PC-Compounds ::= { { id { id cid 7476 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 4, 11, 9, 5, 6, 9, 7, 8, 7, 12, 8, 13, 14, 15, 10, 16, 17, 18, 19, 20, 21 }, order { single, single, double, double, single, single, double, single, single, single, double, single, single, single, 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, 21 }, conformers { { x { { 30687, 10, -4 }, { -30156, 10, -4 }, { -10524, 10, -4 }, { 17175, 10, -4 }, { -504, 10, -3 }, { -216, 10, -3 }, { 8809, 10, -4 }, { 1169, 10, -3 }, { -24964, 10, -4 }, { -34167, 10, -4 }, { 38651, 10, -4 }, { -11178, 10, -4 }, { -6206, 10, -4 }, { 1303, 10, -3 }, { 176, 10, -2 }, { -3256, 10, -3 }, { -32561, 10, -4 }, { -44575, 10, -4 }, { 37087, 10, -4 }, { 37094, 10, -4 }, { 49136, 10, -4 } }, y { { 4616, 10, -4 }, { -13405, 10, -4 }, { -331, 10, -4 }, { 2993, 10, -4 }, { 12494, 10, -4 }, { -11494, 10, -4 }, { 14155, 10, -4 }, { -9833, 10, -4 }, { -2066, 10, -4 }, { 10092, 10, -4 }, { -7222, 10, -4 }, { 21446, 10, -4 }, { -21583, 10, -4 }, { 24169, 10, -4 }, { -18928, 10, -4 }, { 16048, 10, -4 }, { 16053, 10, -4 }, { 6701, 10, -4 }, { -13126, 10, -4 }, { -13118, 10, -4 }, { -4065, 10, -4 } }, z { { -8, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -9028, 10, -4 }, { 9016, 10, -4 }, { -3, 10, -4 }, { -9095, 10, -4 }, { 9094, 10, -4 }, { -1, 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 "00001D3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 375883, 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 { 15223, 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 { "10130415 120 18334009489062562208", "10219947 1 18343866623479440182", "11062470 55 17603587408781308508", "11132069 177 18411976945030241840", "11401426 45 18340760481671973668", "12032990 46 18411143545291915926", "12932764 1 16877931754830864597", "13380535 76 18339642248577354967", "14325111 11 18410855490266915808", "16945 1 18410573955107915493", "193761 8 17545884188363017986", "20201158 50 18410855434511507751", "21040471 1 18266458904539591361", "23235685 24 18410288094990662144", "23402539 116 18272078384263184926", "23402655 69 18196919004037342621", "23463225 33 18335983082364419494", "23552423 10 18260830444482331517", "23559900 14 18342177757304307966", "2748010 2 18194400223801032597", "5084963 1 18270683185432515625", "528886 8 18411412891291272489", "53655031 270 18337954476442470736", "53812653 166 18341889675613140705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 565, 10, -2 }, { 145, 10, -2 }, { 6, 10, -1 }, { 98, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -54, 10, -2 }, { 0, 10, 0 }, { -32, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 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 { 443242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1238, 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, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.36", "10 0.06", "11 0.28", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "2 -0.57", "3 0.09", "4 0.08", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.42" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 1 acceptor", "1 2 acceptor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 11, 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 2 } } }