PC-Compound ::= { id { id cid 3143083 }, 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, 32, 33, 34, 35, 36, 37 }, element { s, o, o, o, o, o, n, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 16, 8, 12, 17, 34, 17, 19, 22, 18, 16, 18, 33, 9, 13, 14, 10, 23, 24, 11, 15, 12, 25, 26, 27, 28, 29, 30, 31, 32, 16, 17, 19, 20, 21, 35, 22, 36, 37 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -3114, 10, -4 }, { -42796, 10, -4 }, { 7946, 10, -4 }, { -14124, 10, -4 }, { 41731, 10, -4 }, { 23961, 10, -4 }, { 1627, 10, -3 }, { -44999, 10, -4 }, { -33759, 10, -4 }, { -2036, 10, -3 }, { -19265, 10, -4 }, { -30817, 10, -4 }, { -46201, 10, -4 }, { -58403, 10, -4 }, { -7584, 10, -4 }, { 2683, 10, -4 }, { -5252, 10, -4 }, { 25945, 10, -4 }, { 40057, 10, -4 }, { 5132, 10, -3 }, { 61555, 10, -4 }, { 55207, 10, -4 }, { -35208, 10, -4 }, { -34231, 10, -4 }, { -32169, 10, -4 }, { -29471, 10, -4 }, { -36767, 10, -4 }, { -53579, 10, -4 }, { -49239, 10, -4 }, { -58198, 10, -4 }, { -60882, 10, -4 }, { -66528, 10, -4 }, { 19593, 10, -4 }, { 901, 10, -3 }, { 52494, 10, -4 }, { 72222, 10, -4 }, { 58666, 10, -4 } }, y { { 17115, 10, -4 }, { 14012, 10, -4 }, { -26081, 10, -4 }, { -31057, 10, -4 }, { -829, 10, -3 }, { 21649, 10, -4 }, { -628, 10, -4 }, { 1566, 10, -4 }, { -8508, 10, -4 }, { -1925, 10, -4 }, { 11811, 10, -4 }, { 21202, 10, -4 }, { 3807, 10, -4 }, { -3832, 10, -4 }, { -8216, 10, -4 }, { 988, 10, -4 }, { -22437, 10, -4 }, { 955, 10, -3 }, { 4904, 10, -4 }, { 12033, 10, -4 }, { 2269, 10, -4 }, { -9931, 10, -4 }, { -12258, 10, -4 }, { -17086, 10, -4 }, { 26043, 10, -4 }, { 29026, 10, -4 }, { 7104, 10, -4 }, { 11614, 10, -4 }, { -5372, 10, -4 }, { -502, 10, -3 }, { -13501, 10, -4 }, { 32, 10, -2 }, { -10234, 10, -4 }, { -35832, 10, -4 }, { 22772, 10, -4 }, { 3916, 10, -4 }, { -20164, 10, -4 } }, z { { -1429, 10, -4 }, { -5338, 10, -4 }, { -438, 10, -4 }, { -928, 10, -4 }, { 512, 10, -4 }, { -158, 10, -4 }, { -652, 10, -4 }, { 1658, 10, -4 }, { -1894, 10, -4 }, { -1507, 10, -4 }, { -1778, 10, -4 }, { -1903, 10, -4 }, { 16818, 10, -4 }, { -3519, 10, -4 }, { -1093, 10, -4 }, { -1007, 10, -4 }, { -829, 10, -4 }, { -256, 10, -4 }, { 392, 10, -4 }, { 87, 10, -3 }, { 136, 10, -3 }, { 1117, 10, -4 }, { -12112, 10, -4 }, { 4901, 10, -4 }, { 7824, 10, -4 }, { -944, 10, -3 }, { 21283, 10, -4 }, { 18991, 10, -4 }, { 21965, 10, -4 }, { -14414, 10, -4 }, { 981, 10, -4 }, { -1353, 10, -4 }, { -517, 10, -4 }, { -268, 10, -4 }, { 884, 10, -4 }, { 183, 10, -3 }, { 1307, 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 "002FF5AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 549283, 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 { 55944, 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 { "10 15 18261948652926219472", "10411042 1 17833830847882641103", "10906281 52 18129964354695033996", "11578080 2 16590257585998293303", "12011746 2 18335133203005091877", "12107183 9 17614837414621007112", "12236239 1 17748826311063633156", "12390115 104 18200044931978497505", "12403259 415 18411971464562963848", "12592029 89 18335421227564661002", "12715332 25 18271806856093128015", "12788726 201 17917153797671871768", "12916748 109 18411422795617959564", "13140716 1 18193848265233268465", "13402501 40 18412545392826580206", "13533116 47 17775288223445342054", "13583140 156 16950554502425195363", "13862211 1 18410289207350275118", "14251764 18 18410570691850571016", "14341114 176 18408327691834349800", "14617045 38 18409174303409153238", "14790565 3 18410296882726326064", "14866123 147 18337106873052845939", "15042514 8 18263930015370143475", "15099037 51 18411418423224993412", "15196674 1 18410009927107023476", "15295992 7 17774439507130491680", "17844677 252 18409172095332272124", "1813 80 16877944919543918052", "19141452 34 18411417358305388062", "19489759 90 16877942724604892397", "19591789 44 18338515343521382595", "200 152 18060415815689069853", "20028762 73 18201434826582643879", "20645477 56 18409444817233757004", "21033648 29 18337091419834289744", "21236236 1 18341893060564782719", "21267235 1 18409173215938272069", "21279426 13 18196091045436290806", "21478907 32 17907576187858044103", "21682296 61 18269281153546898446", "21781051 124 18042994084186212979", "21859007 373 17897135010523637284", "22224240 67 18413395341480346011", "23402539 116 18343294885891140765", "23536379 177 15841557353128545292", "23558518 356 17828201331104462834", "23559900 14 18272083959568948768", "3004659 81 18334014961594715118", "335352 9 18410572915789055917", "350125 39 18410011026798551509", "3545911 37 18412826898211141484", "4073 2 18114744962647070514", "4214541 1 18410291428418183268", "474229 33 18410575093691071351", "5104073 3 18339357595567218346", "542803 24 17203611488777817656", "559249 180 18261385599539596162", "59755656 215 18409448046606097799", "6138700 20 18337391531164103990", "7226269 152 17917714586776714632", "9709674 26 18343305877409036822", "9996256 80 18343018908662739111" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42227, 10, -2 }, { 1309, 10, -2 }, { 239, 10, -2 }, { 76, 10, -2 }, { 91, 10, -1 }, { 116, 10, -2 }, { -22, 10, -2 }, { -156, 10, -2 }, { -121, 10, -2 }, { -45, 10, -2 }, { 18, 10, -2 }, { -73, 10, -2 }, { -8, 10, -2 }, { -4, 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 { 910081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 8, 11, 13, 4, 6, 3, 12, 9, 5, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.46", "15 -0.09", "16 0.1", "17 0.81", "18 0.71", "19 0.05", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.01", "3 -0.65", "33 0.37", "34 0.5", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.28", "6 -0.57", "7 -0.49", "8 0.28", "9 0.18" } }, { 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 { 48, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 3 4 17 anion", "3 8 13 14 hydrophobe", "5 1 10 11 15 16 rings", "5 5 19 20 21 22 rings", "6 2 8 9 10 11 12 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 4 } }