$mol = bless( { 'atoms' => [ bless( { 'Z' => 17, 'attr' => { 'int/ang_ref' => '0', 'int/ang_val' => '0.000000', 'int/dih_ref' => '0', 'int/dih_val' => '0.000000', 'int/len_ref' => '0', 'int/len_val' => '0.000000', 'mop/ang_opt' => '0', 'mop/dih_opt' => '0', 'mop/len_opt' => '0' }, 'bonds' => [], 'coords' => bless( [ [ [ 0, 0, 0 ] ], 1, 3 ], 'Math::VectorReal' ), 'id' => 'a1', 'symbol' => 'Cl' }, 'Chemistry::Atom' ), bless( { 'Z' => 6, 'attr' => { 'int/ang_ref' => '0', 'int/ang_val' => '0.000000', 'int/dih_ref' => '0', 'int/dih_val' => '0.000000', 'int/len_ref' => '1', 'int/len_val' => '1.745132', 'mop/ang_opt' => '0', 'mop/dih_opt' => '0', 'mop/len_opt' => '1' }, 'bonds' => [], 'coords' => bless( [ [ [ '1.745132', '7.83504796828713e-11', '7.83504796828713e-11' ] ], 1, 3 ], 'Math::VectorReal' ), 'id' => 'a2', 'symbol' => 'C' }, 'Chemistry::Atom' ), bless( { 'Z' => 6, 'attr' => { 'int/ang_ref' => '1', 'int/ang_val' => '110.676605', 'int/dih_ref' => '0', 'int/dih_val' => '0.000000', 'int/len_ref' => '2', 'int/len_val' => '1.496414', 'mop/ang_opt' => '1', 'mop/dih_opt' => '0', 'mop/len_opt' => '1' }, 'bonds' => [], 'coords' => bless( [ [ [ '2.27350508992109', '1.40002740596841', '1.64929090281127e-10' ] ], 1, 3 ], 'Math::VectorReal' ), 'id' => 'a3', 'symbol' => 'C' }, 'Chemistry::Atom' ), bless( { 'Z' => 8, 'attr' => { 'int/ang_ref' => '2', 'int/ang_val' => '128.812332', 'int/dih_ref' => '1', 'int/dih_val' => '274.372818', 'int/len_ref' => '3', 'int/len_val' => '1.232010', 'mop/ang_opt' => '1', 'mop/dih_opt' => '1', 'mop/len_opt' => '1' }, 'bonds' => [], 'coords' => bless( [ [ [ '2.47767896543912', '2.14832286559991', '-0.957191503010286' ] ], 1, 3 ], 'Math::VectorReal' ), 'id' => 'a4', 'symbol' => 'O' }, 'Chemistry::Atom' ), bless( { 'Z' => 8, 'attr' => { 'int/ang_ref' => '2', 'int/ang_val' => '113.799469', 'int/dih_ref' => '1', 'int/dih_val' => '95.780884', 'int/len_ref' => '3', 'int/len_val' => '1.361328', 'mop/ang_opt' => '1', 'mop/dih_opt' => '1', 'mop/len_opt' => '1' }, 'bonds' => [], 'coords' => bless( [ [ [ '2.58485298180787', '1.86969046130798', '1.23923082138056' ] ], 1, 3 ], 'Math::VectorReal' ), 'id' => 'a5', 'symbol' => 'O' }, 'Chemistry::Atom' ), bless( { 'Z' => 1, 'attr' => { 'int/ang_ref' => '1', 'int/ang_val' => '107.751312', 'int/dih_ref' => '3', 'int/dih_val' => '240.589508', 'int/len_ref' => '2', 'int/len_val' => '1.118149', 'mop/ang_opt' => '1', 'mop/dih_opt' => '1', 'mop/len_opt' => '1' }, 'bonds' => [], 'coords' => bless( [ [ [ '2.08604009632647', '-0.522939478797596', '-0.927670823809637' ] ], 1, 3 ], 'Math::VectorReal' ), 'id' => 'a6', 'symbol' => 'H' }, 'Chemistry::Atom' ), bless( { 'Z' => 1, 'attr' => { 'int/ang_ref' => '1', 'int/ang_val' => '107.630661', 'int/dih_ref' => '3', 'int/dih_val' => '121.033127', 'int/len_ref' => '2', 'int/len_val' => '1.117828', 'mop/ang_opt' => '1', 'mop/dih_opt' => '1', 'mop/len_opt' => '1' }, 'bonds' => [], 'coords' => bless( [ [ [ '2.08369967023363', '-0.549209364578788', '0.912841960129198' ] ], 1, 3 ], 'Math::VectorReal' ), 'id' => 'a7', 'symbol' => 'H' }, 'Chemistry::Atom' ), bless( { 'Z' => 1, 'attr' => { 'int/ang_ref' => '3', 'int/ang_val' => '109.714905', 'int/dih_ref' => '2', 'int/dih_val' => '180.548538', 'int/len_ref' => '5', 'int/len_val' => '0.972015', 'mop/ang_opt' => '1', 'mop/dih_opt' => '1', 'mop/len_opt' => '1' }, 'bonds' => [], 'coords' => bless( [ [ [ '2.9125020131235', '2.78228973713215', '1.17124674774476' ] ], 1, 3 ], 'Math::VectorReal' ), 'id' => 'a8', 'symbol' => 'H' }, 'Chemistry::Atom' ) ], 'attr' => { 'keys_line' => 'MNDOD NOLOG PRECISE ', 'text_line' => 'line 2 CH2ClCOOH' }, 'bonds' => [], 'byId' => { 'a1' => {}, 'a2' => {}, 'a3' => {}, 'a4' => {}, 'a5' => {}, 'a6' => {}, 'a7' => {}, 'a8' => {} }, 'id' => 'mol1', 'name' => '' }, 'Chemistry::Mol' ); $mol->{'byId'}{'a1'} = $mol->{'atoms'}[0]; $mol->{'byId'}{'a2'} = $mol->{'atoms'}[1]; $mol->{'byId'}{'a3'} = $mol->{'atoms'}[2]; $mol->{'byId'}{'a4'} = $mol->{'atoms'}[3]; $mol->{'byId'}{'a5'} = $mol->{'atoms'}[4]; $mol->{'byId'}{'a6'} = $mol->{'atoms'}[5]; $mol->{'byId'}{'a7'} = $mol->{'atoms'}[6]; $mol->{'byId'}{'a8'} = $mol->{'atoms'}[7];