PC-Compounds ::= { { id { id cid 5309919 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 12, 6, 12, 20, 7, 12, 21, 7, 8, 19, 9, 10, 11, 13, 18, 15, 22, 16, 23, 14, 24, 14, 25, 26, 17, 27, 17, 28, 19, 29, 30, 31 }, order { double, single, single, single, single, single, single, single, double, triple, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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, 31 }, conformers { { x { { 531, 10, -3 }, { -6245, 10, -4 }, { 16852, 10, -4 }, { 32958, 10, -4 }, { -71246, 10, -4 }, { -19628, 10, -4 }, { 30388, 10, -4 }, { 46028, 10, -4 }, { -29732, 10, -4 }, { -22906, 10, -4 }, { 39938, 10, -4 }, { 5362, 10, -4 }, { 5646, 10, -3 }, { 53271, 10, -4 }, { -43112, 10, -4 }, { -36287, 10, -4 }, { -4639, 10, -3 }, { 49079, 10, -4 }, { -601, 10, -2 }, { -4656, 10, -4 }, { 15315, 10, -4 }, { -27322, 10, -4 }, { -15685, 10, -4 }, { 37375, 10, -4 }, { 66824, 10, -4 }, { 61163, 10, -4 }, { -50875, 10, -4 }, { -387, 10, -2 }, { 54832, 10, -4 }, { 54828, 10, -4 }, { 39879, 10, -4 } }, y { { 1024, 10, -3 }, { -10142, 10, -4 }, { -101, 10, -2 }, { 722, 10, -3 }, { 8996, 10, -4 }, { -6194, 10, -4 }, { -598, 10, -3 }, { 10672, 10, -4 }, { -15812, 10, -4 }, { 7365, 10, -4 }, { -15926, 10, -4 }, { -2028, 10, -4 }, { 1553, 10, -4 }, { -11982, 10, -4 }, { -11871, 10, -4 }, { 11304, 10, -4 }, { 1685, 10, -4 }, { 25281, 10, -4 }, { 5718, 10, -4 }, { -20188, 10, -4 }, { -20153, 10, -4 }, { -26412, 10, -4 }, { 15404, 10, -4 }, { -26466, 10, -4 }, { 4752, 10, -4 }, { -1944, 10, -3 }, { -19487, 10, -4 }, { 21909, 10, -4 }, { 27968, 10, -4 }, { 2797, 10, -3 }, { 31219, 10, -4 } }, z { { -15, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { 8, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 6, 10, -4 }, { 5, 10, -4 }, { -8, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { 6, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { -7, 10, -4 }, { 0, 10, 0 }, { 6, 10, -4 }, { 4, 10, -4 }, { 8, 10, -4 }, { 3, 10, -4 }, { 11, 10, -4 }, { -12, 10, -4 }, { -7, 10, -4 }, { 8, 10, -4 }, { 0, 10, 0 }, { 11, 10, -4 }, { -1, 10, -3 }, { 8923, 10, -4 }, { -8911, 10, -4 }, { 8, 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 "005105DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 498968, 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 { 35575, 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 { "10595046 47 18413106190516271270", "11287383 113 18409168831040485026", "11315181 36 17918277562552414187", "12107183 9 17690843358982301714", "12236239 1 18411136948427786719", "12616971 3 18201711869247576110", "13167372 99 18342460283588475689", "13167823 11 18411979169966180574", "13533116 47 17917711245344989634", "14251732 16 18337112371153556587", "14341114 176 18408890645829355401", "14528608 73 18341051917094497460", "14933364 13 18408606963350146433", "15048467 5 18410855477350456357", "15183329 4 18343587321619161377", "15196674 1 18410856589720417378", "17834072 33 18341893017350858934", "17844677 252 18411707556144489832", "19427546 62 18336266855507589498", "20281389 69 18260829276668244237", "20621476 66 18271529702692547137", "20645477 70 18342460301422537518", "21150785 3 13470401206179185248", "21267235 1 18411144597917547630", "21315763 28 18411417289585716267", "21315764 268 18334289842668271540", "220451 1 16950000335416566506", "23402539 116 18272364283246192535", "23536379 177 18410855447528278643", "23559900 14 18342170102644185528", "239999 70 18343306942708840102", "245318 6 16810683614191528284", "29717793 49 17846785087721661158", "300161 21 18410851075008932515", "3004659 81 18409730643270528618", "34797466 226 17846788424573893404", "3545911 37 18408887325735109718", "4073 2 18040721419711281650", "4214541 1 18410856546760162438", "42788 4 18410573980946336519", "4463277 17 18409449181020483665", "5104073 3 18408323310767099282", "542803 24 18409728465041744390", "54446538 1 18412825750679602000", "59755656 520 17167861971954815043", "77779 3 18410856572894138474", "9971528 1 17894632565366233116" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36522, 10, -2 }, { 168, 10, -1 }, { 182, 10, -2 }, { 59, 10, -2 }, { 671, 10, -2 }, { 44, 10, -2 }, { 0, 10, 0 }, { 395, 10, -2 }, { 0, 10, 0 }, { -172, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 779297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1991, 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 "2012.02.08" }, value ivec { 1, 5, 3, 8, 6, 7, 4, 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 { "28", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.69", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.07", "18 0.14", "19 0.48", "2 -0.55", "20 0.37", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.55", "4 -0.62", "5 -0.56", "6 0.12", "7 0.43", "8 0.17", "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 { 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 4 7 8 11 13 14 rings", "6 6 9 10 15 16 17 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 5 } } }