PC-Compounds ::= { { id { id cid 25237301 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18 }, aid2 { 7, 13, 12, 4, 12, 24, 10, 16, 18, 7, 8, 11, 12, 13, 19, 10, 14, 16, 15, 20, 21, 22, 23, 17, 25, 26, 27, 28, 29, 18, 30, 31 }, order { single, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 10, rtop 15, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { 33378, 10, -4 }, { 1532, 10, -3 }, { 6688, 10, -4 }, { -6056, 10, -4 }, { -53003, 10, -4 }, { 42293, 10, -4 }, { 30696, 10, -4 }, { 53531, 10, -4 }, { -29649, 10, -4 }, { -15644, 10, -4 }, { 43138, 10, -4 }, { 16912, 10, -4 }, { 50094, 10, -4 }, { -32666, 10, -4 }, { -13558, 10, -4 }, { -40085, 10, -4 }, { -4584, 10, -3 }, { -55551, 10, -4 }, { 63651, 10, -4 }, { 41427, 10, -4 }, { 35715, 10, -4 }, { 53001, 10, -4 }, { 56599, 10, -4 }, { 8471, 10, -4 }, { -24929, 10, -4 }, { -22659, 10, -4 }, { -6232, 10, -4 }, { -9918, 10, -4 }, { -38531, 10, -4 }, { -48428, 10, -4 }, { -65976, 10, -4 } }, y { { 16563, 10, -4 }, { -17096, 10, -4 }, { 3269, 10, -4 }, { -1099, 10, -4 }, { 6884, 10, -4 }, { -69, 10, -2 }, { -197, 10, -4 }, { 1838, 10, -4 }, { 2204, 10, -4 }, { 7184, 10, -4 }, { -21483, 10, -4 }, { -5504, 10, -4 }, { 14886, 10, -4 }, { -1117, 10, -3 }, { 21586, 10, -4 }, { 10749, 10, -4 }, { -15526, 10, -4 }, { -6188, 10, -4 }, { -122, 10, -3 }, { -27117, 10, -4 }, { -24593, 10, -4 }, { -24302, 10, -4 }, { 23515, 10, -4 }, { 12794, 10, -4 }, { -18345, 10, -4 }, { 26218, 10, -4 }, { 22033, 10, -4 }, { 27395, 10, -4 }, { 21251, 10, -4 }, { -259, 10, -2 }, { -9078, 10, -4 } }, z { { 3728, 10, -4 }, { 683, 10, -3 }, { -17, 10, -4 }, { 1101, 10, -4 }, { 3201, 10, -4 }, { -1754, 10, -4 }, { 1459, 10, -4 }, { -2358, 10, -4 }, { -944, 10, -4 }, { -183, 10, -3 }, { -431, 10, -3 }, { 3089, 10, -4 }, { 413, 10, -4 }, { -3266, 10, -4 }, { -6086, 10, -4 }, { 2228, 10, -4 }, { -2359, 10, -4 }, { 876, 10, -4 }, { -4699, 10, -4 }, { 4921, 10, -4 }, { -11736, 10, -4 }, { -815, 10, -3 }, { 651, 10, -4 }, { -2972, 10, -4 }, { -586, 10, -3 }, { -9952, 10, -4 }, { -14203, 10, -4 }, { 2435, 10, -4 }, { 4469, 10, -4 }, { -4144, 10, -4 }, { 1705, 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 "0181173500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 472191, 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 { 30452, 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 17967535670639447368", "10595046 47 18342739645404008864", "10968037 39 18335983147142324463", "11287383 113 18412545426927888114", "12107183 9 17694228763689373395", "12236239 1 18273497874927772041", "12730499 353 18341056306714747162", "128620 24 18259702302502294790", "12916754 54 18341052908941922248", "13167823 11 18413387622554046879", "1420 363 18113341924778529291", "14251764 18 18202568389438343251", "14341114 176 18342463625009448800", "14528608 73 18409730694293216956", "15196674 1 18411136930820461167", "15880784 105 18272092707847449675", "17349148 13 16732987509191514196", "17834072 33 18343864432882588855", "17844677 252 18342465815437715992", "1813 80 17458065967024798069", "19489759 90 11097850796332650359", "200 152 18344145895232873673", "20645477 70 18343023247065102294", "21267235 1 18409174337663312051", "221357 26 18412546479559132348", "22950370 63 18343022198602153169", "23402539 116 18186235134647287205", "23557571 272 18335985285382293741", "23559900 14 18412258454203277544", "239999 70 18272656723448898974", "2871803 45 18260261936688306858", "300161 21 18259977163730470831", "3004659 81 18411421679311675454", "3268164 11 17167854240897098405", "34797466 226 17417821693817062724", "3545911 37 18411419527411487500", "4073 2 18188214302706256882", "4214541 1 18341050731441190273", "42788 4 18412826897361718041", "4325135 7 18410575110717823612", "4463277 17 18408604756222434869", "4990 188 18273501160952228518", "5104073 3 18411698764119322682", "542803 24 17095526188273145949", "7495541 125 17846211185533011312", "77779 3 18413671296537883472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35347, 10, -2 }, { 1405, 10, -2 }, { 199, 10, -2 }, { 7, 10, -1 }, { 317, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { 136, 10, -2 }, { -16, 10, -2 }, { -92, 10, -2 }, { -15, 10, -2 }, { -6, 10, -2 }, { -1, 10, -2 }, { 17, 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 { 735366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2028, 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, 48, 24, 39, 19, 15, 51, 25, 2, 38, 23, 41, 52, 16, 47, 20, 30, 11, 22, 42, 29, 37, 12, 18, 49, 6, 17, 50, 33, 27, 43, 40, 5, 21, 46, 44, 26, 4, 35, 31, 13, 9, 45, 28, 8, 36, 34, 32, 10, 7, 3, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 0.3", "11 0.18", "12 0.71", "13 -0.11", "14 -0.15", "15 0.06", "16 0.16", "17 -0.15", "18 0.16", "19 0.15", "2 -0.57", "23 0.15", "24 0.37", "25 0.15", "29 0.15", "3 -0.37", "30 0.15", "31 0.15", "4 -0.51", "5 -0.62", "6 -0.18", "7 -0.05", "8 -0.15", "9 0.09" } }, { 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 1 6 7 8 13 rings", "6 5 9 14 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }