PC-Compounds ::= { { id { id cid 25181243 }, 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 }, element { s, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 19 }, aid2 { 5, 7, 14, 9, 18, 19, 8, 9, 7, 9, 10, 11, 12, 13, 14, 20, 15, 21, 16, 22, 17, 23, 15, 24, 18, 25, 18, 26, 27, 28, 29 }, order { single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 6857, 10, -4 }, { 57901, 10, -4 }, { 6582, 10, -4 }, { -55586, 10, -4 }, { -534, 10, -4 }, { 22615, 10, -4 }, { 2302, 10, -3 }, { -14333, 10, -4 }, { 8862, 10, -4 }, { 34238, 10, -4 }, { 35148, 10, -4 }, { -20016, 10, -4 }, { -22515, 10, -4 }, { 46489, 10, -4 }, { 46942, 10, -4 }, { -33878, 10, -4 }, { -36378, 10, -4 }, { -42059, 10, -4 }, { -63356, 10, -4 }, { 33938, 10, -4 }, { 35599, 10, -4 }, { -14055, 10, -4 }, { -18533, 10, -4 }, { 56552, 10, -4 }, { -38257, 10, -4 }, { -42142, 10, -4 }, { -73881, 10, -4 }, { -61364, 10, -4 }, { -62041, 10, -4 } }, y { { 17678, 10, -4 }, { -10602, 10, -4 }, { -20072, 10, -4 }, { -3989, 10, -4 }, { 2131, 10, -4 }, { -2855, 10, -4 }, { 10871, 10, -4 }, { 59, 10, -3 }, { -8185, 10, -4 }, { -10337, 10, -4 }, { 17544, 10, -4 }, { -11358, 10, -4 }, { 10997, 10, -4 }, { -3693, 10, -4 }, { 10169, 10, -4 }, { -129, 10, -2 }, { 9456, 10, -4 }, { -2493, 10, -4 }, { 7048, 10, -4 }, { -21062, 10, -4 }, { 28272, 10, -4 }, { -19555, 10, -4 }, { 20375, 10, -4 }, { 15207, 10, -4 }, { -22195, 10, -4 }, { 17913, 10, -4 }, { 4121, 10, -4 }, { 923, 10, -3 }, { 15852, 10, -4 } }, z { { 2855, 10, -4 }, { -231, 10, -3 }, { -2757, 10, -4 }, { 769, 10, -4 }, { 676, 10, -4 }, { -502, 10, -4 }, { 1534, 10, -4 }, { 685, 10, -4 }, { -1032, 10, -4 }, { -1829, 10, -4 }, { 23, 10, -2 }, { 5104, 10, -4 }, { -371, 10, -3 }, { -1068, 10, -4 }, { 982, 10, -4 }, { 5126, 10, -4 }, { -369, 10, -3 }, { 727, 10, -4 }, { -3858, 10, -4 }, { -3417, 10, -4 }, { 3887, 10, -4 }, { 8984, 10, -4 }, { -7476, 10, -4 }, { 1552, 10, -4 }, { 8664, 10, -4 }, { -7284, 10, -4 }, { -3133, 10, -4 }, { -14405, 10, -4 }, { 2523, 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 "01803C3B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 664689, 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 { 25433, 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 { "11471102 20 18341894108119577752", "11578080 2 13697311844287778948", "12011746 2 18408887325756267343", "12107183 9 17691972561608023817", "12236239 1 17203609289675174365", "12403259 415 18261383442902050485", "13081056 2 18409446994439271772", "13533116 47 13686031864599355092", "13862211 1 18413105035697803710", "14341114 176 18335708260044286473", "15196674 1 18338799021468156499", "15242439 84 18334013895398301363", "15375358 24 18407761447814910459", "17834072 33 18060416954250691567", "19141452 34 18340487863276699087", "200 152 17989486329708913633", "20645477 56 18113334190043511093", "20645477 70 18272371940946235846", "21267235 1 18411427197605867178", "21279426 13 18193837046267118476", "21682296 61 17844258332845277270", "221357 26 18341610399696926957", "221490 88 18263933309345847826", "2215653 11 18411415111942423413", "23402539 116 18335696165901502447", "23402655 69 18272088318148026461", "23557571 272 17603866654939109509", "23559900 14 18408881871142604624", "26918003 58 18413389847362592867", "2871803 45 18407759218426183984", "29717793 49 17632582629970273596", "3004659 81 18259985955707873856", "335352 9 18411138034616643566", "351380 180 18409728482237301443", "3545911 37 18333450937092276783", "4072396 5 18338223899946885178", "4073 2 18041284364815743794", "4214541 1 18409449167898490777", "42630746 31 17988646276860615878", "42788 4 18410573989857894573", "5104073 3 18410576227198246659", "542803 24 17203896262220547593", "59755656 215 18336267847122964622", "633830 44 17677327345962309066", "69090 78 18341893029982748071", "77779 3 18408887364511219088", "9709674 26 18190465054500279994", "9999458 23 18113899386180393238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37087, 10, -2 }, { 1266, 10, -2 }, { 172, 10, -2 }, { 67, 10, -2 }, { 581, 10, -2 }, { 7, 10, -2 }, { -2, 10, -2 }, { 28, 10, -2 }, { 91, 10, -2 }, { -76, 10, -2 }, { -5, 10, -2 }, { 12, 10, -2 }, { 1, 10, -2 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 806055, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2075, 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 { 2, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.09", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.19", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.28", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "4 -0.36", "5 -0.19", "6 0.09", "7 0.1", "8 0.12", "9 0.54" } }, { 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 { "5", "1 3 acceptor", "1 4 acceptor", "5 1 5 6 7 9 rings", "6 6 7 10 11 14 15 rings", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }