PC-Compounds ::= { { id { id cid 13891339 }, 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, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 14, 22, 31, 22, 9, 10, 15, 19, 16, 29, 30, 9, 11, 14, 12, 13, 15, 13, 23, 16, 24, 17, 18, 17, 25, 20, 26, 21, 22, 21, 27, 28 }, order { double, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, 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 { { 269, 10, -2 }, { 38941, 10, -4 }, { -44669, 10, -4 }, { -61579, 10, -4 }, { 6613, 10, -4 }, { -265, 10, -2 }, { 53374, 10, -4 }, { 22162, 10, -4 }, { 19163, 10, -4 }, { -3345, 10, -4 }, { 11655, 10, -4 }, { 29781, 10, -4 }, { -1372, 10, -4 }, { 36063, 10, -4 }, { -16602, 10, -4 }, { 43889, 10, -4 }, { 46534, 10, -4 }, { -18632, 10, -4 }, { -39034, 10, -4 }, { -31665, 10, -4 }, { -42118, 10, -4 }, { -4956, 10, -3 }, { 1342, 10, -3 }, { -9529, 10, -4 }, { 56747, 10, -4 }, { -10536, 10, -4 }, { -33674, 10, -4 }, { -52299, 10, -4 }, { 50626, 10, -4 }, { 63143, 10, -4 }, { -51804, 10, -4 } }, y { { 24156, 10, -4 }, { -27247, 10, -4 }, { -20171, 10, -4 }, { -5362, 10, -4 }, { 7632, 10, -4 }, { -3822, 10, -4 }, { 17018, 10, -4 }, { -1077, 10, -3 }, { 2583, 10, -4 }, { -1156, 10, -4 }, { -19557, 10, -4 }, { 12379, 10, -4 }, { -14691, 10, -4 }, { -15485, 10, -4 }, { 4558, 10, -4 }, { 7547, 10, -4 }, { -5426, 10, -4 }, { 17692, 10, -4 }, { 1243, 10, -4 }, { 2254, 10, -3 }, { 14224, 10, -4 }, { -7882, 10, -4 }, { -30133, 10, -4 }, { -21538, 10, -4 }, { -9112, 10, -4 }, { 24214, 10, -4 }, { 32774, 10, -4 }, { 17968, 10, -4 }, { 26652, 10, -4 }, { 14401, 10, -4 }, { -26306, 10, -4 } }, z { { 4731, 10, -4 }, { -329, 10, -3 }, { 8181, 10, -4 }, { 5493, 10, -4 }, { -161, 10, -4 }, { 885, 10, -4 }, { 5961, 10, -4 }, { -196, 10, -3 }, { 136, 10, -4 }, { -2679, 10, -4 }, { -453, 10, -3 }, { 2895, 10, -4 }, { -4906, 10, -4 }, { -1474, 10, -4 }, { -2926, 10, -4 }, { 3367, 10, -4 }, { 1308, 10, -4 }, { -684, 10, -3 }, { 755, 10, -4 }, { -6841, 10, -4 }, { -2983, 10, -4 }, { 4877, 10, -4 }, { -6269, 10, -4 }, { -7002, 10, -4 }, { 1622, 10, -4 }, { -9952, 10, -4 }, { -9864, 10, -4 }, { -2975, 10, -4 }, { 7415, 10, -4 }, { 6419, 10, -4 }, { 10956, 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 "00D3F70B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656671, 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 { 61008, 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 { "10 15 18336536236014813232", "10608611 8 18337667503971230045", "11045977 3 18335985285619429871", "11370993 144 18269848519058476961", "11405975 8 18266177232189583697", "11552529 35 17917148437573927495", "12107183 9 17694791726722804001", "12236239 1 17132117948372974241", "12403259 226 18336543807298201228", "12403259 415 18410011005159912100", "12507560 40 18410291389336112421", "12730499 353 18341618135570979730", "13140716 1 17907577278473177913", "13675066 3 18342170046925544494", "14341114 176 18410580561073565449", "15196674 1 18410854317698672077", "15475509 35 17241314786530110778", "15961568 22 17604154813128227892", "17349148 13 15936417732063851091", "17844677 252 18341057315293537777", "1813 80 17022625264553415133", "18222031 100 16877666755343524559", "200 152 17988352690297500909", "20645477 70 18201158750463869150", "20681677 76 18336540534638376341", "21033648 29 18200578259389465409", "21065198 57 18337390422729946501", "21065199 12 18409728434955893813", "21065201 7 17822570499782104833", "21267235 1 18342182125064885198", "21682296 61 17986961738900032678", "22122407 14 17060072471002240009", "221490 88 18339082584010171030", "22854114 59 18413670214206072897", "23402539 116 18113612426504143079", "23557571 272 17894345571277737565", "23559900 14 18336261228361550725", "350125 39 18338800121307026796", "3545911 37 18341894108541525384", "4073 2 18187370943223231531", "4214541 1 18336828593958285093", "5104073 3 18338515231514649537", "5283173 99 17968645027028819205", "7495541 125 18335986389499825958", "77779 3 18410010992274919101", "9709674 26 18335706039646473235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41433, 10, -2 }, { 1208, 10, -2 }, { 249, 10, -2 }, { 75, 10, -2 }, { 516, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { 39, 10, -2 }, { 251, 10, -2 }, { -91, 10, -2 }, { -11, 10, -2 }, { 21, 10, -2 }, { -1, 10, -2 }, { 158, 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 { 929582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2151, 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 { 1, 4, 3, 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 { "31", "1 -0.57", "10 0.31", "11 -0.15", "12 0.47", "13 -0.15", "14 0.47", "15 0.31", "16 0.11", "17 -0.14", "18 -0.15", "19 0.4", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.63", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.65", "30 0.4", "31 0.5", "4 -0.57", "5 -0.62", "6 -0.62", "7 -0.9", "8 0.09", "9 0.4" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 3 4 22 anion", "6 5 8 9 10 11 13 rings", "6 6 15 18 19 20 21 rings", "6 8 9 12 14 16 17 rings" } } }, count { heavy-atom 22, 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 3 } } }