PC-Compounds ::= { { id { id cid 442495 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 7, 3, 4, 8, 12, 5, 13, 14, 7, 15, 16, 6, 17, 18, 7, 9, 19, 20, 21, 10, 11, 22, 23, 24, 25, 26, 27 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 8, bottom 4, below 12, parity counterclockwise, 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 }, conformers { { x { { 6224, 10, -4 }, { -22243, 10, -4 }, { -1498, 10, -3 }, { -14138, 10, -4 }, { -1258, 10, -4 }, { 701, 10, -3 }, { 228, 10, -4 }, { -36212, 10, -4 }, { 19986, 10, -4 }, { 2765, 10, -3 }, { 27733, 10, -4 }, { -23347, 10, -4 }, { -20929, 10, -4 }, { -13858, 10, -4 }, { -13965, 10, -4 }, { -18774, 10, -4 }, { -2525, 10, -4 }, { 3401, 10, -4 }, { -35746, 10, -4 }, { -41499, 10, -4 }, { -42177, 10, -4 }, { 38056, 10, -4 }, { 27707, 10, -4 }, { 23871, 10, -4 }, { 36899, 10, -4 }, { 30845, 10, -4 }, { 22346, 10, -4 } }, y { { 21079, 10, -4 }, { -994, 10, -4 }, { -1413, 10, -3 }, { 11027, 10, -4 }, { -14512, 10, -4 }, { -2537, 10, -4 }, { 10745, 10, -4 }, { -926, 10, -4 }, { -3049, 10, -4 }, { -15954, 10, -4 }, { 9251, 10, -4 }, { -214, 10, -4 }, { -2264, 10, -3 }, { -15303, 10, -4 }, { 11463, 10, -4 }, { 20268, 10, -4 }, { -14809, 10, -4 }, { -23964, 10, -4 }, { -1776, 10, -4 }, { 8344, 10, -4 }, { -929, 10, -3 }, { -14184, 10, -4 }, { -20242, 10, -4 }, { -23392, 10, -4 }, { 6433, 10, -4 }, { 1483, 10, -3 }, { 15742, 10, -4 } }, z { { -4721, 10, -4 }, { -1985, 10, -4 }, { 1179, 10, -4 }, { 295, 10, -3 }, { -552, 10, -3 }, { -1984, 10, -4 }, { -1835, 10, -4 }, { 4198, 10, -4 }, { 1279, 10, -4 }, { 141, 10, -3 }, { 5029, 10, -4 }, { -12886, 10, -4 }, { -2354, 10, -4 }, { 12038, 10, -4 }, { 13906, 10, -4 }, { -699, 10, -4 }, { -16415, 10, -4 }, { -2604, 10, -4 }, { 15108, 10, -4 }, { 1741, 10, -4 }, { 404, 10, -4 }, { -1556, 10, -4 }, { 11479, 10, -4 }, { -5652, 10, -4 }, { 10358, 10, -4 }, { -386, 10, -3 }, { 12005, 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 "0006C07F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 212925, 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 { "10219947 1 18412546496432818955", "10857977 72 18408595959453997768", "12032990 46 18337398140665169807", "12251169 10 18343014472035187106", "12382932 28 18341046436178196642", "12423570 1 12941822432739511908", "12524768 44 18413669097704746526", "14325111 11 18413388722281614689", "14993402 34 18411421721538298383", "15775835 57 17917430968479044771", "161256 15 18339360764999958878", "16945 1 18336545031226451093", "193761 8 17834396005063292711", "20511035 2 18198907100683654815", "207724 885 18407761434602857035", "20871998 184 18198617727246360182", "20871998 22 18197501727492615086", "23235685 24 18342454859223712865", "23463225 33 18337673018550832910", "23552423 10 18119530079035071559", "241688 4 18121788226794550617", "2748010 2 18266172838153190277", "29004967 10 18187363255025828592", "369184 2 18341607109814917931", "5084963 1 18129376012499125050", "53812653 166 18200027481631531240", "7364860 26 18272090513525063668" } }, { 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 }, { 457, 10, -2 }, { 184, 10, -2 }, { 71, 10, -2 }, { 107, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -6, 10, -1 }, { -96, 10, -2 }, { -61, 10, -2 }, { 15, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 43944, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1313, 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, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.57", "10 0.14", "11 0.14", "4 0.06", "5 0.14", "6 -0.12", "7 0.49", "9 -0.28" } }, { 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 { 8, 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 { "3", "1 1 acceptor", "3 9 10 11 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }