corina 3.20 0026 11.05.2005 joha 19. 10. 2005 17:35 meatpuppet. Input file type MDL SDFile Output file type MDL SDFile Writing compact SDFiles INFORMATION corina(): Annual license expires on October 30, 2005 Options: Writing added hydrogen atoms Generating multiple ring conformations Generating a maximum of 15 ring conformations Generating ring conformations simultaneously Inverting flippy ring nitrogen atoms Applying an energy window of 30.0 kJ/mol Setting RMS for similar conformations set to 0.30 A Adding conformer count to names Generating stereo isomers Processing a maximum number of 5 stereo centers Generating a maximum of 13 stereo isomers Preserving pre-defined configurations Adding isomer counts to compound names Removing 2D records from the output Writing failed/erroneous molecules to na_lp_corina_error.sdf Standard values, version 3.3 February, 2005 Ring templates, version 3.0 March, 2001 Torsion angle library, version December, 1999 (1088 entries, all rights CCDC, Cambridge, UK) *** RECORD no.: 1 read *********************** Name 5G3G_2 1 isomer(s) generated isomer 1: 82 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 170 ms *** RECORD no.: 2 read *********************** Name 5T3T_2 1 isomer(s) generated isomer 1: 80 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 180 ms *** RECORD no.: 3 read *********************** Name 5T3T_4 1 isomer(s) generated isomer 1: 80 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 150 ms *** RECORD no.: 4 read *********************** Name 5C3C_2 1 isomer(s) generated isomer 1: 76 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 5 read *********************** Name 5C3C_4 1 isomer(s) generated isomer 1: 76 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 180 ms *** RECORD no.: 6 read *********************** Name 5C3G_2 1 isomer(s) generated isomer 1: 79 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 7 read *********************** Name 5A3A_2 1 isomer(s) generated isomer 1: 80 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 150 ms *** RECORD no.: 8 read *********************** Name 5A3A_4 1 isomer(s) generated isomer 1: 80 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 9 read *********************** Name 5T3G_2 1 isomer(s) generated isomer 1: 81 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 190 ms *** RECORD no.: 10 read *********************** Name 5G3C_2 1 isomer(s) generated isomer 1: 79 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 11 read *********************** Name 5G3C_4 1 isomer(s) generated isomer 1: 79 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 200 ms *** RECORD no.: 12 read *********************** Name 5T3C_2 1 isomer(s) generated isomer 1: 78 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 140 ms *** RECORD no.: 13 read *********************** Name 5T3C_4 1 isomer(s) generated isomer 1: 78 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 180 ms *** RECORD no.: 14 read *********************** Name 5A3C_2 1 isomer(s) generated isomer 1: 78 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 220 ms *** RECORD no.: 15 read *********************** Name 5A3C_4 1 isomer(s) generated isomer 1: 78 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 16 read *********************** Name 5T3A_2 1 isomer(s) generated isomer 1: 80 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 190 ms *** RECORD no.: 17 read *********************** Name 5T3A_4 1 isomer(s) generated isomer 1: 80 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 18 read *********************** Name 5A3T_2 1 isomer(s) generated isomer 1: 80 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 170 ms *** RECORD no.: 19 read *********************** Name 5A3T_4 1 isomer(s) generated isomer 1: 80 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 140 ms *** RECORD no.: 20 read *********************** Name 5G3G_4 1 isomer(s) generated isomer 1: 82 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 21 read *********************** Name 5C3T_2 1 isomer(s) generated isomer 1: 78 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 22 read *********************** Name 5C3T_4 1 isomer(s) generated isomer 1: 78 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 190 ms *** RECORD no.: 23 read *********************** Name 5G3T_2 1 isomer(s) generated isomer 1: 81 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 24 read *********************** Name 5G3T_4 1 isomer(s) generated isomer 1: 81 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 180 ms *** RECORD no.: 25 read *********************** Name 5A3G_2 1 isomer(s) generated isomer 1: 81 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 160 ms *** RECORD no.: 26 read *********************** Name 5A3G_4 1 isomer(s) generated isomer 1: 81 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 27 read *********************** Name 5G3A_2 1 isomer(s) generated isomer 1: 81 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 140 ms *** RECORD no.: 28 read *********************** Name 5G3A_4 1 isomer(s) generated isomer 1: 81 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 190 ms *** RECORD no.: 29 read *********************** Name 5T3G_4 1 isomer(s) generated isomer 1: 81 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 30 read *********************** Name 5C3G_4 1 isomer(s) generated isomer 1: 79 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 190 ms *** RECORD no.: 31 read *********************** Name 5C3A_2 1 isomer(s) generated isomer 1: 78 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 180 ms *** RECORD no.: 32 read *********************** Name 5C3A_4 1 isomer(s) generated isomer 1: 78 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 120 ms 32 record(s) read, 32 converted Totally elapsed time: 5 s INFORMATION corina: Statistics over conformer generation 8 : 32