PC-Compounds ::= { { id { id cid 644464 }, 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 }, element { 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, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 12, 16, 13, 17, 6, 7, 18, 5, 6, 8, 7, 9, 10, 11, 12, 19, 13, 20, 14, 21, 15, 22, 14, 15, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, 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, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -40013, 10, -4 }, { 40015, 10, -4 }, { -1, 10, -4 }, { -7155, 10, -4 }, { 7156, 10, -4 }, { -1132, 10, -3 }, { 1132, 10, -3 }, { -16968, 10, -4 }, { 16968, 10, -4 }, { -24814, 10, -4 }, { 24814, 10, -4 }, { -30504, 10, -4 }, { 30504, 10, -4 }, { -34347, 10, -4 }, { 34346, 10, -4 }, { -35433, 10, -4 }, { 35433, 10, -4 }, { -2, 10, -4 }, { -13409, 10, -4 }, { 13409, 10, -4 }, { -27814, 10, -4 }, { 27813, 10, -4 }, { -44902, 10, -4 }, { 44901, 10, -4 }, { -29804, 10, -4 }, { -44307, 10, -4 }, { -29811, 10, -4 }, { 29803, 10, -4 }, { 29811, 10, -4 }, { 44306, 10, -4 } }, y { { -14553, 10, -4 }, { -14554, 10, -4 }, { 22907, 10, -4 }, { 1787, 10, -4 }, { 1787, 10, -4 }, { 15102, 10, -4 }, { 15103, 10, -4 }, { -8347, 10, -4 }, { -8348, 10, -4 }, { 18813, 10, -4 }, { 18814, 10, -4 }, { -4793, 10, -4 }, { -4792, 10, -4 }, { 8594, 10, -4 }, { 8596, 10, -4 }, { -28058, 10, -4 }, { -28059, 10, -4 }, { 33013, 10, -4 }, { -18578, 10, -4 }, { -18579, 10, -4 }, { 2924, 10, -3 }, { 2924, 10, -3 }, { 11212, 10, -4 }, { 11214, 10, -4 }, { -30411, 10, -4 }, { -34474, 10, -4 }, { -30409, 10, -4 }, { -30412, 10, -4 }, { -30407, 10, -4 }, { -34475, 10, -4 } }, z { { -5, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 4, 10, -4 }, { 5, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -4, 10, -4 }, { -7, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 6, 10, -4 }, { 8, 10, -4 }, { -5, 10, -4 }, { -4, 10, -4 }, { -8, 10, -4 }, { -13, 10, -4 }, { -9097, 10, -4 }, { -3, 10, -4 }, { 9101, 10, -4 }, { -9095, 10, -4 }, { 9104, 10, -4 }, { -1, 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 "0009D57000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 573053, 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 { 357, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18412830204492324094", "10967382 1 18194401319043982342", "11769659 78 18410854364911670212", "11806522 49 18264205983665536909", "12032990 46 18410858758663162049", "12555020 224 18193265309343333623", "13140716 1 18342177721884584993", "13296908 3 18410573989446463916", "14576447 43 18268709600509875542", "14965852 173 18412263913359931153", "15196674 1 18410573985151581060", "15442244 35 18339644434314801520", "15536298 74 18413669102273961856", "16945 1 18267867168392132872", "17492 89 18410574002337491586", "17804303 29 18268997496515395524", "18186145 218 17676202450930114037", "19141452 34 18339364063513892545", "19422 9 18410579487004719717", "200 152 18059847398880376645", "20281475 54 18410579487009981484", "20645477 70 18335693992389931959", "21267235 1 18410865355733045635", "21501502 16 18410862061498573252", "21501925 9 18411128160813909904", "221490 88 18408610287755170898", "2334 1 18411136969464844701", "23366157 5 18113620097337131564", "23463225 33 18411702067102328724", "23559900 14 18340198610082540808", "2748010 2 18411131441852659788", "2871803 45 18261947548523232583", "335352 9 18194683653167438749", "5104073 3 18413388730650062560", "54173680 148 18339080380581178313", "5902787 121 18337667504155677410", "633830 44 16732992993812367412", "7364860 26 18413386553777181192", "8809292 202 18335144150354580923", "9709674 26 18335143128163206362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33313, 10, -2 }, { 751, 10, -2 }, { 293, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 13, 10, -1 }, { 0, 10, 0 }, { 444, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -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 { 742067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1805, 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 "2010.05.05" }, value ivec { 1, 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 { "22", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 0.28", "17 0.28", "18 0.27", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 0.03", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 3 4 5 6 7 rings", "6 4 6 8 10 12 14 rings", "6 5 7 9 11 13 15 rings" } } }, count { heavy-atom 17, 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 } } }