34058, 10, -4 }, { -5093, 10, -4 }, { -1958, 10, -3 }, { 15575, 10, -4 }, { 1698, 10, -4 }, { 21909, 10, -4 }, { 15384, 10, -4 }, { -36508, 10, -4 }, { -34591, 10, -4 }, { -28735, 10, -4 }, { 34827, 10, -4 }, { 21974, 10, -4 }, { 41214, 10, -4 }, { 34775, 10, -4 }, { 42038, 10, -4 }, { 51917, 10, -4 }, { 32859, 10, -4 }, { 55882, 10, -4 }, { -23628, 10, -4 }, { -40943, 10, -4 }, { -4674, 10, -4 }, { -311, 10, -3 }, { -2358, 10, -4 }, { -38266, 10, -4 }, { -18657, 10, -4 }, { 1792, 10, -3 }, { 19773, 10, -4 }, { -44188, 10, -4 }, { -18318, 10, -4 }, { -32612, 10, -4 }, { -31931, 10, -4 }, { -45379, 10, -4 }, { -27667, 10, -4 }, { -38658, 10, -4 }, { -21053, 10, -4 }, { -1301, 10, -3 }, { -32845, 10, -4 }, { -19022, 10, -4 }, { 51206, 10, -4 }, { 39877, 10, -4 }, { 22516, 10, -4 }, { 32313, 10, -4 }, { 26582, 10, -4 }, { 29052, 10, -4 }, { 52434, 10, -4 }, { 66122, 10, -4 }, { 55751, 10, -4 } }, y { { -656, 10, -3 }, { 22378, 10, -4 }, { -17154, 10, -4 }, { -27619, 10, -4 }, { -35772, 10, -4 }, { -4028, 10, -4 }, { -39053, 10, -4 }, { 9816, 10, -4 }, { 9296, 10, -4 }, { 32516, 10, -4 }, { 1094, 10, -4 }, { 23689, 10, -4 }, { 8426, 10, -4 }, { -564, 10, -3 }, { 18718, 10, -4 }, { 8949, 10, -4 }, { -2274, 10, -4 }, { 161, 10, -2 }, { 1165, 10, -4 }, { -7875, 10, -4 }, { -15268, 10, -4 }, { -17213, 10, -4 }, { -1305, 10, -4 }, { -24067, 10, -4 }, { -9447, 10, -4 }, { -20729, 10, -4 }, { -941, 10, -4 }, { 41902, 10, -4 }, { 34993, 10, -4 }, { -6025, 10, -4 }, { -28058, 10, -4 }, { -13501, 10, -4 }, { -24486, 10, -4 }, { 5446, 10, -4 }, { 13124, 10, -4 }, { 27854, 10, -4 }, { 31547, 10, -4 }, { 10488, 10, -4 }, { 17248, 10, -4 }, { 8152, 10, -4 }, { 18666, 10, -4 }, { -1304, 10, -4 }, { 20807, 10, -4 }, { -1937, 10, -4 }, { 9331, 10, -4 }, { -4869, 10, -4 }, { -15432, 10, -4 }, { 21435, 10, -4 }, { 52196, 10, -4 }, { 4183, 10, -3 }, { 40193, 10, -4 }, { 45689, 10, -4 }, { 31918, 10, -4 }, { 30194, 10, -4 }, { -36722, 10, -4 }, { 32, 10, -4 }, { 3564, 10, -4 }, { -11122, 10, -4 }, { -30236, 10, -4 }, { -42686, 10, -4 }, { 38325, 10, -4 }, { 21927, 10, -4 }, { 26919, 10, -4 }, { 31127, 10, -4 }, { 27755, 10, -4 }, { 41911, 10, -4 } }, z { { -19367, 10, -4 }, { 15619, 10, -4 }, { 5066, 10, -4 }, { -20613, 10, -4 }, { -1152, 10, -4 }, { 26957, 10, -4 }, { 14892, 10, -4 }, { -18967, 10, -4 }, { 216, 10, -4 }, { -8322, 10, -4 }, { 37969, 10, -4 }, { 8374, 10, -4 }, { -13268, 10, -4 }, { -1134, 10, -3 }, { -4996, 10, -4 }, { -10664, 10, -4 }, { -1823, 10, -3 }, { 102, 10, -2 }, { 13869, 10, -4 }, { 2727, 10, -4 }, { -13083, 10, -4 }, { -15701, 10, -4 }, { -17442, 10, -4 }, { -5574, 10, -4 }, { -6426, 10, -4 }, { -1019, 10, -4 }, { 26731, 10, -4 }, { -33, 10, -3 }, { -22586, 10, -4 }, { -21, 10, -2 }, { 8999, 10, -4 }, { 7748, 10, -4 }, { 13314, 10, -4 }, { -7521, 10, -4 }, { 874, 10, -4 }, { 8495, 10, -4 }, { 16647, 10, -4 }, { -23962, 10, -4 }, { -776, 10, -3 }, { 7, 10, -4 }, { -1397, 10, -3 }, { -28866, 10, -4 }, { 15074, 10, -4 }, { 15603, 10, -4 }, { -16493, 10, -4 }, { -26945, 10, -4 }, { -18213, 10, -4 }, { 25286, 10, -4 }, { -3572, 10, -4 }, { 10276, 10, -4 }, { -13, 10, -2 }, { -2479, 10, -3 }, { -26083, 10, -4 }, { -2872, 10, -3 }, { -4985, 10, -4 }, { 47237, 10, -4 }, { 3753, 10, -3 }, { 11265, 10, -4 }, { 21002, 10, -4 }, { 21512, 10, -4 }, { 5369, 10, -4 }, { 1861, 10, -4 }, { 18708, 10, -4 }, { 27019, 10, -4 }, { 16145, 10, -4 }, { 13151, 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 "0395819200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1163855, 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 { 9152, 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 { "11007060 377 18266737064714640288", "11582403 64 17248064538078615805", "12788726 201 18200292403994525623", "12892183 10 18041571255735586711", "13140716 1 18117832205765212094", "13224815 77 18187650171747488406", "13583140 156 18262805038358575456", "14114206 34 16702017548034680177", "14739800 52 18127665293372161520", "14840074 17 18339657736208221461", "14950920 106 17749390313120427954", "14955137 171 18049163259884523130", "16067690 210 16200162001419078968", "16112460 7 17841715411590405640", "17974551 9 17752772324813910561", "18603816 31 12758242023174241912", "19304152 47 18260267482066917372", "20764821 26 18199731583949276248", "20775530 9 15000554236737874547", "21987440 362 13608640320754600762", "22122407 14 18267862787667773081", "23559900 14 17842552938517574022", "3552219 110 17773878774219282879", "376196 1 17612857220149971477", "392239 28 18264772228164868474", "460360 51 18337111151282514190", "469060 322 18116434932628719355", "50150288 127 16119416268267177456", "5081480 168 17057550049319939660", "5104073 3 18041554724975949546", "6004065 56 17897463894140002467", "6086070 43 18053651491654308654", "9981440 41 18188198828381746125" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69368, 10, -2 }, { 1097, 10, -2 }, { 461, 10, -2 }, { 258, 10, -2 }, { 1038, 10, -2 }, { 15, 10, -1 }, { 149, 10, -2 }, { 681, 10, -2 }, { 375, 10, -2 }, { 46, 10, -2 }, { 27, 10, -2 }, { -292, 10, -2 }, { 6, 10, -2 }, { 68, 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 { 1514102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3717, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 98, 60, 81, 57, 27, 43, 96, 102, 46, 39, 75, 48, 20, 12, 33, 73, 35, 86, 90, 18, 8, 112, 61, 63, 79, 42, 111, 100, 11, 52, 36, 51, 83, 44, 24, 93, 76, 74, 19, 104, 64, 101, 58, 40, 47, 34, 65, 7, 91, 105, 55, 66, 72, 31, 107, 16, 97, 49, 28, 9, 23, 21, 32, 69, 77, 109, 38, 78, 29, 82, 10, 95, 3, 99, 59, 13, 84, 70, 25, 50, 45, 2, 53, 15, 68, 108, 26, 6, 67, 106, 5, 22, 62, 4, 41, 37, 92, 103, 94, 89, 85, 110, 14, 88, 71, 54, 56, 87, 80, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.68", "10 -0.81", "11 -0.8", "12 -0.66", "14 0.4", "15 0.27", "17 0.14", "18 0.28", "19 0.12", "2 -0.68", "20 0.45", "21 -0.12", "22 0.49", "23 0.14", "24 0.05", "25 -0.14", "26 0.03", "27 0.57", "28 0.27", "29 0.27", "3 -0.57", "30 0.09", "31 0.08", "32 -0.15", "33 -0.15", "34 0.48", "35 0.63", "36 0.3", "37 0.3", "4 -0.57", "47 0.4", "48 0.4", "5 -0.53", "55 0.45", "56 0.37", "57 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.45", "7 -0.53", "8 -0.57", "9 -0.57" } }, { 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 { 6, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 11 donor", "1 19 anion", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "6 13 14 15 18 19 20 rings", "6 13 14 16 17 21 22 rings", "6 17 21 23 24 25 26 rings", "6 25 26 30 31 32 33 rings" } } }, count { heavy-atom 37, atom-chiral 6, atom-chiral-def 3, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } } }