PC-Compounds ::= { { id { id cid 70241181 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 12, 9, 28, 9, 5, 6, 9, 18, 7, 8, 10, 11, 12, 19, 13, 20, 14, 21, 15, 22, 16, 16, 23, 17, 24, 17, 25, 26, 27 }, order { single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 9, below 18, 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 }, conformers { { x { { 32639, 10, -4 }, { -15081, 10, -4 }, { 5323, 10, -4 }, { -3648, 10, -4 }, { 10174, 10, -4 }, { -14844, 10, -4 }, { 14603, 10, -4 }, { 18309, 10, -4 }, { -3782, 10, -4 }, { -19686, 10, -4 }, { -2047, 10, -3 }, { 27167, 10, -4 }, { 30872, 10, -4 }, { -30157, 10, -4 }, { -30939, 10, -4 }, { 35302, 10, -4 }, { -35782, 10, -4 }, { -4995, 10, -4 }, { 8358, 10, -4 }, { 15005, 10, -4 }, { -1539, 10, -3 }, { -16834, 10, -4 }, { 37206, 10, -4 }, { -33926, 10, -4 }, { -35301, 10, -4 }, { 45115, 10, -4 }, { -43928, 10, -4 }, { -15008, 10, -4 } }, y { { 16461, 10, -4 }, { -29688, 10, -4 }, { -26089, 10, -4 }, { -9557, 10, -4 }, { -2905, 10, -4 }, { -102, 10, -4 }, { 306, 10, -3 }, { -283, 10, -3 }, { -22384, 10, -4 }, { 8149, 10, -4 }, { 489, 10, -4 }, { 91, 10, -2 }, { 3211, 10, -4 }, { 16993, 10, -4 }, { 9332, 10, -4 }, { 9176, 10, -4 }, { 17584, 10, -4 }, { -13299, 10, -4 }, { 298, 10, -3 }, { -7434, 10, -4 }, { 7799, 10, -4 }, { -571, 10, -3 }, { 3269, 10, -4 }, { 23421, 10, -4 }, { 9818, 10, -4 }, { 13846, 10, -4 }, { 24475, 10, -4 }, { -38002, 10, -4 } }, z { { 21708, 10, -4 }, { 788, 10, -4 }, { 10045, 10, -4 }, { -5657, 10, -4 }, { -5134, 10, -4 }, { -2882, 10, -4 }, { 6672, 10, -4 }, { -16465, 10, -4 }, { 2767, 10, -4 }, { -13032, 10, -4 }, { 9868, 10, -4 }, { 7145, 10, -4 }, { -15991, 10, -4 }, { -10433, 10, -4 }, { 12468, 10, -4 }, { -4185, 10, -4 }, { 2318, 10, -4 }, { -15929, 10, -4 }, { 15568, 10, -4 }, { -25737, 10, -4 }, { -23009, 10, -4 }, { 18015, 10, -4 }, { -24813, 10, -4 }, { -18334, 10, -4 }, { 22403, 10, -4 }, { -3963, 10, -4 }, { 4345, 10, -4 }, { 5992, 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 "042FCB9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 442396, 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 { 25431, 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 { "10165383 225 18122095089444494421", "11221954 11 17844234345104697992", "11725454 13 17342899846603921496", "12251169 10 15647059252323356309", "13132413 78 17330271667674525606", "13134695 92 17546988750798708575", "13294875 104 18341044100111866762", "13544592 271 17416671643509542816", "13681431 1 17473264271447976351", "13764800 53 18339091470244590185", "13878862 14 17470442933871743389", "14250199 8 16988847154862383704", "14787075 74 17987793159306897825", "14955137 171 17981326681556968299", "15279308 16 17773027773234953704", "15295992 7 18060150837792208090", "15309172 13 18260558800812518021", "15775835 57 18410576154247183229", "16945 1 18262240052596054007", "18186145 218 18201445744030339332", "19049666 15 18130517421891679938", "19765921 60 18058994121727300481", "20361792 2 9295279547803594581", "20510252 161 18121779701321625106", "20600515 1 17397524880951211167", "20671657 53 11023817358192715797", "21486144 27 17989211464128137484", "21524375 3 18413108329552520135", "22079108 93 18131081437271148377", "22445834 79 14996289123327128640", "23493267 7 18269554008988145128", "23557571 272 17981607383565627038", "23559900 14 18271537429618001974", "23598294 1 17824559671067352110", "25 1 18059027072373445404", "2748010 2 17702672214575311132", "276578 36 18262245421431670370", "305870 269 18262795159960168191", "3082319 5 15770053912977799557", "3797600 57 16952001480902082868", "427121 178 18337691723391746771", "474 4 17846771936131491392", "495365 180 17974276635038344933", "6049 1 17772769392302583700", "6442390 28 18339381711634927171", "7097593 13 15357975625141884396", "7364860 26 17976823086398079631", "7808743 9 18263655107250969420", "81228 2 18048886478573454227", "84936 182 18054225419375320121", "88987 49 18335980986462518780", "9981440 41 17058058229802831954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33998, 10, -2 }, { 614, 10, -2 }, { 24, 10, -1 }, { 171, 10, -2 }, { 4, 10, -1 }, { 177, 10, -2 }, { -2, 10, -2 }, { -462, 10, -2 }, { -14, 10, -2 }, { -82, 10, -2 }, { -96, 10, -2 }, { 92, 10, -2 }, { -46, 10, -2 }, { 104, 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 { 722587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 20, 13, 11, 10, 4, 16, 7, 18, 24, 19, 6, 14, 23, 5, 2, 8, 22, 3, 26, 21, 15, 9, 17, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "19 0.15", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.5", "3 -0.57", "4 0.35", "5 -0.14", "6 -0.14", "7 -0.15", "8 -0.15", "9 0.66" } }, { 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 { 3, 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 { "5", "1 2 acceptor", "1 3 acceptor", "3 2 3 9 anion", "6 5 7 8 12 13 16 rings", "6 6 10 11 14 15 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }