PC-Compound ::= { id { id cid 5353431 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13 }, aid2 { 2, 3, 5, 12, 14, 7, 8, 9, 10, 11, 9, 15, 10, 16, 17, 18, 20, 21, 22, 13, 19, 14, 23 }, order { double, double, single, single, triple, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 19, right 13, rtop 23, rbottom 14, 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 }, conformers { { x { { 8311, 10, -4 }, { 10184, 10, -4 }, { 9965, 10, -4 }, { 48706, 10, -4 }, { -7622, 10, -4 }, { -33087, 10, -4 }, { -13992, 10, -4 }, { -13984, 10, -4 }, { -26724, 10, -4 }, { -26717, 10, -4 }, { -46706, 10, -4 }, { 1868, 10, -3 }, { 31865, 10, -4 }, { 4112, 10, -3 }, { -9203, 10, -4 }, { -9186, 10, -4 }, { -31588, 10, -4 }, { -31575, 10, -4 }, { 14427, 10, -4 }, { -48206, 10, -4 }, { -48197, 10, -4 }, { -54326, 10, -4 }, { 3592, 10, -3 } }, y { { 11898, 10, -4 }, { 19045, 10, -4 }, { 19098, 10, -4 }, { -19358, 10, -4 }, { 4763, 10, -4 }, { -6631, 10, -4 }, { 1921, 10, -4 }, { 1907, 10, -4 }, { -3776, 10, -4 }, { -3789, 10, -4 }, { -12711, 10, -4 }, { -1988, 10, -4 }, { 201, 10, -4 }, { -10578, 10, -4 }, { 4001, 10, -4 }, { 3982, 10, -4 }, { -5939, 10, -4 }, { -5961, 10, -4 }, { -11965, 10, -4 }, { -19045, 10, -4 }, { -19062, 10, -4 }, { -4855, 10, -4 }, { 10269, 10, -4 } }, z { { -7, 10, -4 }, { -12577, 10, -4 }, { 12561, 10, -4 }, { 26, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { 12076, 10, -4 }, { -12084, 10, -4 }, { 12075, 10, -4 }, { -12085, 10, -4 }, { -5, 10, -4 }, { 6, 10, -4 }, { 6, 10, -4 }, { 18, 10, -4 }, { 21603, 10, -4 }, { -21607, 10, -4 }, { 2155, 10, -3 }, { -21561, 10, -4 }, { 13, 10, -4 }, { -8814, 10, -4 }, { 8793, 10, -4 }, { 6, 10, -4 }, { 1, 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 "0051AFD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 184856, 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 { 20315, 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 { "10465860 71 16515405174740612820", "11127187 94 17095528378643254330", "11132069 177 14261635045003490345", "11543360 7 15647348437293831934", "12186901 62 15936403429944256607", "122479 349 10015280448313226318", "12251169 10 15697997444405458258", "12633257 1 15123502627440741570", "12892183 10 15841274744686975158", "13581323 91 16128661868154727105", "13690532 89 18411419522594534115", "15375462 189 18131628993724202674", "17862501 102 17632576076230137303", "1813 80 18270134435020926412", "18186145 218 15430329026868292516", "193927 3 18339092505643334462", "19784866 240 18411987966059059983", "200 152 18410571777570143411", "20112054 13 10807927176632687594", "20361792 2 18411979157007127012", "20374829 77 18041272188815418290", "20645464 45 13183025133366457647", "20645477 70 18114460170779441062", "20671657 53 18186526488317947164", "20871999 31 16732984193487278886", "21119208 17 14851607678373396146", "22094290 60 16660362562853399023", "22713019 99 17967249819143932923", "22926399 37 11025796496461194687", "231179 274 9799699194453879338", "23403322 49 18114460050889868810", "23557571 272 17168415052078599868", "23559900 14 16226050016143837836", "25 1 8430314632479207694", "27216 239 11599423815689274950", "2748010 2 15649033039484051329", "3286 77 18341894142769297525", "4072396 5 16845584123517232687", "42 15 17846502547419104371", "83771 10 18411700967738224986", "90316 7 16917075429562909592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27524, 10, -2 }, { 824, 10, -2 }, { 161, 10, -2 }, { 121, 10, -2 }, { 353, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -641, 10, -2 }, { 0, 10, 0 }, { 141, 10, -2 }, { 0, 10, 0 }, { -68, 10, -2 }, { 3, 10, -1 }, { -1, 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 { 55624, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1593, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "20", "1 1.33", "10 -0.15", "11 0.14", "12 -0.17", "13 -0.09", "14 0.49", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.65", "23 0.15", "3 -0.65", "4 -0.56", "5 -0.01", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 1 } }