PC-Compounds ::= { { id { id cid 314836 }, 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 }, element { n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 3, 6, 18, 6, 7, 7, 8, 15, 9, 17, 8, 9, 10, 11, 12, 19, 13, 20, 14, 21, 16, 22, 15, 23, 24, 17, 25, 26 }, order { single, single, single, double, single, double, single, double, single, double, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 6293, 10, -4 }, { -154, 10, -4 }, { -7092, 10, -4 }, { 32946, 10, -4 }, { -33477, 10, -4 }, { 10337, 10, -4 }, { -10518, 10, -4 }, { 24197, 10, -4 }, { -24183, 10, -4 }, { 27911, 10, -4 }, { -27188, 10, -4 }, { 41495, 10, -4 }, { -40594, 10, -4 }, { 5081, 10, -3 }, { 46063, 10, -4 }, { -50446, 10, -4 }, { -46401, 10, -4 }, { 11831, 10, -4 }, { 20629, 10, -4 }, { -19554, 10, -4 }, { 44819, 10, -4 }, { -43363, 10, -4 }, { 61449, 10, -4 }, { 52917, 10, -4 }, { -60958, 10, -4 }, { -53694, 10, -4 } }, y { { -16782, 10, -4 }, { 4098, 10, -4 }, { -17699, 10, -4 }, { -10185, 10, -4 }, { -10236, 10, -4 }, { -3796, 10, -4 }, { -4796, 10, -4 }, { 116, 10, -4 }, { -418, 10, -4 }, { 13461, 10, -4 }, { 13108, 10, -4 }, { 16428, 10, -4 }, { 16795, 10, -4 }, { 6104, 10, -4 }, { -6913, 10, -4 }, { 6984, 10, -4 }, { -6269, 10, -4 }, { -25269, 10, -4 }, { 21506, 10, -4 }, { 2082, 10, -3 }, { 26765, 10, -4 }, { 27295, 10, -4 }, { 8182, 10, -4 }, { -15324, 10, -4 }, { 9626, 10, -4 }, { -14302, 10, -4 } }, z { { 6, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { -6, 10, -4 }, { 7, 10, -4 }, { -5, 10, -4 }, { 6, 10, -4 }, { -9, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { -5, 10, -4 }, { 5, 10, -4 }, { -6, 10, -4 }, { -2, 10, -4 }, { 6, 10, -4 }, { 0, 10, 0 }, { 7, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { -8, 10, -4 }, { 1, 10, -3 }, { -11, 10, -4 }, { -3, 10, -4 }, { 12, 10, -4 }, { 1, 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 "0004CDD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 34515, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 43345, 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 { "10014705 185 18261107444673104965", "12107183 9 17688305690218653536", "12403259 415 18410849962581196041", "12596602 18 15936415567026359064", "12916748 109 18411425007183089281", "13081056 2 18410856555350369932", "13167823 11 18410570690922545826", "13214271 11 18335421279547022583", "13533116 47 13973693780934411718", "14251764 18 18260542338898951336", "14252887 29 12829484818876371736", "15196674 1 18410856559640088389", "17834072 33 18342173388278225551", "18186145 218 18334289851494952636", "200 152 17989485221449063209", "20300324 65 18202280321249087101", "20645477 56 18410575114743706764", "20645477 70 17917718950911886758", "21267235 1 18410582785544936258", "212847 35 18409730664671810784", "21652331 79 18408321085969024221", "22854114 59 18187083949002392573", "23402539 116 18272927237030318477", "23402655 69 18201718448699499940", "23559900 14 18272371915392924022", "245318 6 16882461923522588220", "2916195 48 18201429324750311648", "3004659 81 18335425622128509822", "335352 9 18410856547720414598", "351380 180 18410572894261659840", "3545911 37 18411140237955939036", "4047638 21 18411139143372164338", "4214541 1 18410855460233799745", "42788 4 18410856559639796070", "474 4 17894634794000806028", "474229 33 18411138073894178799", "495365 180 17346025771389098368", "4990 188 18060144227900875414", "5104073 3 18409166605972951002", "542803 24 17603588534126076172", "633830 44 18410007723857736542", "6430166 295 18410571782128711856", "69090 78 18341610447052168198", "7495541 125 17274817025427963955", "77779 3 18410856563940038116", "90127 26 18334306357101841448", "9709674 26 18412552015329235614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32495, 10, -2 }, { 1162, 10, -2 }, { 169, 10, -2 }, { 59, 10, -2 }, { 26, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { 31, 10, -1 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -2 }, { 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 { 722918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1717, 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, 8, 3, 9, 5, 10, 2, 6, 7, 4 } } } } }, 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 0.3", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.16", "16 -0.15", "17 0.16", "18 0.27", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.71", "4 -0.62", "5 -0.62", "6 0.13", "7 0.46", "8 0.36", "9 0.36" } }, { 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 { "8", "1 1 donor", "1 4 acceptor", "1 5 acceptor", "3 1 2 6 cation", "3 2 3 7 cation", "5 1 2 3 6 7 rings", "6 4 8 10 12 14 15 rings", "6 5 9 11 13 16 17 rings" } } }, count { heavy-atom 17, 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 } } }