concatenated remark line

[gkxiao]

Issue summary

In the PDBQT output file of gnina, the remark lines of the minimized affinity, CNN score and CNN affinity are concatenated into single one. Here is an example:

MODEL 1
REMARK minimizedAffinity -7.52151775REMARK CNNscore 0.23817569REMARK CNNaffinity 6.08101082REMARK SMILES Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
REMARK SMILES IDX 6 1 7 2 8 3 5 5 24 6 2 7 23 8 3 9 1 10 4 11 25 12 30 13
REMARK SMILES IDX 29 14 37 15 28 16 26 17 27 18 31 20 33 21 32 22 34 23 35 24
...

What I expected to see look like:

MODEL 1
REMARK minimizedAffinity -7.52151775
REMARK CNNscore 0.23817569
REMARK CNNaffinity 6.08101082
REMARK SMILES Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
REMARK SMILES IDX 6 1 7 2 8 3 5 5 24 6 2 7 23 8 3 9 1 10 4 11 25 12 30 13
REMARK SMILES IDX 29 14 37 15 28 16 26 17 27 18 31 20 33 21 32 22 34 23 35 24
...

### Steps to reproduce

./gnina --config dock.conf --ligand ex1.pdbqt -o ex1_gnina_out.pdbqt

Your system configuration

Operating system: Ubuntu 22.04.1 LTS Compiler: gcc version 11.2.0 (Ubuntu 11.2.0-19ubuntu1) CUDA version (if applicable): V11.5.119 CUDNN version (if applicable): Python version: Python 3.6.6