PC-Compounds ::= { { id { id cid 646999 }, 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, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 3, 7, 7, 10, 10, 16, 18, 6, 7, 8, 9, 11, 13, 19, 14, 20, 12, 21, 22, 23, 15, 16, 14, 24, 25, 17, 26, 27, 18, 28, 29 }, order { single, single, double, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, 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 { { -5662, 10, -4 }, { 1368, 10, -4 }, { 8334, 10, -4 }, { 48891, 10, -4 }, { -22981, 10, -4 }, { -27984, 10, -4 }, { -8834, 10, -4 }, { -31683, 10, -4 }, { -41685, 10, -4 }, { 11738, 10, -4 }, { -1897, 10, -3 }, { 25395, 10, -4 }, { -45384, 10, -4 }, { -50384, 10, -4 }, { 28552, 10, -4 }, { 35825, 10, -4 }, { 4188, 10, -3 }, { 51585, 10, -4 }, { -28083, 10, -4 }, { -45758, 10, -4 }, { -12744, 10, -4 }, { -24705, 10, -4 }, { -12659, 10, -4 }, { -5216, 10, -3 }, { -61051, 10, -4 }, { 20853, 10, -4 }, { 34201, 10, -4 }, { 44588, 10, -4 }, { 62127, 10, -4 } }, y { { -17466, 10, -4 }, { 3188, 10, -4 }, { -17946, 10, -4 }, { -6531, 10, -4 }, { -1873, 10, -4 }, { 10805, 10, -4 }, { -4693, 10, -4 }, { -1208, 10, -3 }, { 13276, 10, -4 }, { -5396, 10, -4 }, { 21991, 10, -4 }, { -1103, 10, -4 }, { -9606, 10, -4 }, { 307, 10, -3 }, { 1204, 10, -3 }, { -9925, 10, -4 }, { 15913, 10, -4 }, { 6335, 10, -4 }, { -22039, 10, -4 }, { 23094, 10, -4 }, { 25265, 10, -4 }, { 30723, 10, -4 }, { 19069, 10, -4 }, { -17544, 10, -4 }, { 4996, 10, -4 }, { 19473, 10, -4 }, { -2035, 10, -3 }, { 26106, 10, -4 }, { 8848, 10, -4 } }, z { { 3603, 10, -4 }, { -1462, 10, -4 }, { 3842, 10, -4 }, { 1371, 10, -4 }, { -414, 10, -4 }, { 2557, 10, -4 }, { 402, 10, -4 }, { -4252, 10, -4 }, { 1691, 10, -4 }, { 762, 10, -4 }, { 6703, 10, -4 }, { -181, 10, -4 }, { -5117, 10, -4 }, { -2146, 10, -4 }, { -3411, 10, -4 }, { 2097, 10, -4 }, { -4252, 10, -4 }, { -1792, 10, -4 }, { -672, 10, -3 }, { 3953, 10, -4 }, { -1684, 10, -4 }, { 10024, 10, -4 }, { 15162, 10, -4 }, { -8125, 10, -4 }, { -2829, 10, -4 }, { -5319, 10, -4 }, { 4666, 10, -4 }, { -6753, 10, -4 }, { -232, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009DF5700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 436551, 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 { 25373, 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 { "10498660 4 18411417285001157341", "12107183 9 17689997834529810522", "12236239 1 18408039606997610919", "12916748 109 18411426106821259114", "13167823 11 18411416202584879318", "13533116 47 16878213165398858499", "13583140 156 16443065044869253649", "13897977 58 18342460339876438541", "14251764 18 18333445448931122730", "14528608 73 18410012169412333148", "15196674 1 18410575088958358028", "17802600 8 18412259532324737560", "17834072 33 18411698807116506654", "18186145 218 18261107457130524566", "200 152 18412822499789934711", "20300324 65 18202001045031920361", "20645477 70 18272092648134970350", "21033648 29 16588289618549763996", "21267235 1 18411145735640860351", "21524375 3 18409167705695827794", "21652331 79 18408604755563253317", "22854114 59 17967813842527584340", "23402539 116 18343014506167929351", "23402655 69 18342455936996708254", "23557571 272 17704360961034619589", "23559900 14 18271523199732272304", "245318 6 17027422618955215196", "34797466 226 17203334463128860300", "351380 180 18413107273106583628", "3545911 37 18409732858845892852", "4214541 1 18411699872184097364", "474 4 17967818279461052532", "4990 188 18059862757298279302", "5104073 3 18409167718395834930", "542803 24 18186239536835778268", "59755656 520 17676204688640282923", "633830 44 18407758123109621718", "69090 78 18410009957467505542", "7495541 125 17346030177339949602", "77779 3 18411982455299222206", "9709674 26 18340776978694702982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 1135, 10, -2 }, { 184, 10, -2 }, { 69, 10, -2 }, { 35, 10, -1 }, { 33, 10, -2 }, { -1, 10, -2 }, { 176, 10, -2 }, { -126, 10, -2 }, { -36, 10, -2 }, { 19, 10, -2 }, { -8, 10, -2 }, { 5, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 774972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1884, 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 { 3, 7, 10, 11, 8, 1, 12, 5, 2, 9, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.02", "10 0.46", "11 0.14", "12 0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.16", "17 -0.15", "18 0.16", "19 0.15", "2 -0.57", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.41", "4 -0.62", "5 0.05", "6 -0.14", "7 0.43", "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 { 2, 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 { "5", "1 4 acceptor", "3 2 3 10 cation", "5 1 2 3 7 10 rings", "6 4 12 15 16 17 18 rings", "6 5 6 8 9 13 14 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 1 } } }