
============ PROCESS INFORMATION =============
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|                     Main reference                                |
| "AceDRG: a stereochemical description generator for ligands"      |
| Fei Long, Robert A. Nicholls, Paul Emsley, Saulius Grazulis,      |
| Andrius Merkys, Antanas Vaitkusb and Garib N. Murshudov,(2017)    |
| Acta Crystallogr. D73, 112-122                                    |
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| ACEDRG version:     300                                           |
| ACEDRG database:  12                                              |
| RDKit version:  2023.03.3                                         |
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| Your job is  generating the dictionary (cif) and coord(pdb) files |
| for your ligand and/or monomer                                    |
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Input file: CLA_tmpIn.cif
Output dictionary file: Test_CLA_p_tmp.cif
workMode :  11
Number of atoms in the cif file  136
atom serial number (mol format)   16 , its new id  NB
Charge  -1
atom serial number (mol format)   32 , its new id  ND
Charge  -1
A molecule with residue name CLA is generated
atom idx  0
atom element  C
atom val  4
atom charge  0
atom idx  1
atom element  C
atom val  4
atom charge  0
atom idx  2
atom element  C
atom val  4
atom charge  0
atom idx  3
atom element  C
atom val  4
atom charge  0
atom idx  4
atom element  N
atom val  3
atom charge  0
atom idx  5
atom element  C
atom val  4
atom charge  0
atom idx  6
atom element  C
atom val  4
atom charge  0
atom idx  7
atom element  C
atom val  4
atom charge  0
atom idx  8
atom element  C
atom val  4
atom charge  0
atom idx  9
atom element  C
atom val  4
atom charge  0
atom idx  10
atom element  C
atom val  4
atom charge  0
atom idx  11
atom element  C
atom val  4
atom charge  0
atom idx  12
atom element  C
atom val  4
atom charge  0
atom idx  13
atom element  O
atom val  2
atom charge  0
atom idx  14
atom element  O
atom val  2
atom charge  0
atom idx  15
atom element  N
atom val  2
atom charge  -1
atom idx  16
atom element  C
atom val  4
atom charge  0
atom idx  17
atom element  C
atom val  4
atom charge  0
atom idx  18
atom element  C
atom val  4
atom charge  0
atom idx  19
atom element  C
atom val  4
atom charge  0
atom idx  20
atom element  C
atom val  4
atom charge  0
atom idx  21
atom element  C
atom val  4
atom charge  0
atom idx  22
atom element  C
atom val  4
atom charge  0
atom idx  23
atom element  N
atom val  3
atom charge  0
atom idx  24
atom element  C
atom val  4
atom charge  0
atom idx  25
atom element  C
atom val  4
atom charge  0
atom idx  26
atom element  C
atom val  4
atom charge  0
atom idx  27
atom element  C
atom val  4
atom charge  0
atom idx  28
atom element  C
atom val  4
atom charge  0
atom idx  29
atom element  C
atom val  4
atom charge  0
atom idx  30
atom element  C
atom val  4
atom charge  0
atom idx  31
atom element  N
atom val  2
atom charge  -1
atom idx  32
atom element  C
atom val  4
atom charge  0
atom idx  33
atom element  C
atom val  4
atom charge  0
atom idx  34
atom element  C
atom val  4
atom charge  0
atom idx  35
atom element  C
atom val  4
atom charge  0
atom idx  36
atom element  C
atom val  4
atom charge  0
atom idx  37
atom element  C
atom val  4
atom charge  0
atom idx  38
atom element  O
atom val  2
atom charge  0
atom idx  39
atom element  C
atom val  4
atom charge  0
atom idx  40
atom element  C
atom val  4
atom charge  0
atom idx  41
atom element  O
atom val  2
atom charge  0
atom idx  42
atom element  O
atom val  2
atom charge  0
atom idx  43
atom element  C
atom val  4
atom charge  0
atom idx  44
atom element  C
atom val  4
atom charge  0
atom idx  45
atom element  C
atom val  4
atom charge  0
atom idx  46
atom element  C
atom val  4
atom charge  0
atom idx  47
atom element  C
atom val  4
atom charge  0
atom idx  48
atom element  C
atom val  4
atom charge  0
atom idx  49
atom element  C
atom val  4
atom charge  0
atom idx  50
atom element  C
atom val  4
atom charge  0
atom idx  51
atom element  C
atom val  4
atom charge  0
atom idx  52
atom element  C
atom val  4
atom charge  0
atom idx  53
atom element  C
atom val  4
atom charge  0
atom idx  54
atom element  C
atom val  4
atom charge  0
atom idx  55
atom element  C
atom val  4
atom charge  0
atom idx  56
atom element  C
atom val  4
atom charge  0
atom idx  57
atom element  C
atom val  4
atom charge  0
atom idx  58
atom element  C
atom val  4
atom charge  0
atom idx  59
atom element  C
atom val  4
atom charge  0
atom idx  60
atom element  C
atom val  4
atom charge  0
atom idx  61
atom element  C
atom val  4
atom charge  0
atom idx  62
atom element  C
atom val  4
atom charge  0
atom idx  63
atom element  C
atom val  4
atom charge  0
Here  {'NB': -1.0, 'ND': -1.0}
Is the molecule contains peptides ? False 
Total number of H atoms is  72
The system contains atoms of the following elements
C	N	O	H	
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| Generate the dictionary file using the internal database        |
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| Generate the dictionary file using the internal database        |
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| Geometrical Optimization                                        |
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Number of atoms in molecule 1 is 136 
Number of final output conformers for molecule 1 is 1 
Number of intial conformers for the molecule   21
Servalcat is running
Out cif name  Test_CLA_p_tmp.cif
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|               Finished                                            |
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=========END OF PROCESS INFORMATION
 ==========
