PC-Compound ::= { id { id cid 9206 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 4, 5, 7, 5, 6, 4, 13, 6, 8, 9, 10, 14, 11, 15, 12, 16, 11, 17, 18, 13, 19, 20 }, order { single, single, single, double, single, single, double, double, single, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { -6646, 10, -4 }, { -59, 10, -4 }, { 15164, 10, -4 }, { 7094, 10, -4 }, { -10501, 10, -4 }, { 1092, 10, -3 }, { -15699, 10, -4 }, { -24502, 10, -4 }, { 24628, 10, -4 }, { -28861, 10, -4 }, { -33287, 10, -4 }, { 33457, 10, -4 }, { 28293, 10, -4 }, { -11762, 10, -4 }, { -27926, 10, -4 }, { 2828, 10, -3 }, { -36287, 10, -4 }, { -4397, 10, -3 }, { 44178, 10, -4 }, { 35061, 10, -4 } }, y { { 4184, 10, -4 }, { -17272, 10, -4 }, { 15094, 10, -4 }, { 4321, 10, -4 }, { -9222, 10, -4 }, { -9031, 10, -4 }, { 14776, 10, -4 }, { -11934, 10, -4 }, { -1193, 10, -3 }, { 12119, 10, -4 }, { -1728, 10, -4 }, { -1142, 10, -4 }, { 11766, 10, -4 }, { 24866, 10, -4 }, { -22222, 10, -4 }, { -22141, 10, -4 }, { 20004, 10, -4 }, { -3605, 10, -4 }, { -2802, 10, -4 }, { 20271, 10, -4 } }, z { { 3, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { 6, 10, -4 }, { -6, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -9, 10, -4 }, { -6, 10, -4 }, { -7, 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 "000023F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 295961, 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 { 25612, 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 { "10608611 8 18410852161604282696", "10967382 1 18410575071820465991", "11132069 177 18411975858208376096", "11471102 20 18410851036654751445", "12032990 46 18410863156720385070", "12491281 212 18339655450858378289", "13380535 76 18410572881361063599", "14144814 61 18410011026671398920", "14325111 11 18410855460138912672", "15442244 35 18194964041606938122", "15536298 74 18343301462034534282", "15775835 57 18409736148722464629", "16945 1 18339079418455659018", "17844478 74 18187656820646674929", "18186145 218 18271812284926658196", "193761 8 17185876640856825127", "19973954 147 18410577288013086693", "200 152 18131057243556729085", "20201158 50 18412544288561263439", "20871998 184 18201162177768831967", "21267235 1 18410583880756484387", "21501502 16 18410573985151464143", "2334 1 18410574010931830405", "23402539 116 18342726442684993399", "23402655 69 18269541768389432413", "23463225 33 18335417929029419890", "23552423 10 18261393381366254111", "23559900 14 18270965631953154126", "2748010 2 18410575084668379821", "5084963 1 18273214196537815211", "5104073 3 18410575084663079921", "528886 8 18411131424677669098", "53812653 166 18342451547904271656", "57096353 35 18338797947731536391", "63268167 104 18339646646159506208", "6333449 129 18411697690635954191", "7364860 26 18269835316060477062", "8809292 202 18260555536442447731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25259, 10, -2 }, { 532, 10, -2 }, { 173, 10, -2 }, { 6, 10, -1 }, { 8, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { 54, 10, -2 }, { 0, 10, 0 }, { -7, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 572045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 0.33", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.16", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "3 -0.57", "4 0.11", "5 0.14", "6 0.23", "7 -0.18", "8 -0.11", "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 { 0, 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 { "5", "1 3 acceptor", "3 1 2 5 cation", "5 1 2 4 5 6 rings", "6 1 5 7 8 10 11 rings", "6 3 4 6 9 12 13 rings" } } }, count { heavy-atom 13, 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 } }