PC-Compounds ::= { { id { id cid 440259 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11 }, aid2 { 10, 19, 10, 11, 12, 20, 12, 9, 11, 16, 8, 17, 18, 9, 10, 13, 14, 15, 12 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 10, below 13, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 14314, 10, -4 }, { 31678, 10, -4 }, { -16693, 10, -4 }, { -36746, 10, -4 }, { -25377, 10, -4 }, { -396, 10, -3 }, { 30055, 10, -4 }, { 17917, 10, -4 }, { 7938, 10, -4 }, { 22212, 10, -4 }, { -15102, 10, -4 }, { -26236, 10, -4 }, { 13615, 10, -4 }, { 12282, 10, -4 }, { 5108, 10, -4 }, { -4054, 10, -4 }, { 36246, 10, -4 }, { 27681, 10, -4 }, { 17143, 10, -4 }, { -44162, 10, -4 } }, y { { 15508, 10, -4 }, { 12342, 10, -4 }, { -15999, 10, -4 }, { 272, 10, -4 }, { 14877, 10, -4 }, { -1987, 10, -4 }, { -14728, 10, -4 }, { -6766, 10, -4 }, { -10034, 10, -4 }, { 7808, 10, -4 }, { -5765, 10, -4 }, { 4472, 10, -4 }, { -9057, 10, -4 }, { -8005, 10, -4 }, { -20619, 10, -4 }, { 6924, 10, -4 }, { -13273, 10, -4 }, { -24642, 10, -4 }, { 24901, 10, -4 }, { 669, 10, -3 } }, z { { -1042, 10, -3 }, { 3833, 10, -4 }, { -6083, 10, -4 }, { -6222, 10, -4 }, { 7193, 10, -4 }, { 7621, 10, -4 }, { -863, 10, -4 }, { -2542, 10, -4 }, { 8577, 10, -4 }, { -2463, 10, -4 }, { 386, 10, -4 }, { 982, 10, -4 }, { -12366, 10, -4 }, { 18437, 10, -4 }, { 8217, 10, -4 }, { 12502, 10, -4 }, { -8832, 10, -4 }, { -902, 10, -4 }, { -10377, 10, -4 }, { -6057, 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 "0006B7C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9128, 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 { 50873, 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 { "10857977 72 14562825343374208891", "12162725 195 18342738494363219097", "12897270 3 18130790130412624722", "12932764 1 17988089996701098682", "13618510 140 18188218700789678004", "14325111 11 18412827967114458465", "14390081 3 18410576201497098289", "14897335 6 18411412942630504298", "15775835 57 18412833494516186089", "18186145 218 18260833665718470011", "19973954 147 18261684773501540034", "20653085 51 18339935813670544427", "20711983 171 17988929925043279085", "230 275 18186522115835465800", "23552423 10 18410852153146333931", "305870 269 18040707074240658626", "3248919 1 18334292101847014019", "63268167 104 18260831496601859776", "9939556 21 18413670201416499902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20765, 10, -2 }, { 549, 10, -2 }, { 16, 10, -1 }, { 86, 10, -2 }, { 137, 10, -2 }, { 11, 10, -2 }, { -2, 10, -2 }, { 93, 10, -2 }, { 43, 10, -2 }, { -58, 10, -2 }, { 1, 10, -1 }, { 6, 10, -2 }, { 5, 10, -2 }, { -39, 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 { 405261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1233, 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, 19, 4, 20, 8, 17, 12, 14, 16, 18, 11, 2, 7, 9, 6, 21, 10, 13, 15, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.66", "11 0.63", "12 0.72", "16 0.37", "17 0.36", "18 0.36", "19 0.5", "2 -0.57", "20 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.73", "7 -0.99", "8 0.33", "9 0.3" } }, { 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 { 5, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "3 1 2 10 anion", "3 4 5 12 anion" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }