PC-Compounds ::= { { id { id cid 19686844 }, 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 }, element { s, s, 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, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 16, 20, 14, 15, 17, 28, 24, 32, 24, 10, 11, 14, 12, 13, 15, 14, 16, 41, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 17, 18, 22, 19, 24, 20, 21, 23, 26, 27, 25, 42, 43, 44, 45, 28, 48, 29, 46, 30, 47, 49, 31, 50, 31, 51, 52, 53, 54, 55 }, order { single, single, double, double, 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, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -9006, 10, -4 }, { 8679, 10, -4 }, { 60622, 10, -4 }, { 57751, 10, -4 }, { -24205, 10, -4 }, { -42331, 10, -4 }, { 17174, 10, -4 }, { 42999, 10, -4 }, { -495, 10, -3 }, { 26317, 10, -4 }, { 19274, 10, -4 }, { 40789, 10, -4 }, { 33806, 10, -4 }, { 6802, 10, -4 }, { 53249, 10, -4 }, { -13625, 10, -4 }, { 5494, 10, -3 }, { -25612, 10, -4 }, { -31074, 10, -4 }, { -23056, 10, -4 }, { -4342, 10, -3 }, { 54215, 10, -4 }, { -25011, 10, -4 }, { -31573, 10, -4 }, { 56744, 10, -4 }, { -55304, 10, -4 }, { -43483, 10, -4 }, { 58832, 10, -4 }, { -67247, 10, -4 }, { -55428, 10, -4 }, { -6731, 10, -3 }, { -29556, 10, -4 }, { 24305, 10, -4 }, { 24667, 10, -4 }, { 16818, 10, -4 }, { 12675, 10, -4 }, { 43209, 10, -4 }, { 47537, 10, -4 }, { 3519, 10, -3 }, { 36099, 10, -4 }, { -95, 10, -2 }, { 52122, 10, -4 }, { -25629, 10, -4 }, { -16868, 10, -4 }, { -34299, 10, -4 }, { -5543, 10, -3 }, { -34309, 10, -4 }, { 57009, 10, -4 }, { 61071, 10, -4 }, { -76499, 10, -4 }, { -55478, 10, -4 }, { -76609, 10, -4 }, { -39264, 10, -4 }, { -3045, 10, -3 }, { -22638, 10, -4 } }, y { { 3074, 10, -4 }, { 41968, 10, -4 }, { -1663, 10, -4 }, { -12046, 10, -4 }, { 22236, 10, -4 }, { 8241, 10, -4 }, { 1717, 10, -3 }, { 6071, 10, -4 }, { 21312, 10, -4 }, { 18341, 10, -4 }, { 5795, 10, -4 }, { 1775, 10, -3 }, { 5096, 10, -4 }, { 25729, 10, -4 }, { -3055, 10, -4 }, { 1134, 10, -3 }, { -145, 10, -2 }, { 6737, 10, -4 }, { -3714, 10, -4 }, { -6701, 10, -4 }, { -10817, 10, -4 }, { -28038, 10, -4 }, { -168, 10, -2 }, { 12161, 10, -4 }, { -34305, 10, -4 }, { -608, 10, -3 }, { -22427, 10, -4 }, { -2415, 10, -3 }, { -12949, 10, -4 }, { -29297, 10, -4 }, { -24557, 10, -4 }, { 28078, 10, -4 }, { 9686, 10, -4 }, { 2717, 10, -3 }, { -3284, 10, -4 }, { 6305, 10, -4 }, { 26616, 10, -4 }, { 17626, 10, -4 }, { -409, 10, -3 }, { 1354, 10, -3 }, { 2784, 10, -3 }, { -32824, 10, -4 }, { -26852, 10, -4 }, { -16881, 10, -4 }, { -14845, 10, -4 }, { 2957, 10, -4 }, { -26253, 10, -4 }, { -44897, 10, -4 }, { -23885, 10, -4 }, { -9258, 10, -4 }, { -38335, 10, -4 }, { -29906, 10, -4 }, { 32672, 10, -4 }, { 20497, 10, -4 }, { 35839, 10, -4 } }, z { { -1716, 10, -3 }, { -764, 10, -3 }, { -16342, 10, -4 }, { 15382, 10, -4 }, { 19896, 10, -4 }, { 18803, 10, -4 }, { -5539, 10, -4 }, { -3476, 10, -4 }, { 1648, 10, -4 }, { -16839, 10, -4 }, { 3338, 10, -4 }, { -12082, 10, -4 }, { 7993, 10, -4 }, { -3835, 10, -4 }, { -6565, 10, -4 }, { -2892, 10, -4 }, { 2317, 10, -4 }, { 2097, 10, -4 }, { -5898, 10, -4 }, { -16693, 10, -4 }, { -3656, 10, -4 }, { -8, 10, -4 }, { -27369, 10, -4 }, { 14061, 10, -4 }, { 12427, 10, -4 }, { -9219, 10, -4 }, { 4077, 10, -4 }, { 21465, 10, -4 }, { -7047, 10, -4 }, { 6246, 10, -4 }, { 684, 10, -4 }, { 31826, 10, -4 }, { -23289, 10, -4 }, { -2305, 10, -3 }, { -2287, 10, -4 }, { 12058, 10, -4 }, { -6101, 10, -4 }, { -20694, 10, -4 }, { 13696, 10, -4 }, { 146, 10, -2 }, { 7982, 10, -4 }, { -9469, 10, -4 }, { -23064, 10, -4 }, { -34692, 10, -4 }, { -32836, 10, -4 }, { -15267, 10, -4 }, { 849, 10, -3 }, { 14538, 10, -4 }, { 32029, 10, -4 }, { -11375, 10, -4 }, { 12269, 10, -4 }, { 2375, 10, -4 }, { 29748, 10, -4 }, { 39662, 10, -4 }, { 35204, 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 "012C65BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1017681, 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 { 45674, 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 { "10305334 12 18194968439849089459", "10319688 67 17274268223793187737", "10319926 262 17203613631934739424", "10622 236 18411416228385993759", "11135926 11 17677634076286068316", "117089 54 18266181626416965918", "11763715 3 18261128339689572308", "11991303 11 17317318411066461116", "12107183 9 18339372881303810777", "12166972 35 17676486138237313758", "12422481 6 17984709909453339062", "12633046 712 17532679977390490185", "12788726 201 17772772665057627017", "13383661 66 17100051945858818251", "13533116 47 18336827605772831324", "13782708 43 17458338658851663331", "14118638 360 18272094928651808356", "14251764 30 18114175350081326974", "14347332 77 18187640263447619628", "14705955 166 14979414879963726706", "15475509 8 16226037887003032253", "16728300 4 18341894100194788511", "18393751 57 12535350112691855501", "19319366 153 17621885713552034365", "19841028 212 18260263053728496530", "20028762 73 18409163282328620602", "20642791 105 17988372503267208393", "20691028 202 10663807607727483634", "208703 8 18335696097340937182", "21033648 29 15697722519196261297", "21814621 53 17896033403800425121", "23559900 14 18189328147425603461", "23569914 2 13396668854037946899", "2748736 6 10231753370920593874", "2838139 119 9799400119144262246", "3472631 163 8358262548631100184", "34797466 226 15719393958041522022", "3886686 26 17554906368532740023", "404807 14 17968654917657668623", "439807 62 18040712562966607494", "46194498 28 16950839323213105140", "474113 269 18272641351803151583", "484985 159 18117830006668200693", "5085150 59 17917991634237832639", "5104073 3 18131353016031662768", "513202 73 18041279868491464861", "6695519 79 16966074358265703817", "6697151 62 18270097115918748933", "70251023 43 18114462369940509637", "7970288 3 18334571335220431578" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62782, 10, -2 }, { 1755, 10, -2 }, { 424, 10, -2 }, { 224, 10, -2 }, { 555, 10, -2 }, { 78, 10, -2 }, { 82, 10, -2 }, { -191, 10, -1 }, { 242, 10, -2 }, { 206, 10, -2 }, { 127, 10, -2 }, { -75, 10, -2 }, { 7, 10, -1 }, { -424, 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 { 1335746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3524, 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, 36, 83, 70, 25, 113, 82, 72, 63, 62, 52, 86, 96, 81, 6, 108, 44, 85, 11, 103, 30, 12, 38, 2, 35, 93, 18, 112, 39, 74, 91, 53, 89, 37, 27, 8, 99, 46, 48, 75, 66, 67, 114, 64, 101, 69, 29, 32, 42, 73, 43, 110, 77, 17, 56, 47, 55, 57, 111, 14, 9, 107, 59, 49, 92, 19, 51, 16, 68, 84, 41, 65, 106, 34, 95, 94, 61, 50, 58, 79, 20, 76, 45, 40, 71, 3, 22, 13, 78, 115, 7, 23, 102, 4, 24, 31, 109, 10, 28, 105, 88, 33, 21, 100, 98, 15, 60, 104, 87, 54, 80, 5, 97, 90, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.3", "11 0.3", "12 0.3", "13 0.3", "14 0.5", "15 0.71", "16 0.1", "17 0.05", "18 -0.09", "19 -0.05", "2 -0.38", "20 -0.14", "21 0.05", "22 -0.15", "23 0.18", "24 0.81", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.28", "41 0.37", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.66", "8 -0.66", "9 -0.49" } }, { 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 { 92, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 9 donor", "5 1 16 18 19 20 rings", "5 4 17 22 25 28 rings", "6 21 26 27 29 30 31 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 4 } } }