PC-Compound ::= { id { id cid 2319 }, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, element { f, f, f, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 5, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 23, 23, 23, 9, 10, 9, 10, 11, 13, 14, 16, 17, 12, 24, 25, 15, 26, 27, 16, 17, 18, 28, 29, 22, 30, 31, 20, 21, 32, 33, 34, 20, 21, 23, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -42881, 10, -4 }, { -40925, 10, -4 }, { -44792, 10, -4 }, { -208, 10, -3 }, { -2409, 10, -4 }, { 16776, 10, -4 }, { 16549, 10, -4 }, { 18399, 10, -4 }, { 4472, 10, -4 }, { 4242, 10, -4 }, { 28122, 10, -4 }, { 21231, 10, -4 }, { 463, 10, -3 }, { 23175, 10, -4 }, { 3117, 10, -3 }, { -2305, 10, -4 }, { -2418, 10, -4 }, { 37616, 10, -4 }, { -2291, 10, -3 }, { -16004, 10, -4 }, { -16115, 10, -4 }, { 24016, 10, -4 }, { -37559, 10, -4 }, { 34363, 10, -4 }, { 34808, 10, -4 }, { 1485, 10, -3 }, { 149, 10, -2 }, { 17079, 10, -4 }, { 22344, 10, -4 }, { 37905, 10, -4 }, { 37366, 10, -4 }, { 44465, 10, -4 }, { 39041, 10, -4 }, { 40798, 10, -4 }, { -2149, 10, -3 }, { -21781, 10, -4 }, { 17384, 10, -4 }, { 31292, 10, -4 }, { 1802, 10, -3 } }, y { { 11795, 10, -4 }, { -8684, 10, -4 }, { -4614, 10, -4 }, { 35309, 10, -4 }, { -33681, 10, -4 }, { 25552, 10, -4 }, { -22721, 10, -4 }, { 1477, 10, -4 }, { 25134, 10, -4 }, { -23089, 10, -4 }, { -722, 10, -4 }, { -4031, 10, -4 }, { 1029, 10, -4 }, { 4086, 10, -4 }, { -6908, 10, -4 }, { 12664, 10, -4 }, { -11054, 10, -4 }, { 8706, 10, -4 }, { 148, 10, -4 }, { 12225, 10, -4 }, { -11491, 10, -4 }, { -10809, 10, -4 }, { -319, 10, -4 }, { 8128, 10, -4 }, { -901, 10, -3 }, { 426, 10, -3 }, { -12914, 10, -4 }, { 11866, 10, -4 }, { -4833, 10, -4 }, { -15036, 10, -4 }, { 1946, 10, -4 }, { 936, 10, -4 }, { 17753, 10, -4 }, { 11181, 10, -4 }, { 21179, 10, -4 }, { -20749, 10, -4 }, { -2786, 10, -4 }, { -12782, 10, -4 }, { -19855, 10, -4 } }, z { { -614, 10, -3 }, { -13009, 10, -4 }, { 7998, 10, -4 }, { -2744, 10, -4 }, { 10645, 10, -4 }, { 2836, 10, -4 }, { 12194, 10, -4 }, { 784, 10, -3 }, { 507, 10, -4 }, { 9865, 10, -4 }, { -2594, 10, -4 }, { -15805, 10, -4 }, { 5222, 10, -4 }, { 21432, 10, -4 }, { -27086, 10, -4 }, { 1599, 10, -4 }, { 62, 10, -2 }, { 21096, 10, -4 }, { 11, 10, -4 }, { -994, 10, -4 }, { 3608, 10, -4 }, { -39929, 10, -4 }, { -2749, 10, -4 }, { -4264, 10, -4 }, { 26, 10, -4 }, { -19083, 10, -4 }, { -14823, 10, -4 }, { 26188, 10, -4 }, { 27722, 10, -4 }, { -24128, 10, -4 }, { -28923, 10, -4 }, { 1756, 10, -3 }, { 15111, 10, -4 }, { 31291, 10, -4 }, { -381, 10, -3 }, { 4307, 10, -4 }, { -43318, 10, -4 }, { -47865, 10, -4 }, { -38498, 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 "0000090F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 919807, 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 { 45834, 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 { "10906281 52 18269853058702369232", "10967382 1 18335124432228251609", "11578080 2 13467563164878416002", "11640471 11 16806467949033550046", "12553582 1 18334858295091568057", "12596599 1 18060140933967076551", "12617007 42 18270418151496123573", "13140716 1 15956114757194699713", "13149001 5 18047781426347715174", "14115302 16 17530679926799399760", "14289901 80 15841259433233767763", "14790565 3 18334575762962935800", "14863182 85 18260540095961393026", "15664445 248 18340497681055363036", "15848702 105 16807604869420447830", "16945 1 18335133211463079905", "17980427 23 17767378525140835976", "18186145 218 18343588443038135787", "19765921 60 16590019228208692684", "20233049 118 18040431109596192548", "20511035 2 17622707035836867392", "20600515 1 18337379543752320552", "20645476 183 16733274554841314154", "20691752 17 18335991878104163584", "20905425 154 18125428718621473746", "2334 1 17829884696285922931", "23402539 116 18268967908680755528", "23419403 2 17557456389627560746", "23526113 38 18198366068053872766", "23559900 14 18337679711090828188", "2748010 2 17972884945195657763", "2818148 4 17834983891823551835", "298252 57 16807324459822506150", "3060560 45 18336535097320692239", "394222 165 16588322600030819236", "484985 159 15473714428434049334", "5262128 65 18129398110063710637", "633830 44 18412550933524497493", "84936 31 16917345944215687796" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41309, 10, -2 }, { 627, 10, -2 }, { 283, 10, -2 }, { 254, 10, -2 }, { 6, 10, 0 }, { 34, 10, -2 }, { 39, 10, -2 }, { -85, 10, -2 }, { 136, 10, -2 }, { -2, 10, 0 }, { 114, 10, -2 }, { -237, 10, -2 }, { -169, 10, -2 }, { 236, 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 { 85984, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2371, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 5, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "21", "1 -0.34", "10 0.91", "11 0.37", "13 0.1", "14 0.37", "16 0.13", "17 0.13", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "23 1.16", "3 -0.34", "35 0.15", "36 0.15", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.84", "9 0.91" } }, { 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, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 22 hydrophobe", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "6 13 16 17 19 20 21 rings" } } }, count { heavy-atom 23, 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 } }