PC-Compound ::= { id { id cid 40502194 }, 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 }, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 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, 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, 34, 22, 35, 36 }, order { 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 }, conformers { { x { { -3323, 10, -4 }, { -42977, 10, -4 }, { 6648, 10, -4 }, { -1568, 10, -3 }, { 42378, 10, -4 }, { 24434, 10, -4 }, { 16198, 10, -4 }, { -45077, 10, -4 }, { -33751, 10, -4 }, { -20407, 10, -4 }, { -19429, 10, -4 }, { -31061, 10, -4 }, { -46302, 10, -4 }, { -58432, 10, -4 }, { -7578, 10, -4 }, { 261, 10, -3 }, { -5338, 10, -4 }, { 26282, 10, -4 }, { 40312, 10, -4 }, { 52295, 10, -4 }, { 62371, 10, -4 }, { 55827, 10, -4 }, { -35189, 10, -4 }, { -34308, 10, -4 }, { -32456, 10, -4 }, { -29779, 10, -4 }, { -53736, 10, -4 }, { -36895, 10, -4 }, { -49279, 10, -4 }, { -66617, 10, -4 }, { -60832, 10, -4 }, { -58213, 10, -4 }, { 19402, 10, -4 }, { 53655, 10, -4 }, { 73064, 10, -4 }, { 5912, 10, -3 } }, y { { 17446, 10, -4 }, { 14009, 10, -4 }, { -26951, 10, -4 }, { -30267, 10, -4 }, { -8517, 10, -4 }, { 21907, 10, -4 }, { -18, 10, -3 }, { 154, 10, -3 }, { -8436, 10, -4 }, { -1739, 10, -4 }, { 12005, 10, -4 }, { 21298, 10, -4 }, { 3763, 10, -4 }, { -3968, 10, -4 }, { -7922, 10, -4 }, { 1369, 10, -4 }, { -23056, 10, -4 }, { 9784, 10, -4 }, { 4914, 10, -4 }, { 11652, 10, -4 }, { 1723, 10, -4 }, { -10375, 10, -4 }, { -12251, 10, -4 }, { -16894, 10, -4 }, { 26123, 10, -4 }, { 29138, 10, -4 }, { 11517, 10, -4 }, { 7127, 10, -4 }, { -5438, 10, -4 }, { 2994, 10, -4 }, { -1366, 10, -3 }, { -5149, 10, -4 }, { -9835, 10, -4 }, { 22374, 10, -4 }, { 3198, 10, -4 }, { -20661, 10, -4 } }, z { { -1404, 10, -4 }, { -5325, 10, -4 }, { -464, 10, -4 }, { -996, 10, -4 }, { 511, 10, -4 }, { -157, 10, -4 }, { -625, 10, -4 }, { 1663, 10, -4 }, { -189, 10, -3 }, { -1495, 10, -4 }, { -1759, 10, -4 }, { -1883, 10, -4 }, { 16823, 10, -4 }, { -3522, 10, -4 }, { -1082, 10, -4 }, { -989, 10, -4 }, { -824, 10, -4 }, { -236, 10, -4 }, { 385, 10, -4 }, { 869, 10, -4 }, { 1319, 10, -4 }, { 1081, 10, -4 }, { -12083, 10, -4 }, { 5031, 10, -4 }, { 7846, 10, -4 }, { -9415, 10, -4 }, { 18996, 10, -4 }, { 21295, 10, -4 }, { 21965, 10, -4 }, { -1353, 10, -4 }, { 972, 10, -4 }, { -14417, 10, -4 }, { -489, 10, -4 }, { 891, 10, -4 }, { 1762, 10, -4 }, { 1248, 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 "026A03B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 502497, 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 { 55945, 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 18262230127908198376", "10411042 1 17906171012166707215", "10906281 52 18130245829682300652", "11578080 2 16590257586008868807", "12107183 9 17615684038632397392", "12236239 1 17749107786050893332", "12390115 104 18200326406965757673", "12403259 415 18340758295412963456", "12592029 89 18335421223264425450", "12715332 25 18271806856093128007", "12788726 201 17988928812931736256", "13140716 1 18193848265270172249", "13402501 40 18412545392868836702", "13533116 47 17775005648957003630", "13583140 156 16950555601968484657", "13862211 1 18410290311167413207", "14341114 176 18408890646156636888", "14617045 38 18409174303409159710", "14790565 3 18410296878447150568", "14866123 147 18337388348124495627", "15042514 8 18263930011085719187", "15099037 51 18411418418930026116", "15183329 4 18411982455869018766", "15196674 1 18409446951420741195", "15295992 7 17774720982101927576", "17844677 252 18408890624650541772", "1813 80 16950283992864105924", "19141452 34 18411417358315924566", "19489759 90 16950281793593170205", "19591789 44 18338515343537187363", "200 152 18060415815657427829", "20028762 73 18201716301564616279", "20645477 56 18409444817223226980", "21033648 29 18337372890526582616", "21236236 1 18341893056253991183", "21267235 1 18408891740977411645", "21279426 13 18196091045431035550", "21478907 32 17907576183563076799", "21682296 61 18269281153541604198", "21781051 124 18042994084207305499", "21859007 373 17897136110045814564", "22224240 67 18413395341475045283", "23402539 116 18343013410914449597", "23536379 177 15841557353133813548", "23559900 14 18272083963821724552", "3004659 81 18334296436571425782", "335352 9 18410572911557431125", "350125 39 18410011031040738829", "3545911 37 18412545423234430852", "3680242 22 18337108952481174938", "4073 2 18114744966926220026", "4214541 1 18410572903400168676", "474229 33 18410575093685777119", "5104073 3 18339357595556655842", "542803 24 17131835369732437632", "559249 180 18261385603813444946", "59755656 215 18409729521577533702", "6138700 20 18337390431615526958", "7226269 152 17917714582455367080", "9709674 26 18343587348096041934", "9996256 80 18342737433686021959" } }, { 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 }, { 1331, 10, -2 }, { 241, 10, -2 }, { 76, 10, -2 }, { 102, 10, -1 }, { 117, 10, -2 }, { -22, 10, -2 }, { -138, 10, -2 }, { -122, 10, -2 }, { -48, 10, -2 }, { 18, 10, -2 }, { -73, 10, -2 }, { -8, 10, -2 }, { -5, 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 { 903946, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2359, 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, 9, 12, 3, 4, 7, 8, 6, 2, 14, 11, 10, 13, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "24", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.46", "15 -0.23", "16 0.1", "17 1.03", "18 0.71", "19 0.05", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.01", "3 -0.9", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.9", "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 } }