PC-Compounds ::= { { id { id cid 23354059 }, 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 }, element { f, f, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 17, 13, 8, 8, 9, 13, 23, 10, 11, 12, 10, 14, 12, 13, 15, 16, 17, 24, 18, 19, 17, 20, 25, 21, 26, 22, 27, 22, 28, 29 }, order { single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, double, 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 }, conformers { { x { { 43691, 10, -4 }, { 49501, 10, -4 }, { -1984, 10, -3 }, { 16641, 10, -4 }, { 16232, 10, -4 }, { 2785, 10, -4 }, { -3291, 10, -4 }, { 17614, 10, -4 }, { 1318, 10, -3 }, { 9993, 10, -4 }, { -13002, 10, -4 }, { 20387, 10, -4 }, { -10447, 10, -4 }, { 26459, 10, -4 }, { -26933, 10, -4 }, { 33699, 10, -4 }, { 36728, 10, -4 }, { -35469, 10, -4 }, { -31518, 10, -4 }, { -48591, 10, -4 }, { -4464, 10, -3 }, { -53176, 10, -4 }, { 5122, 10, -4 }, { 28898, 10, -4 }, { -32013, 10, -4 }, { -24978, 10, -4 }, { -55235, 10, -4 }, { -48213, 10, -4 }, { -63392, 10, -4 } }, y { { 1302, 10, -3 }, { -13543, 10, -4 }, { -27851, 10, -4 }, { 28576, 10, -4 }, { 27808, 10, -4 }, { -23917, 10, -4 }, { 3426, 10, -4 }, { 2227, 10, -3 }, { -14605, 10, -4 }, { -1034, 10, -4 }, { -5181, 10, -4 }, { 831, 10, -3 }, { -20132, 10, -4 }, { -18919, 10, -4 }, { -181, 10, -4 }, { 409, 10, -3 }, { -9513, 10, -4 }, { -421, 10, -3 }, { 856, 10, -3 }, { 504, 10, -4 }, { 13276, 10, -4 }, { 9248, 10, -4 }, { -33789, 10, -4 }, { -29501, 10, -4 }, { -10972, 10, -4 }, { 11755, 10, -4 }, { -2622, 10, -4 }, { 20078, 10, -4 }, { 1292, 10, -3 } }, z { { 1024, 10, -4 }, { 161, 10, -4 }, { -2844, 10, -4 }, { -9937, 10, -4 }, { 11998, 10, -4 }, { -1184, 10, -4 }, { -66, 10, -4 }, { 846, 10, -4 }, { -534, 10, -4 }, { -115, 10, -4 }, { -498, 10, -4 }, { 408, 10, -4 }, { -1539, 10, -4 }, { -441, 10, -4 }, { -58, 10, -4 }, { 502, 10, -4 }, { 83, 10, -4 }, { 10211, 10, -4 }, { -9915, 10, -4 }, { 10625, 10, -4 }, { -9499, 10, -4 }, { 771, 10, -4 }, { -1697, 10, -4 }, { -794, 10, -4 }, { 17987, 10, -4 }, { -17986, 10, -4 }, { 18628, 10, -4 }, { -17175, 10, -4 }, { 1096, 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 "01645ACB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 668219, 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 { 45785, 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 { "10366900 7 17530686502763738083", "10411042 1 17618785752134246719", "10967382 1 18411135792923425942", "11471102 20 18412261714072775599", "11578080 2 17129848672105688995", "12236239 1 17489867103754977505", "12403259 415 18260546693589912989", "12507557 5 18410857638161897379", "12788726 201 17846230920692205928", "13134695 92 18131061619833595472", "13140716 1 18339641264581367098", "13402501 40 18188203187884873709", "13583140 156 17023445526429971347", "14178342 30 17905878537408655048", "14341114 176 18334585628929290153", "14790565 3 18339089185406995172", "15081414 286 18341619209239301416", "15099037 51 18411419479581492838", "15196674 1 18411136960938356526", "1601671 61 18410574011586081596", "17349148 13 17704076179017441635", "18186145 218 18272655644984332727", "192875 21 17918276432986707905", "21033648 29 18261659416442509549", "21033650 10 15768679532074771017", "21267235 1 18339651031738112870", "21501502 16 18195809789128748734", "21709351 56 18410568479647053855", "22289505 5 18265889168606667861", "23184049 59 18411139121285437175", "23227448 37 18411698824702967223", "23402539 116 18060130994922156319", "23558518 356 17974280229482970378", "23559900 14 18202562900174895730", "335352 9 18411418384839644750", "34934 24 18411130343010892938", "350125 39 18267307714969202555", "3524813 1 18187639155293465805", "474 4 18271807887386536315", "5104073 3 18410570734178168314", "5895379 119 15195025828657155913", "602551 16 16371020640876157267", "7164475 11 17983564492841245999", "7495541 125 17967823746801309723", "7832392 63 18411976996717860654", "9971528 1 17917429783447853054", "9981440 41 17338409608308611832", "9999458 23 18113903766372022743" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40565, 10, -2 }, { 97, 10, -1 }, { 274, 10, -2 }, { 88, 10, -2 }, { 477, 10, -2 }, { 4, 10, -1 }, { -6, 10, -2 }, { 181, 10, -2 }, { -62, 10, -2 }, { -168, 10, -2 }, { 16, 10, -2 }, { 69, 10, -2 }, { 29, 10, -2 }, { 53, 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 { 904044, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2154, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 0.18", "11 0.36", "12 0.13", "13 0.63", "14 -0.15", "15 0.09", "16 0.19", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.55", "7 -0.63", "8 0.91", "9 0.12" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "6 15 18 19 20 21 22 rings", "6 6 7 9 10 11 13 rings", "6 9 10 12 14 16 17 rings" } } }, count { heavy-atom 22, 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 2 } } }