PC-Compounds ::= { { id { id cid 59092811 }, 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 { s, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 2, 3, 4, 6, 26, 7, 8, 9, 10, 11, 12, 13, 10, 15, 11, 16, 17, 18, 19, 20, 21, 14, 22, 23, 24, 25 }, order { single, double, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 12, right 13, rtop 22, rbottom 14, parity opposite, type planar } }, 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 { { -32207, 10, -4 }, { -35916, 10, -4 }, { -37292, 10, -4 }, { -36268, 10, -4 }, { 13099, 10, -4 }, { -14766, 10, -4 }, { 27626, 10, -4 }, { 5757, 10, -4 }, { 6506, 10, -4 }, { -8175, 10, -4 }, { -7426, 10, -4 }, { 33902, 10, -4 }, { 3513, 10, -3 }, { 5003, 10, -3 }, { 10715, 10, -4 }, { 12039, 10, -4 }, { -13683, 10, -4 }, { -12335, 10, -4 }, { 3473, 10, -3 }, { 27785, 10, -4 }, { 43822, 10, -4 }, { 29929, 10, -4 }, { 53469, 10, -4 }, { 55216, 10, -4 }, { 53024, 10, -4 }, { -45553, 10, -4 } }, y { { -577, 10, -4 }, { -7222, 10, -4 }, { 13062, 10, -4 }, { -9881, 10, -4 }, { 1376, 10, -4 }, { 171, 10, -4 }, { 2009, 10, -4 }, { 12081, 10, -4 }, { -9933, 10, -4 }, { 11479, 10, -4 }, { -10536, 10, -4 }, { 13348, 10, -4 }, { -7195, 10, -4 }, { -8181, 10, -4 }, { 20956, 10, -4 }, { -18368, 10, -4 }, { 199, 10, -2 }, { -19472, 10, -4 }, { 22323, 10, -4 }, { 15777, 10, -4 }, { 10788, 10, -4 }, { -1502, 10, -3 }, { -1716, 10, -3 }, { 466, 10, -4 }, { -8993, 10, -4 }, { -8304, 10, -4 } }, z { { -125, 10, -4 }, { 14344, 10, -4 }, { 39, 10, -4 }, { -10542, 10, -4 }, { -1054, 10, -4 }, { -487, 10, -4 }, { -1361, 10, -4 }, { 4052, 10, -4 }, { -5875, 10, -4 }, { 4335, 10, -4 }, { -5591, 10, -4 }, { -9272, 10, -4 }, { 5337, 10, -4 }, { 6198, 10, -4 }, { 7911, 10, -4 }, { -9938, 10, -4 }, { 8429, 10, -4 }, { -9341, 10, -4 }, { -3059, 10, -4 }, { -18038, 10, -4 }, { -13091, 10, -4 }, { 10866, 10, -4 }, { 976, 10, -4 }, { 2008, 10, -4 }, { 16698, 10, -4 }, { 16126, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385AF4B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 305639, 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 { 35578, 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 { "10062212 137 18342168964720574879", "10130415 120 18411696599861967128", "11132069 177 17917993858250111382", "11401426 45 18059566971284816261", "11543360 7 16081380694896520318", "12032990 46 18343308054334748990", "12119455 92 15913037699715245196", "124424 183 18334289860222063049", "13296908 3 17603590754555524968", "13675066 3 18412258428834302914", "13690532 89 18412538825415591030", "13705890 14 17095246942658632074", "13760787 19 18041003950722146570", "13760787 5 18409450314427639357", "14289901 80 17531539800563644337", "14325111 11 18412545422448447405", "15309172 13 18060706086938098871", "16945 1 17847067678872988197", "18186145 218 16732980933638905312", "19026448 4 16877941671825890172", "19026448 5 17676775330858466820", "19422 9 18259988196979260336", "200 152 18408598154282564570", "20279233 1 17346878927265212309", "20281475 54 18337672022055090751", "20645476 183 18190473838172513854", "20645477 70 17967533467558685546", "21501925 9 18410288095623535048", "23402539 116 18059845147837433100", "23463225 33 18411699855383951886", "23559900 14 17530684329647429576", "26918003 58 18113617867615803690", "2748010 2 17842008688450474941", "42 15 18341608188421466994", "5104073 3 18411701010345156897", "53655031 270 18341610374143024314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27435, 10, -2 }, { 831, 10, -2 }, { 137, 10, -2 }, { 97, 10, -2 }, { 205, 10, -2 }, { 23, 10, -2 }, { 5, 10, -2 }, { -123, 10, -2 }, { 103, 10, -2 }, { 9, 10, -2 }, { -9, 10, -2 }, { -2, 10, -1 }, { -11, 10, -2 }, { -62, 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 { 552873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1616, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, 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 { "20", "1 1.49", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.29", "14 0.14", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.68", "22 0.15", "26 0.5", "3 -0.65", "4 -0.65", "5 0.03", "6 -0.01", "7 -0.17", "8 -0.15", "9 -0.15" } }, { 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 { 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 12 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }