PC-Compounds ::= { { id { id cid 748350 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 6, 7, 11, 11, 14, 24, 14, 18, 6, 8, 9, 10, 8, 11, 19, 12, 20, 13, 21, 13, 22, 23, 15, 16, 25, 17, 26, 18, 27, 28 }, order { single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { 12661, 10, -4 }, { -10035, 10, -4 }, { -14054, 10, -4 }, { -3386, 10, -3 }, { 30806, 10, -4 }, { 26285, 10, -4 }, { 8431, 10, -4 }, { 19138, 10, -4 }, { 44668, 10, -4 }, { 34659, 10, -4 }, { -5598, 10, -4 }, { 53345, 10, -4 }, { 48405, 10, -4 }, { -282, 10, -2 }, { -35045, 10, -4 }, { -48936, 10, -4 }, { -55296, 10, -4 }, { -47376, 10, -4 }, { 18666, 10, -4 }, { 48654, 10, -4 }, { 30753, 10, -4 }, { 64086, 10, -4 }, { 55374, 10, -4 }, { -9508, 10, -4 }, { -30862, 10, -4 }, { -54811, 10, -4 }, { -66112, 10, -4 }, { -51849, 10, -4 } }, y { { -6274, 10, -4 }, { 20783, 10, -4 }, { -2332, 10, -4 }, { -15255, 10, -4 }, { 7185, 10, -4 }, { -5971, 10, -4 }, { 6637, 10, -4 }, { 15274, 10, -4 }, { 9523, 10, -4 }, { -17112, 10, -4 }, { 9023, 10, -4 }, { -1485, 10, -4 }, { -14555, 10, -4 }, { -3067, 10, -4 }, { 8889, 10, -4 }, { 8278, 10, -4 }, { -4087, 10, -4 }, { -15453, 10, -4 }, { 26077, 10, -4 }, { 19623, 10, -4 }, { -27218, 10, -4 }, { 185, 10, -4 }, { -22899, 10, -4 }, { -11437, 10, -4 }, { 18804, 10, -4 }, { 17411, 10, -4 }, { -4804, 10, -4 }, { -25339, 10, -4 } }, z { { 78, 10, -4 }, { 25, 10, -4 }, { 235, 10, -4 }, { 163, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { 118, 10, -4 }, { 69, 10, -4 }, { -75, 10, -4 }, { -59, 10, -4 }, { 202, 10, -4 }, { -133, 10, -4 }, { -129, 10, -4 }, { 92, 10, -4 }, { -122, 10, -4 }, { -271, 10, -4 }, { -204, 10, -4 }, { 12, 10, -4 }, { 87, 10, -4 }, { -82, 10, -4 }, { -52, 10, -4 }, { -187, 10, -4 }, { -177, 10, -4 }, { 346, 10, -4 }, { -189, 10, -4 }, { -441, 10, -4 }, { -318, 10, -4 }, { 72, 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 "000B6B3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 447394, 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 { 35624, 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 { "10835480 77 18410565202149955725", "10968037 39 18408606971755373917", "11806522 49 18408041806126374380", "12107183 9 17691972561629148795", "12236239 1 18060702792471128145", "12516196 113 18131630101593786625", "12596602 18 16486971838385510467", "12916748 109 8862945000087877045", "13167823 11 18411417323666133143", "13288520 33 18411702071502641613", "13685833 64 18335425690399535227", "14251731 8 18408321060473098397", "14251764 18 18273219703630088769", "14252887 29 17489596640879228782", "14341114 176 18411706486602453737", "15188451 53 15410314664326904405", "15196674 1 18410856564024603043", "15242433 33 18410012143341939711", "15352361 1 18410856559798149057", "15788980 27 18186804681728464849", "17834072 33 18411982485448395804", "17834072 8 18260259734129583637", "17844677 252 18411143532317668057", "1813 80 17385724698807510341", "18186145 218 17313379058751254089", "19141452 34 18412263952336390335", "200 152 18272931617881207401", "20261772 1 17917988399589661454", "20374829 77 18335136483985585571", "20645477 70 18411420575230812878", "21250096 35 18343864420082193585", "21267235 1 18410864256252994927", "221490 88 18190749819442759019", "22485316 2 18411136939410389251", "23402539 116 18335134289120186325", "23557571 272 17603298228818217108", "23559900 14 18411693318222642673", "239999 70 18272375261430735350", "26918003 58 18343018887103149281", "2871803 45 18260265222723462194", "3004659 81 18260548901187181122", "3268164 11 16298376938415860149", "335352 9 18410855443961493653", "33824 294 18409165498525957290", "3545911 37 18410856568593786001", "4047638 21 9583518724691403468", "4073 2 18041284364820940578", "42 15 18411983559306231869", "4214541 1 18410573964188609893", "465052 167 18272656765797029334", "4921388 177 16371017355447923275", "5104073 3 18413388722039035440", "5283173 99 18188483567344399293", "542803 24 17240485805579336901", "559249 180 18337387141681017331", "57483677 66 18411698794326712543", "7495541 125 17988638623154950400", "77779 3 18410012152216684853", "9709674 26 18190183562744672211", "9971528 1 18040715891787632732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34873, 10, -2 }, { 1323, 10, -2 }, { 176, 10, -2 }, { 6, 10, -1 }, { 458, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 371, 10, -2 }, { -11, 10, -2 }, { -17, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { 2, 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 { 774685, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1856, 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, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.28", "10 -0.15", "11 0.71", "12 -0.15", "13 -0.15", "14 0.43", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.55", "4 -0.62", "6 0.14", "7 0.05", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "5 1 5 6 7 8 rings", "6 4 14 15 16 17 18 rings", "6 5 6 9 10 12 13 rings" } } }, count { heavy-atom 18, 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 3 } } }