PC-Compound ::= { id { id cid 637563 }, 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 }, element { o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 5, 11, 3, 4, 8, 6, 12, 7, 13, 6, 7, 14, 15, 9, 16, 10, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 2, lbottom 16, right 9, rtop 17, rbottom 10, parity opposite, type planar } }, 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 }, conformers { { x { { 32018, 10, -4 }, { -8635, 10, -4 }, { -419, 10, -3 }, { 582, 10, -4 }, { 18689, 10, -4 }, { 9473, 10, -4 }, { 14244, 10, -4 }, { -22879, 10, -4 }, { -32833, 10, -4 }, { -47361, 10, -4 }, { 40892, 10, -4 }, { -10982, 10, -4 }, { -2705, 10, -4 }, { 12884, 10, -4 }, { 20853, 10, -4 }, { -25559, 10, -4 }, { -30689, 10, -4 }, { -51869, 10, -4 }, { -52504, 10, -4 }, { -49044, 10, -4 }, { 40173, 10, -4 }, { 39437, 10, -4 }, { 51083, 10, -4 } }, y { { 5781, 10, -4 }, { -2451, 10, -4 }, { 1077, 10, -3 }, { -12906, 10, -4 }, { 3081, 10, -4 }, { 13536, 10, -4 }, { -1014, 10, -3 }, { -5338, 10, -4 }, { 3242, 10, -4 }, { -196, 10, -4 }, { -5379, 10, -4 }, { 19221, 10, -4 }, { -23272, 10, -4 }, { 23852, 10, -4 }, { -18731, 10, -4 }, { -15394, 10, -4 }, { 13301, 10, -4 }, { 874, 10, -4 }, { 6586, 10, -4 }, { -10454, 10, -4 }, { -11537, 10, -4 }, { -11231, 10, -4 }, { -1391, 10, -4 } }, z { { 532, 10, -4 }, { -982, 10, -4 }, { -1021, 10, -4 }, { -432, 10, -4 }, { 38, 10, -4 }, { -512, 10, -4 }, { 78, 10, -4 }, { -152, 10, -3 }, { 1679, 10, -4 }, { 1062, 10, -4 }, { 1079, 10, -4 }, { -1641, 10, -4 }, { -38, 10, -3 }, { -59, 10, -3 }, { 493, 10, -4 }, { -4697, 10, -4 }, { 5163, 10, -4 }, { 10975, 10, -4 }, { -5815, 10, -4 }, { -2366, 10, -4 }, { -7951, 10, -4 }, { 10222, 10, -4 }, { 1425, 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 "0009BA7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 349657, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10130415 120 18334855030562897784", "10219947 1 18409451388100858893", "11062470 55 14045743724844365249", "11401426 45 18343013402276898892", "11471102 20 18409726266044778285", "12032990 46 18409453561554920174", "12932764 1 16153973759628905491", "13380535 76 18411702093030758207", "13690532 89 18410011026629304698", "14325111 11 18339079392664639317", "14993402 34 18342740727704041135", "16945 1 18335406980925615396", "18511873 20 18343301500156548493", "193761 8 17689997838830058406", "20201158 50 18333733507280548707", "20645477 70 18337947866984187591", "20871998 22 18198628718036281934", "23235685 24 18410568504778462698", "23402539 116 15985099692016241233", "23402655 69 18341321198965315413", "2748010 2 18122339073720016468", "366044 4 18411699902328256026", "528886 8 18412258454234919475", "53655031 270 18341332210332852377" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 712, 10, -2 }, { 124, 10, -2 }, { 62, 10, -2 }, { 328, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -35, 10, -2 }, { -52, 10, -2 }, { -38, 10, -2 }, { 2, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 }, { -5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 449083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1296, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.36", "10 0.14", "11 0.28", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 0.03", "3 -0.15", "4 -0.15", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.18", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 1 acceptor", "1 10 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }