PC-Compound ::= { id { id cid 31072 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12 }, aid2 { 6, 10, 11, 10, 6, 8, 9, 6, 7, 10, 8, 13, 14, 15, 16, 17, 12, 18, 19, 20, 21, 22 }, order { double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 4686, 10, -4 }, { -18552, 10, -4 }, { -15116, 10, -4 }, { 24366, 10, -4 }, { 3171, 10, -4 }, { 10653, 10, -4 }, { 12663, 10, -4 }, { 25002, 10, -4 }, { 36298, 10, -4 }, { -10631, 10, -4 }, { -3269, 10, -3 }, { -39851, 10, -4 }, { 9875, 10, -4 }, { 34428, 10, -4 }, { 42207, 10, -4 }, { 4216, 10, -3 }, { 33808, 10, -4 }, { -3546, 10, -3 }, { -35461, 10, -4 }, { -50698, 10, -4 }, { -37035, 10, -4 }, { -37034, 10, -4 } }, y { { -22751, 10, -4 }, { -2462, 10, -4 }, { 20132, 10, -4 }, { -3141, 10, -4 }, { 5536, 10, -4 }, { -7191, 10, -4 }, { 15683, 10, -4 }, { 10586, 10, -4 }, { -11399, 10, -4 }, { 8675, 10, -4 }, { -167, 10, -4 }, { -13503, 10, -4 }, { 26105, 10, -4 }, { 15822, 10, -4 }, { -9094, 10, -4 }, { -9141, 10, -4 }, { -22026, 10, -4 }, { 5527, 10, -4 }, { 5516, 10, -4 }, { -1212, 10, -3 }, { -19394, 10, -4 }, { -19382, 10, -4 } }, z { { -17, 10, -4 }, { 2, 10, -4 }, { -13, 10, -4 }, { 8, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 2, 10, -4 }, { 11, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 8915, 10, -4 }, { -8959, 10, -4 }, { 34, 10, -4 }, { 8944, 10, -4 }, { -8946, 10, -4 }, { 11, 10, -4 }, { -878, 10, -3 }, { 8809, 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 "0000796000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 365098, 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 { 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 18337112370942299989", "108231 29 18272367577137890504", "11806522 49 18409448089914206686", "12032990 46 18341335487867841182", "12897270 3 18408601448654329957", "14251717 144 18339639053142863743", "14325111 11 18410574006689773025", "15757776 16 18187640293243586059", "16945 1 18410855451712417446", "19021347 11 18335981965467629554", "20201158 50 18334857208275074411", "20645477 70 18411694405350372679", "20871998 22 18200604574706581902", "21501925 9 18409438181545915856", "22959321 4 18410012169280555011", "23552423 10 18263649476242271837", "2748010 2 18121788493135556098", "2871803 45 18335413587086794951", "5084963 1 18201720639301619496", "581208 293 18339637953240579417", "8809292 202 18187652422463481675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2291, 10, -1 }, { 588, 10, -2 }, { 215, 10, -2 }, { 59, 10, -2 }, { 318, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { 19, 10, -1 }, { 0, 10, 0 }, { -19, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 446898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1404, 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, 5, 13, 6, 10, 7, 14, 9, 12, 8, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 -0.38", "10 0.78", "11 0.28", "13 0.15", "14 0.15", "2 -0.43", "3 -0.57", "4 -0.47", "5 -0.23", "6 0.5", "7 -0.04", "8 -0.04", "9 0.3" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 1 acceptor", "1 3 acceptor", "5 4 5 6 7 8 rings" } } }, count { heavy-atom 12, 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 1 } }