PC-Compound ::= { id { id cid 188984 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { p, o, o, o, o, o, n, n, n, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 2, 3, 4, 7, 18, 19, 12, 20, 12, 10, 13, 10, 11, 10, 16, 17, 12, 14, 15 }, order { single, single, double, single, single, 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 }, conformers { { x { { -23051, 10, -4 }, { -39107, 10, -4 }, { -20049, 10, -4 }, { -1988, 10, -3 }, { 41664, 10, -4 }, { 24142, 10, -4 }, { -16172, 10, -4 }, { 6216, 10, -4 }, { 42, 10, -4 }, { -2532, 10, -4 }, { 2028, 10, -3 }, { 28448, 10, -4 }, { -22088, 10, -4 }, { 225, 10, -2 }, { 23068, 10, -4 }, { -7491, 10, -4 }, { 9479, 10, -4 }, { -45043, 10, -4 }, { -22982, 10, -4 }, { 47275, 10, -4 } }, y { { 4891, 10, -4 }, { 25, 10, -2 }, { 11145, 10, -4 }, { 14853, 10, -4 }, { 2705, 10, -4 }, { 17187, 10, -4 }, { -10181, 10, -4 }, { -3077, 10, -4 }, { -26241, 10, -4 }, { -12697, 10, -4 }, { -6843, 10, -4 }, { 5758, 10, -4 }, { -18459, 10, -4 }, { -12437, 10, -4 }, { -12598, 10, -4 }, { -33033, 10, -4 }, { -29929, 10, -4 }, { 10305, 10, -4 }, { 20313, 10, -4 }, { 10752, 10, -4 } }, z { { 82, 10, -3 }, { -34, 10, -3 }, { -13901, 10, -4 }, { 11687, 10, -4 }, { -745, 10, -4 }, { 283, 10, -4 }, { 998, 10, -4 }, { 522, 10, -4 }, { 188, 10, -4 }, { 553, 10, -4 }, { 44, 10, -4 }, { -111, 10, -4 }, { 1167, 10, -4 }, { -911, 10, -3 }, { 8937, 10, -4 }, { 249, 10, -4 }, { -14, 10, -3 }, { -99, 10, -4 }, { -15792, 10, -4 }, { -852, 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 "0002E23800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -160845, 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 { 50904, 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 { "100427 49 16972518625495091606", "10149128 111 18342744004811729632", "13380535 76 18413390938564321926", "13618510 140 18411420587888536520", "14325111 11 18410575080410491562", "15775835 57 18259703397750701016", "19973954 147 18122909999733797680", "20281407 28 7925914776980148766", "20645477 56 18338799034954464576", "21028194 46 18261112954398499943", "21524375 3 18408040706140389298", "22959321 54 18343020033796523224", "23235685 24 18413666907229071569", "23402539 116 18201992257101493702", "81228 2 17904473361379877114" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20651, 10, -2 }, { 594, 10, -2 }, { 19, 10, -1 }, { 8, 10, -1 }, { 178, 10, -2 }, { 85, 10, -2 }, { 8, 10, -2 }, { -252, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -9, 10, -2 }, { -48, 10, -2 }, { -29, 10, -2 }, { -2, 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 { 382995, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1302, 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, 37, 8, 38, 23, 11, 36, 40, 20, 9, 31, 6, 13, 34, 14, 4, 21, 39, 27, 2, 17, 3, 35, 19, 24, 25, 41, 32, 26, 28, 33, 12, 10, 7, 29, 22, 5, 15, 30, 18, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 1.52", "10 0.55", "11 0.31", "12 0.66", "13 0.4", "16 0.4", "17 0.4", "18 0.5", "19 0.5", "2 -0.77", "20 0.5", "3 -0.77", "4 -0.7", "5 -0.65", "6 -0.57", "7 -0.73", "8 -0.7", "9 -0.85" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "3 5 6 12 anion", "4 1 2 3 4 anion", "4 7 8 9 10 cation" } } }, count { heavy-atom 12, 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 } }