PC-Compound ::= { id { id cid 7677 }, 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 { o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9 }, aid2 { 9, 23, 4, 5, 8, 6, 7, 20, 6, 10, 11, 7, 12, 13, 14, 15, 16, 17, 9, 18, 19, 21, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 22, 23 }, conformers { { x { { 37656, 10, -4 }, { 1119, 10, -4 }, { -26826, 10, -4 }, { -3043, 10, -4 }, { -8373, 10, -4 }, { -17265, 10, -4 }, { -22565, 10, -4 }, { 14659, 10, -4 }, { 24639, 10, -4 }, { -2496, 10, -4 }, { 3248, 10, -4 }, { -5558, 10, -4 }, { -8223, 10, -4 }, { -17562, 10, -4 }, { -20316, 10, -4 }, { -295, 10, -2 }, { -23177, 10, -4 }, { 15356, 10, -4 }, { 17565, 10, -4 }, { -36052, 10, -4 }, { 2461, 10, -3 }, { 22936, 10, -4 }, { 43854, 10, -4 } }, y { { -444, 10, -4 }, { 2794, 10, -4 }, { -3315, 10, -4 }, { -10292, 10, -4 }, { 13232, 10, -4 }, { -13661, 10, -4 }, { 9724, 10, -4 }, { 6075, 10, -4 }, { -4113, 10, -4 }, { -10529, 10, -4 }, { -18375, 10, -4 }, { 22803, 10, -4 }, { 14614, 10, -4 }, { -15003, 10, -4 }, { -23184, 10, -4 }, { 17382, 10, -4 }, { 9807, 10, -4 }, { 6672, 10, -4 }, { 15975, 10, -4 }, { -5584, 10, -4 }, { -4404, 10, -4 }, { -14185, 10, -4 }, { -6997, 10, -4 } }, z { { 1163, 10, -4 }, { -2359, 10, -4 }, { 2312, 10, -4 }, { 2851, 10, -4 }, { 1714, 10, -4 }, { -1697, 10, -4 }, { -2823, 10, -4 }, { 2054, 10, -4 }, { -3215, 10, -4 }, { 13817, 10, -4 }, { -985, 10, -4 }, { -284, 10, -3 }, { 1261, 10, -3 }, { -12586, 10, -4 }, { 2779, 10, -4 }, { 821, 10, -4 }, { -1378, 10, -3 }, { 12998, 10, -4 }, { -1699, 10, -4 }, { -1383, 10, -4 }, { -14163, 10, -4 }, { 645, 10, -4 }, { -2471, 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 "00001DFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 82726, 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 { 30448, 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 { "10857977 72 18341884233979162992", "11062470 55 15913611657216236826", "12932764 1 17676762111292131420", "14325111 11 18409449146386471188", "15310529 11 16443055076123363793", "16714656 1 18409450284499979165", "20201158 50 18202002114336430358", "20871998 184 18201442535800766647", "21040471 1 18337386020467647721", "23235685 24 18339356366784818013", "23552423 10 18188208830986038334", "29004967 10 16773803597054509748", "369184 2 14620795981050989382", "5084963 1 18410013251517387561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16938, 10, -2 }, { 455, 10, -2 }, { 135, 10, -2 }, { 64, 10, -2 }, { 357, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { 19, 10, -2 }, { 9, 10, -2 }, { -75, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 320284, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1053, 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, 6, 5, 3, 7, 4, 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 { "11", "1 -0.68", "2 -0.81", "20 0.36", "23 0.4", "3 -0.9", "4 0.27", "5 0.27", "6 0.27", "7 0.27", "8 0.27", "9 0.28" } }, { 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 { 32, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 cation", "1 3 cation", "1 3 donor", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 9, 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 } }