Open Babel MolReport

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Filename Extensions molreport
Chemical MIME Type
Specification URL http://openbabel.sourceforge.net/wiki/MolReport
Import No
Export Yes
Open Babel Version 2.1 and later

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Additional Comments

Example output:

TITLE: Ethanol.mopout
FORMULA: C2H6O
MASS: 46.0684
ATOM:         1   C TYPE: C3     HYB:  3 CHARGE:  -0.2151
ATOM:         2   C TYPE: C3     HYB:  3 CHARGE:  -0.0192
ATOM:         3   O TYPE: O3     HYB:  3 CHARGE:  -0.3295
ATOM:         4   H TYPE: HC     HYB:  0 CHARGE:   0.0771
ATOM:         5   H TYPE: HC     HYB:  0 CHARGE:   0.0873
ATOM:         6   H TYPE: HC     HYB:  0 CHARGE:   0.0874
ATOM:         7   H TYPE: HC     HYB:  0 CHARGE:   0.0577
ATOM:         8   H TYPE: HC     HYB:  0 CHARGE:   0.0577
ATOM:         9   H TYPE: HC     HYB:  0 CHARGE:   0.1966
BOND:         0 START:         8 END:         2 ORDER:   1
BOND:         1 START:         6 END:         1 ORDER:   1
BOND:         2 START:         1 END:         2 ORDER:   1
BOND:         3 START:         1 END:         4 ORDER:   1
BOND:         4 START:         1 END:         5 ORDER:   1
BOND:         5 START:         2 END:         3 ORDER:   1
BOND:         6 START:         2 END:         7 ORDER:   1
BOND:         7 START:         3 END:         9 ORDER:   1