PC-Compounds ::= { { id { id cid 6451933 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9 }, aid2 { 5, 18, 6, 19, 7, 20, 9, 21, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 9, below 10, 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 }, conformers { { x { { 15584, 10, -4 }, { -11974, 10, -4 }, { 15572, 10, -4 }, { -28349, 10, -4 }, { 7959, 10, -4 }, { -6291, 10, -4 }, { 15307, 10, -4 }, { 7973, 10, -4 }, { -1578, 10, -3 }, { -5793, 10, -4 }, { 10577, 10, -4 }, { 25723, 10, -4 }, { 2872, 10, -4 }, { 18259, 10, -4 }, { 3318, 10, -4 }, { -11999, 10, -4 }, { -1766, 10, -3 }, { 10848, 10, -4 }, { -14517, 10, -4 }, { 19733, 10, -4 }, { -34169, 10, -4 } }, y { { 10095, 10, -4 }, { 1319, 10, -3 }, { -18343, 10, -4 }, { -7736, 10, -4 }, { 3614, 10, -4 }, { 907, 10, -4 }, { -9377, 10, -4 }, { 12973, 10, -4 }, { -5323, 10, -4 }, { -5438, 10, -4 }, { -14483, 10, -4 }, { -7312, 10, -4 }, { 8598, 10, -4 }, { 153, 10, -2 }, { 2261, 10, -3 }, { -14867, 10, -4 }, { 1432, 10, -4 }, { 18203, 10, -4 }, { 18472, 10, -4 }, { -13661, 10, -4 }, { -11685, 10, -4 } }, z { { -8741, 10, -4 }, { -8491, 10, -4 }, { -5748, 10, -4 }, { 81, 10, -4 }, { 1505, 10, -4 }, { -3914, 10, -4 }, { 5303, 10, -4 }, { 13651, 10, -4 }, { 6354, 10, -4 }, { -12836, 10, -4 }, { 13741, 10, -4 }, { 8007, 10, -4 }, { 22284, 10, -4 }, { 16668, 10, -4 }, { 11333, 10, -4 }, { 10105, 10, -4 }, { 1475, 10, -3 }, { -11277, 10, -4 }, { -741, 10, -4 }, { -13187, 10, -4 }, { 6795, 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 "006272DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 224978, 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 { 4062, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12932764 1 17988085607824744763", "137420 1 14672787234727108288", "14128692 85 18337123262926907662", "20711978 78 18201427091087430783", "21040471 1 17907295812096639586", "21922407 69 17201900712856144091", "23552423 10 17967816015981612963", "23552449 11 18060135470489075355", "24536 1 17968919951304397717", "29004967 10 18058719213512914242", "5943 1 17691445964537564944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16174, 10, -2 }, { 27, 10, -1 }, { 156, 10, -2 }, { 107, 10, -2 }, { 173, 10, -2 }, { 21, 10, -2 }, { 11, 10, -2 }, { 83, 10, -2 }, { 1, 10, -2 }, { -63, 10, -2 }, { -4, 10, -2 }, { -19, 10, -2 }, { -34, 10, -2 }, { 31, 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 { 299901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1023, 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, 42, 13, 75, 32, 12, 50, 51, 8, 71, 14, 22, 65, 56, 58, 9, 70, 6, 73, 27, 15, 29, 63, 34, 38, 2, 62, 20, 74, 54, 33, 19, 11, 10, 18, 5, 49, 52, 28, 17, 60, 39, 67, 4, 72, 35, 21, 3, 25, 64, 24, 66, 7, 23, 43, 46, 69, 45, 68, 16, 36, 57, 61, 55, 48, 41, 47, 53, 31, 59, 37, 44, 40, 30, 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 { "12", "1 -0.68", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "21 0.4", "3 -0.68", "4 -0.68", "5 0.28", "6 0.28", "7 0.28", "9 0.28" } }, { 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }