PC-Compounds ::= { { id { id cid 5353685 }, 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, 31, 32, 33, 34, 35, 36 }, element { i, o, o, o, o, o, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 18, 18, 19, 19, 20, 21, 21, 24, 24, 24 }, aid2 { 17, 12, 24, 16, 31, 20, 35, 15, 22, 36, 23, 10, 11, 13, 15, 18, 19, 12, 25, 14, 26, 16, 17, 27, 15, 23, 17, 20, 28, 21, 29, 22, 22, 30, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, triple, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 26, right 14, rtop 15, rbottom 23, parity same, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 46527, 10, -4 }, { 48772, 10, -4 }, { 59341, 10, -4 }, { -54321, 10, -4 }, { -16793, 10, -4 }, { -65264, 10, -4 }, { -399, 10, -3 }, { 21155, 10, -4 }, { -29317, 10, -4 }, { 28607, 10, -4 }, { 7591, 10, -4 }, { 41469, 10, -4 }, { 26267, 10, -4 }, { -3744, 10, -4 }, { -16726, 10, -4 }, { 46731, 10, -4 }, { 39129, 10, -4 }, { -359, 10, -2 }, { -34811, 10, -4 }, { -47978, 10, -4 }, { -4689, 10, -3 }, { -53474, 10, -4 }, { -3864, 10, -4 }, { 47483, 10, -4 }, { 24558, 10, -4 }, { 7396, 10, -4 }, { 20254, 10, -4 }, { -3166, 10, -3 }, { -29771, 10, -4 }, { -51059, 10, -4 }, { 61448, 10, -4 }, { 37156, 10, -4 }, { 5397, 10, -3 }, { 50614, 10, -4 }, { -62505, 10, -4 }, { -67516, 10, -4 } }, y { { -33595, 10, -4 }, { 20368, 10, -4 }, { -3668, 10, -4 }, { -19756, 10, -4 }, { -1271, 10, -4 }, { 5415, 10, -4 }, { 3102, 10, -4 }, { -2057, 10, -4 }, { 1528, 10, -4 }, { 9574, 10, -4 }, { -1366, 10, -4 }, { 893, 10, -3 }, { -14315, 10, -4 }, { 435, 10, -4 }, { 212, 10, -4 }, { -3335, 10, -4 }, { -14958, 10, -4 }, { -9843, 10, -4 }, { 14162, 10, -4 }, { -8579, 10, -4 }, { 15426, 10, -4 }, { 4056, 10, -4 }, { 1924, 10, -4 }, { 27612, 10, -4 }, { 19161, 10, -4 }, { -2649, 10, -4 }, { -23318, 10, -4 }, { -19716, 10, -4 }, { 23091, 10, -4 }, { 25329, 10, -4 }, { -12881, 10, -4 }, { 30963, 10, -4 }, { 36399, 10, -4 }, { 21454, 10, -4 }, { -17023, 10, -4 }, { 14861, 10, -4 } }, z { { 7415, 10, -4 }, { -42, 10, -4 }, { 8004, 10, -4 }, { 9031, 10, -4 }, { -26485, 10, -4 }, { 13378, 10, -4 }, { 19265, 10, -4 }, { -7855, 10, -4 }, { -7028, 10, -4 }, { -6614, 10, -4 }, { -135, 10, -2 }, { -1257, 10, -4 }, { -3863, 10, -4 }, { -6469, 10, -4 }, { -14188, 10, -4 }, { 2797, 10, -4 }, { 1495, 10, -4 }, { -2345, 10, -4 }, { -4852, 10, -4 }, { 4517, 10, -4 }, { 2008, 10, -4 }, { 6693, 10, -4 }, { 772, 10, -3 }, { 12174, 10, -4 }, { -9769, 10, -4 }, { -24301, 10, -4 }, { -493, 10, -3 }, { -4023, 10, -4 }, { -8462, 10, -4 }, { 3634, 10, -4 }, { 10306, 10, -4 }, { 13571, 10, -4 }, { 11649, 10, -4 }, { 20664, 10, -4 }, { 1353, 10, -3 }, { 13936, 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 "0051B0D500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818184, 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 { 45675, 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 { "10912923 1 17988913496503157183", "11089746 13 12679460863723583702", "11405975 8 18337389335929114759", "12107183 9 17833833767937279977", "12236239 1 17846774109943514534", "12403259 415 17894623739076577556", "12596602 18 18272938245284933203", "12616971 3 17989197162387734452", "12788726 201 16988572277097326002", "12892183 10 18409166618979347181", "12969540 114 13758067446761098053", "13073987 5 18410295813400256281", "13167823 11 18334574620548497051", "13533116 47 18335986385352668890", "13583140 156 18340758269869474141", "13782708 43 17168417152723795858", "13785724 45 17768537088807143654", "13862211 1 15285360630548552833", "13955234 65 18410566280929948210", "14341114 176 18335708217157884693", "14849402 71 18337669828398259304", "15238133 3 16917063343888843754", "15348495 7 18409449184956794091", "15475509 35 17023448752536078090", "15475509 84 18128250078818652496", "1601671 61 16272211898590241932", "16989378 47 12686206265082045032", "17349148 13 14707209902776295093", "17844677 252 18409453544185322349", "18222031 100 15140687981355572511", "18785283 64 17897730005154149004", "19377110 9 18271232936703756934", "20028762 73 16805615806089723411", "21033648 29 15051733058600302867", "21150785 3 12179853805253767250", "22289505 5 10592043570778404946", "23402539 116 15574713573723087255", "23559900 14 18040719139093917262", "23569914 2 17688818260492074893", "23569943 247 17025149610228609907", "312425 54 18260274014642862795", "3178227 256 18408880738489784234", "3663271 9 18413112766622956819", "4073 2 18113626715322572498", "4340502 62 18410015450514483794", "5104073 3 18411140203875652569", "8863177 126 18114182978355194562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47152, 10, -2 }, { 1534, 10, -2 }, { 25, 10, -1 }, { 148, 10, -2 }, { 72, 10, -1 }, { 84, 10, -2 }, { -32, 10, -2 }, { 128, 10, -2 }, { 601, 10, -2 }, { -455, 10, -2 }, { 96, 10, -2 }, { 69, 10, -2 }, { -16, 10, -2 }, { 45, 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 { 995833, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 86, 66, 65, 46, 22, 53, 62, 43, 26, 93, 82, 38, 17, 24, 97, 71, 73, 51, 58, 35, 49, 80, 44, 28, 1, 25, 69, 87, 98, 40, 59, 18, 67, 4, 50, 96, 77, 52, 19, 48, 63, 81, 39, 78, 74, 6, 13, 36, 94, 99, 41, 68, 2, 16, 95, 21, 8, 42, 89, 64, 15, 45, 23, 37, 83, 61, 47, 14, 12, 90, 20, 7, 79, 32, 60, 92, 11, 88, 57, 34, 5, 75, 27, 84, 91, 10, 55, 76, 31, 56, 29, 85, 70, 9, 72, 30, 54, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.15", "11 -0.18", "12 0.08", "13 -0.15", "14 0.08", "15 0.47", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 0.49", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "35 0.45", "36 0.45", "4 -0.53", "5 -0.57", "6 -0.53", "7 -0.56", "8 0.03", "9 0.09" } }, { 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 { 4, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "6 8 10 12 13 16 17 rings", "6 9 18 19 20 21 22 rings" } } }, count { heavy-atom 24, 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 36 } } }