PC-Compounds ::= { { id { id cid 723177 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 12, 14, 15, 30, 15, 17, 20, 16, 14, 16, 29, 8, 9, 21, 22, 10, 23, 24, 11, 25, 26, 12, 13, 12, 27, 28, 14, 15, 17, 18, 19, 31, 20, 32, 33 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 8328, 10, -4 }, { -1351, 10, -4 }, { 17791, 10, -4 }, { -36588, 10, -4 }, { -18761, 10, -4 }, { -11092, 10, -4 }, { 50258, 10, -4 }, { 38859, 10, -4 }, { 49136, 10, -4 }, { 2559, 10, -3 }, { 36023, 10, -4 }, { 24498, 10, -4 }, { 12751, 10, -4 }, { 2503, 10, -4 }, { 10352, 10, -4 }, { -20758, 10, -4 }, { -34891, 10, -4 }, { -46155, 10, -4 }, { -56414, 10, -4 }, { -5008, 10, -3 }, { 59894, 10, -4 }, { 50016, 10, -4 }, { 40767, 10, -4 }, { 38765, 10, -4 }, { 57637, 10, -4 }, { 49654, 10, -4 }, { 36788, 10, -4 }, { 34496, 10, -4 }, { -14406, 10, -4 }, { -2809, 10, -4 }, { -47312, 10, -4 }, { -6709, 10, -3 }, { -53558, 10, -4 } }, y { { 1713, 10, -3 }, { -25896, 10, -4 }, { -31, 10, -1 }, { -8191, 10, -4 }, { 21712, 10, -4 }, { -565, 10, -4 }, { 574, 10, -4 }, { -8897, 10, -4 }, { 14148, 10, -4 }, { -196, 10, -3 }, { 21356, 10, -4 }, { 11817, 10, -4 }, { -8188, 10, -4 }, { 1027, 10, -4 }, { -22405, 10, -4 }, { 9624, 10, -4 }, { 4998, 10, -4 }, { 1214, 10, -3 }, { 2392, 10, -4 }, { -9814, 10, -4 }, { -4092, 10, -4 }, { 2177, 10, -4 }, { -12725, 10, -4 }, { -17475, 10, -4 }, { 2051, 10, -3 }, { 12562, 10, -4 }, { 25527, 10, -4 }, { 29712, 10, -4 }, { -10178, 10, -4 }, { -35596, 10, -4 }, { 22879, 10, -4 }, { 4052, 10, -4 }, { -20041, 10, -4 } }, z { { 111, 10, -4 }, { -5828, 10, -4 }, { 5316, 10, -4 }, { 396, 10, -4 }, { -279, 10, -4 }, { 433, 10, -4 }, { -404, 10, -3 }, { 22, 10, -4 }, { 3057, 10, -4 }, { -34, 10, -4 }, { -459, 10, -4 }, { -23, 10, -4 }, { 156, 10, -4 }, { 245, 10, -4 }, { 295, 10, -4 }, { 168, 10, -4 }, { 153, 10, -4 }, { -66, 10, -4 }, { 48, 10, -4 }, { 331, 10, -4 }, { -1703, 10, -4 }, { -14896, 10, -4 }, { 10125, 10, -4 }, { -6797, 10, -4 }, { 348, 10, -4 }, { 13906, 10, -4 }, { -10577, 10, -4 }, { 6465, 10, -4 }, { 649, 10, -4 }, { -562, 10, -3 }, { -282, 10, -4 }, { -61, 10, -4 }, { 504, 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 "000B08E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 367992, 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 { 45786, 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 { "10090160 65 18261388979267362389", "10411042 1 17762336916715245762", "10616163 171 18412265043326915039", "10967382 1 18410855452150202372", "11488393 25 17701843002119474118", "12107183 9 17620479004609451825", "12236239 1 17775005687073509169", "12592029 89 18408884014784998714", "12788726 201 17202206205986625489", "13134695 92 12035733145041657271", "13140716 1 18266733773835378618", "13533116 47 17240754048015036424", "13836976 161 18334580161261686812", "13862211 1 18410852170283641230", "14528608 73 18411699906723216397", "14787075 74 18200872975739468281", "14790565 3 18411142475681918732", "15196674 1 18411136948316873925", "15375358 24 18187086157032184393", "18681886 176 18338232769012374112", "19591789 44 18339641255964941502", "19784866 9 18411979148242937280", "200 152 18272932717799127505", "20028762 73 18273208712102715502", "20645477 70 18342459196945633223", "21054139 6 18340759463960326023", "21267235 1 18412271618240960445", "21421861 104 17898852344542749913", "21524375 3 18342460365519466438", "21709351 56 18335415772950829501", "221490 88 18337116652861664099", "23402539 116 18271801362761521277", "23557571 272 17095804313597463437", "23559900 14 18122898733818490931", "239999 70 18272094868358378974", "2871803 45 18410011009555028053", "335352 9 18411139156710760292", "33824 294 18409166593209529962", "34934 24 18411413991288164397", "350125 39 18410292497733372548", "3545911 37 18408324376536218245", "4214541 1 18410856530203337609", "42630746 31 18413388726724327078", "4280585 95 17407126456757384598", "4340502 62 18343014532544608840", "474 4 18335423495069950984", "474229 33 18410855490193082290", "4990 188 17988934361665258044", "5104073 3 18336829697759638801", "5486654 2 18340491157004983629", "58051976 378 18341332214844006583", "59755656 215 18411142407399902518", "6138700 20 18337958870969864222", "6333272 397 18410292527792492120", "69090 78 18412262874062059624", "8272917 22 18340772533329191815", "9709674 26 18336271141737355443", "9999458 23 18333733524766269262" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38698, 10, -2 }, { 1142, 10, -2 }, { 257, 10, -2 }, { 64, 10, -2 }, { 808, 10, -2 }, { 137, 10, -2 }, { 0, 10, 0 }, { -258, 10, -2 }, { -5, 10, -2 }, { -14, 10, -1 }, { 8, 10, -2 }, { -11, 10, -2 }, { 3, 10, -2 }, { -2, 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 { 834515, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2141, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 19, 15, 14, 5, 10, 6, 22, 9, 18, 4, 8, 3, 7, 21, 16, 12, 2, 13, 20, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.18", "11 0.18", "12 -0.14", "13 -0.09", "14 0.1", "15 0.81", "16 0.71", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.01", "29 0.37", "3 -0.57", "30 0.5", "31 0.15", "32 0.15", "33 0.15", "4 -0.28", "5 -0.57", "6 -0.49", "8 0.18" } }, { 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 { 48, 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 5 acceptor", "1 6 donor", "3 2 3 15 anion", "5 1 10 12 13 14 rings", "5 4 17 18 19 20 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 20, 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 } } }