PC-Compounds ::= { { id { id cid 53860027 }, 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 { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 14, 15 }, aid2 { 10, 29, 5, 5, 12, 27, 28, 13, 7, 8, 16, 17, 9, 18, 19, 10, 11, 14, 20, 21, 12, 13, 22, 15, 15, 23, 24, 25, 26 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 12583, 10, -4 }, { -2593, 10, -3 }, { -39825, 10, -4 }, { -12935, 10, -4 }, { -28411, 10, -4 }, { 18788, 10, -4 }, { 28348, 10, -4 }, { 505, 10, -3 }, { 42142, 10, -4 }, { 2531, 10, -4 }, { -5204, 10, -4 }, { -10239, 10, -4 }, { -17976, 10, -4 }, { 51572, 10, -4 }, { -20493, 10, -4 }, { 22749, 10, -4 }, { 18129, 10, -4 }, { 29374, 10, -4 }, { 24206, 10, -4 }, { 46464, 10, -4 }, { 4122, 10, -3 }, { -3025, 10, -4 }, { 47687, 10, -4 }, { 61375, 10, -4 }, { 52966, 10, -4 }, { -30373, 10, -4 }, { -2229, 10, -3 }, { -5604, 10, -4 }, { 895, 10, -3 } }, y { { -23054, 10, -4 }, { 26484, 10, -4 }, { 10561, 10, -4 }, { -31538, 10, -4 }, { 14432, 10, -4 }, { 4147, 10, -4 }, { 494, 10, -3 }, { -444, 10, -4 }, { 9944, 10, -4 }, { -13894, 10, -4 }, { 894, 10, -3 }, { -17959, 10, -4 }, { 4875, 10, -4 }, { 11139, 10, -4 }, { -8574, 10, -4 }, { -2668, 10, -4 }, { 1396, 10, -3 }, { -4881, 10, -4 }, { 11697, 10, -4 }, { 3077, 10, -4 }, { 1974, 10, -3 }, { 19382, 10, -4 }, { 18204, 10, -4 }, { 14722, 10, -4 }, { 1447, 10, -4 }, { -11969, 10, -4 }, { -34195, 10, -4 }, { -38441, 10, -4 }, { -32036, 10, -4 } }, z { { -3505, 10, -4 }, { -1305, 10, -4 }, { 4635, 10, -4 }, { 4283, 10, -4 }, { 1148, 10, -4 }, { -9252, 10, -4 }, { 267, 10, -3 }, { -5084, 10, -4 }, { -1614, 10, -4 }, { -2374, 10, -4 }, { -3927, 10, -4 }, { 1491, 10, -4 }, { -64, 10, -4 }, { 10251, 10, -4 }, { 2647, 10, -4 }, { -16889, 10, -4 }, { -14126, 10, -4 }, { 7441, 10, -4 }, { 10265, 10, -4 }, { -8985, 10, -4 }, { -6449, 10, -4 }, { -6049, 10, -4 }, { 17656, 10, -4 }, { 6955, 10, -4 }, { 15145, 10, -4 }, { 5685, 10, -4 }, { 7092, 10, -4 }, { 4892, 10, -4 }, { -3251, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0335D6BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 447086, 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 { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11132069 177 18408044022065963060", "11357001 24 18189619525779468235", "11680986 33 18263940859666765058", "122479 349 18272930561752041956", "12251169 10 18187365449960150460", "12500047 106 18411694405207655296", "13140716 1 17977395154746243179", "13296909 8 18338514274000608060", "13380535 76 18410857650683062087", "14178000 22 18336538344020497525", "14178342 30 18261392291046252906", "14420673 8 18263919944294547858", "14897335 6 18411418384375193495", "15042514 8 18263370363672069715", "15219456 202 18201449073115258174", "16945 1 18264506129129054927", "1741750 31 18342178864683307344", "19422 9 17896034520233082408", "20510252 161 18342746246705374664", "20645477 56 18411704304965081520", "20871998 184 18126574641676789846", "212916 134 18270945904640641816", "21524375 3 18341892969895098733", "21650355 55 17977380860952916962", "23402539 116 18268984457459045303", "23500284 214 18272938219267202880", "23557571 272 18128555918869864140", "23559900 14 18270977790973667700", "23598291 2 17750520757619705748", "257057 1 17474950307988590855", "2748010 2 18191044325756739447", "305870 269 18263081011487376505", "3071541 12 17907583519065738887", "3071541 236 18261111919512062539", "5104073 3 18119541946879368521", "53812653 166 18343023280701920185", "5706482 22 18409443708673083306", "58807428 26 18260548887875161274", "6992083 37 17895193354666404364", "7097593 13 18114448012549679888", "7364860 26 18053386491818535295", "81228 2 18194417799192602547", "84936 182 17983855579775358456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28112, 10, -2 }, { 713, 10, -2 }, { 264, 10, -2 }, { 8, 10, -1 }, { 866, 10, -2 }, { 119, 10, -2 }, { 0, 10, 0 }, { -464, 10, -2 }, { -221, 10, -2 }, { -247, 10, -2 }, { -18, 10, -2 }, { 46, 10, -2 }, { -4, 10, -2 }, { 32, 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 { 576859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1629, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 2, 11, 8, 3, 9, 6, 7, 5, 4 } } } } }, 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 -0.53", "10 0.08", "11 -0.15", "12 0.1", "13 0.13", "15 -0.15", "2 -0.52", "22 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.45", "3 -0.52", "4 -0.9", "5 0.91", "6 0.14", "8 -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 { 4, 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 { "8", "1 1 donor", "1 14 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 8 10 11 12 13 15 rings" } } }, count { heavy-atom 15, 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 } } }