PC-Compounds ::= { { id { id cid 132441 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16 }, aid2 { 8, 13, 6, 8, 10, 13, 29, 30, 6, 7, 9, 17, 18, 19, 8, 20, 21, 11, 12, 13, 22, 23, 14, 24, 15, 25, 16, 26, 16, 27, 28 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 17, parity any, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 22984, 10, -4 }, { 28701, 10, -4 }, { 17115, 10, -4 }, { 47176, 10, -4 }, { -6066, 10, -4 }, { 5017, 10, -4 }, { -5, 10, -3 }, { 14816, 10, -4 }, { -19829, 10, -4 }, { 30121, 10, -4 }, { -23557, 10, -4 }, { -28684, 10, -4 }, { 35023, 10, -4 }, { -36244, 10, -4 }, { -41373, 10, -4 }, { -45152, 10, -4 }, { -6904, 10, -4 }, { 5211, 10, -4 }, { 4381, 10, -4 }, { -3596, 10, -4 }, { -1924, 10, -4 }, { 37194, 10, -4 }, { 2946, 10, -3 }, { -16881, 10, -4 }, { -26066, 10, -4 }, { -39203, 10, -4 }, { -48325, 10, -4 }, { -55037, 10, -4 }, { 51609, 10, -4 }, { 52158, 10, -4 } }, y { { 24417, 10, -4 }, { -11268, 10, -4 }, { 311, 10, -3 }, { -16331, 10, -4 }, { 59, 10, -2 }, { -4661, 10, -4 }, { 16882, 10, -4 }, { 15766, 10, -4 }, { 1001, 10, -4 }, { -2589, 10, -4 }, { -1212, 10, -3 }, { 9643, 10, -4 }, { -10224, 10, -4 }, { -16637, 10, -4 }, { 5126, 10, -4 }, { -8015, 10, -4 }, { 9992, 10, -4 }, { -10363, 10, -4 }, { -11524, 10, -4 }, { 26838, 10, -4 }, { 15123, 10, -4 }, { 552, 10, -3 }, { -9158, 10, -4 }, { -19008, 10, -4 }, { 19959, 10, -4 }, { -26858, 10, -4 }, { 11846, 10, -4 }, { -11527, 10, -4 }, { -21928, 10, -4 }, { -15439, 10, -4 } }, z { { -2463, 10, -4 }, { -14193, 10, -4 }, { 5597, 10, -4 }, { -1481, 10, -4 }, { 6873, 10, -4 }, { 6908, 10, -4 }, { -2091, 10, -4 }, { 316, 10, -4 }, { 2931, 10, -4 }, { 8369, 10, -4 }, { 5709, 10, -4 }, { -3445, 10, -4 }, { -3718, 10, -4 }, { 2078, 10, -4 }, { -7076, 10, -4 }, { -4313, 10, -4 }, { 17053, 10, -4 }, { 16252, 10, -4 }, { -1607, 10, -4 }, { 732, 10, -4 }, { -12743, 10, -4 }, { 10414, 10, -4 }, { 17094, 10, -4 }, { 10795, 10, -4 }, { -5595, 10, -4 }, { 4257, 10, -4 }, { -12023, 10, -4 }, { -7125, 10, -4 }, { -8689, 10, -4 }, { 7317, 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 "0002055900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 409632, 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 { 25371, 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 { "10465860 71 18261399926938533372", "10751810 167 17821447950224040283", "10922523 26 18412257372156212533", "11543360 7 15140967283168599403", "116883 192 18340488859166091612", "12032990 46 18411138047807402875", "12251169 10 12895060821516567202", "12363563 72 18341622485966688190", "12670546 177 18113908164724242500", "12916754 54 18338801221171978707", "12932764 1 17385712595990576809", "13296908 3 18336826485050026737", "13571099 22 18412261770118529017", "13583140 156 14835549233529157746", "13705890 14 18342174479416209496", "14252887 29 18272085011392422050", "14350558 41 17917715707725852226", "14911166 2 18260264110131552249", "15477762 27 18413108377087024688", "15536298 74 18336823194878562481", "15848700 24 18411130312645110176", "16945 1 18261951834710709689", "17041 50 18333445430664933821", "17834072 8 18335412436188280765", "17870717 6 18338243665244105975", "18186145 218 17895186727679468249", "193927 3 18201450176510532759", "19422 9 18271530883381045161", "19862831 5 17821728325393685163", "1986462 14 18333448733974669927", "200 152 17846774114080258539", "20374829 77 18337668624920699442", "20432913 95 16845571993685791023", "20645477 70 18338513148698265735", "20671657 53 18410577270886062528", "20871999 31 18261681372161683358", "21267235 1 18407763642733167851", "21501925 9 18342171189529335168", "221490 88 18262806296757846866", "22646028 28 18202566189550106099", "231179 274 11746939789219600846", "23402539 116 18336262328548678086", "23403322 49 18340487776913382663", "23557571 272 18198622125910017024", "23559900 14 18411409627079522736", "25 1 11819000681908268126", "2748010 2 18115591589861671137", "2916195 48 11603124793920546606", "29717793 49 18271515477728805253", "4463277 69 17632019645915551054", "5104073 3 18335699498880715777", "5281201 14 18260548965421812797", "58051976 100 18260543429483385003", "6049 1 17677628620954539009", "7364860 26 18270681003763735328", "7808743 9 9438243547648787326", "93112 12 18334009510510933793", "9709674 26 18190460652543910435", "9882013 296 12247674963561916399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30757, 10, -2 }, { 867, 10, -2 }, { 196, 10, -2 }, { 91, 10, -2 }, { 33, 10, -2 }, { 53, 10, -2 }, { 8, 10, -2 }, { -411, 10, -2 }, { 183, 10, -2 }, { -89, 10, -2 }, { 19, 10, -2 }, { -25, 10, -2 }, { -15, 10, -2 }, { 57, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 649781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1733, 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, 5, 13, 27, 8, 26, 23, 21, 2, 25, 28, 6, 17, 24, 20, 12, 22, 16, 18, 10, 7, 4, 19, 3, 11, 29, 14, 15, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 0.36", "11 -0.15", "12 -0.15", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.66", "30 0.37", "4 -0.8", "5 0.14", "6 0.3", "7 0.06", "8 0.57", "9 -0.14" } }, { 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 { 38, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "5 3 5 6 7 8 rings", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }