PC-Compounds ::= { { id { id cid 107838 }, 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 }, element { n, n, 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, 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 4, 9, 20, 6, 8, 21, 4, 5, 7, 6, 8, 14, 15, 16, 17, 9, 10, 18, 19, 11, 12, 22, 13, 23, 13, 24, 25 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -92, 10, -4 }, { -34254, 10, -4 }, { -6957, 10, -4 }, { -11103, 10, -4 }, { -16849, 10, -4 }, { -25245, 10, -4 }, { 7249, 10, -4 }, { -30937, 10, -4 }, { 11302, 10, -4 }, { 17117, 10, -4 }, { 24777, 10, -4 }, { 30621, 10, -4 }, { 34369, 10, -4 }, { -17062, 10, -4 }, { -13905, 10, -4 }, { -27797, 10, -4 }, { -26728, 10, -4 }, { -38333, 10, -4 }, { -31678, 10, -4 }, { -202, 10, -4 }, { -43862, 10, -4 }, { 14349, 10, -4 }, { 27719, 10, -4 }, { 38266, 10, -4 }, { 44919, 10, -4 } }, y { { -16356, 10, -4 }, { -1871, 10, -4 }, { 482, 10, -3 }, { -8313, 10, -4 }, { 15944, 10, -4 }, { -12851, 10, -4 }, { 4828, 10, -4 }, { 10824, 10, -4 }, { -8573, 10, -4 }, { 14884, 10, -4 }, { -12358, 10, -4 }, { 11218, 10, -4 }, { -2196, 10, -4 }, { 20089, 10, -4 }, { 23984, 10, -4 }, { -16159, 10, -4 }, { -21318, 10, -4 }, { 18411, 10, -4 }, { 9482, 10, -4 }, { -2646, 10, -3 }, { -4479, 10, -4 }, { 25384, 10, -4 }, { -22797, 10, -4 }, { 18939, 10, -4 }, { -4815, 10, -4 } }, z { { -444, 10, -4 }, { 348, 10, -3 }, { 87, 10, -4 }, { -219, 10, -4 }, { 514, 10, -4 }, { -581, 10, -4 }, { 128, 10, -4 }, { -3269, 10, -4 }, { -218, 10, -4 }, { 438, 10, -4 }, { -291, 10, -4 }, { 369, 10, -4 }, { 5, 10, -4 }, { 10668, 10, -4 }, { -632, 10, -3 }, { -10717, 10, -4 }, { 6202, 10, -4 }, { -482, 10, -4 }, { -14138, 10, -4 }, { -751, 10, -4 }, { 1277, 10, -4 }, { 721, 10, -4 }, { -565, 10, -4 }, { 601, 10, -4 }, { -43, 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 "0001A53E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 221231, 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 { 35698, 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 { "10608611 8 18410570686632859804", "10967382 1 18410855447243272910", "11132069 177 18412820296033952984", "11471102 20 18411695474163849693", "12032990 46 18410863148183133046", "12491281 212 18340217296963045489", "12932764 1 17632290228617639774", "13380535 76 18411134723218145359", "14144814 61 18410855447359376072", "14325111 11 18410573989478281324", "15219456 202 18411138026037128149", "15442244 35 18194964037333037354", "15536298 74 18343301466345312840", "15775835 57 18412550924259348984", "16945 1 18340206280392900006", "17844478 74 18187937196069605217", "18186145 218 18272094868031291980", "193761 8 17185876091122051798", "19973954 147 18410857654925229708", "200 152 18059845173913133557", "20201158 50 18413107234188029975", "21267235 1 18410583885067262946", "21501502 16 18410854373517279678", "2334 1 18410574023816738804", "23402539 116 18342727524964075885", "23402655 69 18269823243360900813", "23463225 33 18335700516413125242", "23552423 10 18333731346690368126", "23559900 14 18272370863647675652", "2748010 2 18410856559666208980", "5084963 1 18272652354749194826", "5104073 3 18410855460128175784", "528886 8 18411412899817897048", "53812653 166 18343295994335691824", "57096353 35 18266740357956940228", "63268167 104 18412266103576903080", "6333449 129 18411416215664544293", "69090 78 18343295977176869559", "7364860 26 18269836419893426430", "8809292 202 18261117391147534051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25757, 10, -2 }, { 551, 10, -2 }, { 175, 10, -2 }, { 62, 10, -2 }, { 22, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { 49, 10, -2 }, { -2, 10, -2 }, { 9, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 }, { 2, 10, -2 }, { 1, 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 { 570939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 0.03", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "2 -0.9", "20 0.27", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.18", "4 -0.33", "5 0.18", "6 0.45", "8 0.27", "9 -0.15" } }, { 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 { 8, 10, -1 } }, { 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 cation", "1 1 donor", "1 2 cation", "1 2 donor", "5 1 3 4 7 9 rings", "6 2 3 4 5 6 8 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }