$mol = bless( {
'atoms' => [
bless( {
'Z' => 6,
'attr' => {
'pdb/residue' => {},
'pdb/residue_name' => 'MOL1',
'pdb/serial_number' => 1
},
'bonds' => [],
'coords' => bless( [
[
[
' 0.000',
' 0.000',
' 0.000'
]
],
1,
3
], 'Math::VectorReal' ),
'id' => 'a1',
'name' => 'C1',
'parent' => {},
'symbol' => 'C'
}, 'Chemistry::Atom' ),
bless( {
'Z' => 6,
'attr' => {
'pdb/residue' => {},
'pdb/residue_name' => 'MOL1',
'pdb/serial_number' => 2
},
'bonds' => [],
'coords' => bless( [
[
[
' 1.391',
' 0.000',
' 0.000'
]
],
1,
3
], 'Math::VectorReal' ),
'id' => 'a2',
'name' => 'C2',
'parent' => {},
'symbol' => 'C'
}, 'Chemistry::Atom' ),
bless( {
'Z' => 8,
'attr' => {
'pdb/residue' => {},
'pdb/residue_name' => 'MOL1',
'pdb/serial_number' => 3
},
'bonds' => [],
'coords' => bless( [
[
[
' 1.930',
' 0.936',
' 0.000'
]
],
1,
3
], 'Math::VectorReal' ),
'id' => 'a3',
'name' => 'O1',
'parent' => {},
'symbol' => 'O'
}, 'Chemistry::Atom' ),
bless( {
'Z' => 1,
'attr' => {
'pdb/residue' => {},
'pdb/residue_name' => 'MOL1',
'pdb/serial_number' => 4
},
'bonds' => [],
'coords' => bless( [
[
[
' 1.478',
' 1.916',
' 0.000'
]
],
1,
3
], 'Math::VectorReal' ),
'id' => 'a4',
'name' => 'H',
'parent' => {},
'symbol' => 'H'
}, 'Chemistry::Atom' ),
bless( {
'Z' => 1,
'attr' => {
'pdb/residue' => {},
'pdb/residue_name' => 'MOL1',
'pdb/serial_number' => 5
},
'bonds' => [],
'coords' => bless( [
[
[
' 1.702',
' -0.539',
' 0.882'
]
],
1,
3
], 'Math::VectorReal' ),
'id' => 'a5',
'name' => 'H',
'parent' => {},
'symbol' => 'H'
}, 'Chemistry::Atom' ),
bless( {
'Z' => 1,
'attr' => {
'pdb/residue' => {},
'pdb/residue_name' => 'MOL1',
'pdb/serial_number' => 6
},
'bonds' => [],
'coords' => bless( [
[
[
' 1.701',
' -0.539',
' -0.882'
]
],
1,
3
], 'Math::VectorReal' ),
'id' => 'a6',
'name' => 'H',
'parent' => {},
'symbol' => 'H'
}, 'Chemistry::Atom' ),
bless( {
'Z' => 1,
'attr' => {
'pdb/residue' => {},
'pdb/residue_name' => 'MOL1',
'pdb/serial_number' => 7
},
'bonds' => [],
'coords' => bless( [
[
[
' -0.361',
' 0.000',
' -1.018'
]
],
1,
3
], 'Math::VectorReal' ),
'id' => 'a7',
'name' => 'H',
'parent' => {},
'symbol' => 'H'
}, 'Chemistry::Atom' ),
bless( {
'Z' => 1,
'attr' => {
'pdb/residue' => {},
'pdb/residue_name' => 'MOL1',
'pdb/serial_number' => 8
},
'bonds' => [],
'coords' => bless( [
[
[
' -0.360',
' -0.882',
' 0.510'
]
],
1,
3
], 'Math::VectorReal' ),
'id' => 'a8',
'name' => 'H',
'parent' => {},
'symbol' => 'H'
}, 'Chemistry::Atom' ),
bless( {
'Z' => 1,
'attr' => {
'pdb/residue' => {},
'pdb/residue_name' => 'MOL1',
'pdb/serial_number' => 9
},
'bonds' => [],
'coords' => bless( [
[
[
' -0.360',
' 0.882',
' 0.509'
]
],
1,
3
], 'Math::VectorReal' ),
'id' => 'a9',
'name' => 'H',
'parent' => {},
'symbol' => 'H'
}, 'Chemistry::Atom' )
],
'bonds' => [],
'byId' => {
'a1' => {},
'a2' => {},
'a3' => {},
'a4' => {},
'a5' => {},
'a6' => {},
'a7' => {},
'a8' => {},
'a9' => {}
},
'id' => 'mol1',
'name' => ''
}, 'Chemistry::Mol' );
$mol->{'atoms'}[0]{'attr'}{'pdb/residue'} = $mol;
$mol->{'atoms'}[0]{'parent'} = $mol;
$mol->{'atoms'}[1]{'attr'}{'pdb/residue'} = $mol;
$mol->{'atoms'}[1]{'parent'} = $mol;
$mol->{'atoms'}[2]{'attr'}{'pdb/residue'} = $mol;
$mol->{'atoms'}[2]{'parent'} = $mol;
$mol->{'atoms'}[3]{'attr'}{'pdb/residue'} = $mol;
$mol->{'atoms'}[3]{'parent'} = $mol;
$mol->{'atoms'}[4]{'attr'}{'pdb/residue'} = $mol;
$mol->{'atoms'}[4]{'parent'} = $mol;
$mol->{'atoms'}[5]{'attr'}{'pdb/residue'} = $mol;
$mol->{'atoms'}[5]{'parent'} = $mol;
$mol->{'atoms'}[6]{'attr'}{'pdb/residue'} = $mol;
$mol->{'atoms'}[6]{'parent'} = $mol;
$mol->{'atoms'}[7]{'attr'}{'pdb/residue'} = $mol;
$mol->{'atoms'}[7]{'parent'} = $mol;
$mol->{'atoms'}[8]{'attr'}{'pdb/residue'} = $mol;
$mol->{'atoms'}[8]{'parent'} = $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];
$mol->{'byId'}{'a9'} = $mol->{'atoms'}[8];