PC-Compounds ::= { { id { id cid 22311 }, 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 }, element { 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, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10 }, aid2 { 2, 3, 7, 11, 4, 12, 13, 6, 14, 15, 5, 16, 17, 6, 8, 18, 9, 10, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 7, below 11, 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, 22, 23, 24, 25, 26 }, conformers { { x { { 7192, 10, -4 }, { 421, 10, -4 }, { 383, 10, -4 }, { -14408, 10, -4 }, { -21402, 10, -4 }, { -14599, 10, -4 }, { 21674, 10, -4 }, { -36392, 10, -4 }, { 31503, 10, -4 }, { 25629, 10, -4 }, { 6243, 10, -4 }, { 1131, 10, -4 }, { 5319, 10, -4 }, { 3467, 10, -4 }, { 3327, 10, -4 }, { -19359, 10, -4 }, { -15405, 10, -4 }, { -19997, 10, -4 }, { -3979, 10, -3 }, { -40784, 10, -4 }, { -4031, 10, -3 }, { 30066, 10, -4 }, { 30161, 10, -4 }, { 41868, 10, -4 }, { 36171, 10, -4 }, { 18613, 10, -4 } }, y { { -434, 10, -4 }, { -12082, 10, -4 }, { 12842, 10, -4 }, { -12988, 10, -4 }, { 377, 10, -4 }, { 1197, 10, -3 }, { 6, 10, -3 }, { -18, 10, -4 }, { -1695, 10, -4 }, { 1968, 10, -4 }, { -2083, 10, -4 }, { -10963, 10, -4 }, { -21584, 10, -4 }, { 20435, 10, -4 }, { 16654, 10, -4 }, { -19678, 10, -4 }, { -17572, 10, -4 }, { 21405, 10, -4 }, { -5416, 10, -4 }, { 10009, 10, -4 }, { -5107, 10, -4 }, { -11416, 10, -4 }, { 6165, 10, -4 }, { -1219, 10, -4 }, { 2302, 10, -4 }, { 3225, 10, -4 } }, z { { -3658, 10, -4 }, { 3534, 10, -4 }, { -178, 10, -4 }, { -167, 10, -4 }, { -377, 10, -4 }, { -219, 10, -4 }, { 127, 10, -4 }, { -797, 10, -4 }, { -11067, 10, -4 }, { 12801, 10, -4 }, { -14484, 10, -4 }, { 14436, 10, -4 }, { 1048, 10, -4 }, { -7479, 10, -4 }, { 9672, 10, -4 }, { 6974, 10, -4 }, { -10086, 10, -4 }, { -187, 10, -4 }, { -9696, 10, -4 }, { -1102, 10, -4 }, { 8069, 10, -4 }, { -15896, 10, -4 }, { -1857, 10, -3 }, { -7567, 10, -4 }, { 15362, 10, -4 }, { 20973, 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 "0000572700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 96519, 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 { 5074, 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 { "10857977 72 18340759420688529169", "11062470 55 15791734100634187269", "12032990 46 18412271661602343375", "12897270 3 18341614797732420919", "12932764 1 17989201521225788054", "14325111 11 18408886204790914901", "14993402 34 17895201003749736438", "15310529 11 16298100990808864245", "15775835 57 17385729114197206142", "16945 1 18409444786915453505", "19026448 5 16081084879324461189", "20201158 50 17989494000209476022", "20645464 45 18059561512571215898", "20645476 183 17530975721097322398", "21040471 1 18337107848114948952", "21293036 1 18334020505268580589", "23235685 24 18407760326427389671", "23402655 69 18193818368567866917", "23552423 10 17825109469625269341", "2748010 2 18121215652146433901", "29004967 10 16845855693708352698", "369184 2 18340756100594276888", "5084963 1 18272657813742441536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2058, 10, -1 }, { 499, 10, -2 }, { 125, 10, -2 }, { 93, 10, -2 }, { 55, 10, -2 }, { 1, 10, -2 }, { 7, 10, -2 }, { 4, 10, -2 }, { -4, 10, -1 }, { 42, 10, -2 }, { 4, 10, -2 }, { -81, 10, -2 }, { 0, 10, 0 }, { 12, 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 { 404942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1229, 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, 3, 4 } } } } }, 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 0.14", "10 -0.3", "18 0.15", "25 0.15", "26 0.15", "3 0.14", "4 0.14", "5 -0.28", "6 -0.29", "7 -0.28", "8 0.14", "9 0.14" } }, { 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 { 18, 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 { "1", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }