corina 3.20 0003 11.05.2005 joha 20. 12. 2006 10:56 meatpuppet. Input file type MDL SDFile Output file type MDL SDFile Writing compact SDFiles Options: Writing added hydrogen atoms Generating multiple ring conformations Generating a maximum of 10 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 bb9.4_thio_parts_connect_2_ln_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 B198514_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 2 read *********************** Name B198514_2p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 3 read *********************** Name B198514_3p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 4 read *********************** Name B34032_1p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 5 read *********************** Name B40256_1p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 6 read *********************** Name B40256_2p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 7 read *********************** Name B40256_3p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 8 read *********************** Name B143503_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 9 read *********************** Name B14620_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 10 read *********************** Name B14620_2p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 11 read *********************** Name B14620_3p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 12 read *********************** Name B11224_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 13 read *********************** Name B07265_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 14 read *********************** Name B06409_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 15 read *********************** Name B06409_2p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 16 read *********************** Name B40535_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 17 read *********************** Name B40535_2p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 18 read *********************** Name B85524_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 19 read *********************** Name B06467_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 20 read *********************** Name B40535_3p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 21 read *********************** Name B201872_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 22 read *********************** Name B06421_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 23 read *********************** Name B197548_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 24 read *********************** Name B197548_2p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 25 read *********************** Name B197548_3p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 26 read *********************** Name B132943_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 27 read *********************** Name B20954_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 28 read *********************** Name B132943_2p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 29 read *********************** Name B06517_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 30 read *********************** Name B24112_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 31 read *********************** Name B06517_2p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 32 read *********************** Name B07266_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 33 read *********************** Name B07065_1p0 1 isomer(s) generated isomer 1: 53 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 34 read *********************** Name B86092_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 35 read *********************** Name B86092_2p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 36 read *********************** Name B86092_3p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 37 read *********************** Name B06419_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 38 read *********************** Name B137943_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 39 read *********************** Name B20698_1p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 40 read *********************** Name B07265_2p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 41 read *********************** Name B197704_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 42 read *********************** Name B197704_2p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 43 read *********************** Name B197704_3p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 44 read *********************** Name B87127_1p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 45 read *********************** Name B87127_2p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 46 read *********************** Name B87127_3p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 47 read *********************** Name B25350_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 48 read *********************** Name B25350_2p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 49 read *********************** Name B25350_3p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 50 read *********************** Name B85061_1p0 1 isomer(s) generated isomer 1: 33 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 51 read *********************** Name B06405_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 52 read *********************** Name B34176_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 53 read *********************** Name B34176_2p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 54 read *********************** Name B10822_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 55 read *********************** Name B24604_1p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 56 read *********************** Name B24604_2p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 57 read *********************** Name B24604_3p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 58 read *********************** Name B09877_1p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 59 read *********************** Name B09877_2p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 60 read *********************** Name B09877_3p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 61 read *********************** Name B07263_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 62 read *********************** Name B06463_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 63 read *********************** Name B10794_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 64 read *********************** Name B201871_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 65 read *********************** Name B06518_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 66 read *********************** Name B25112_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 67 read *********************** Name B18291_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 68 read *********************** Name B83839_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 69 read *********************** Name B83839_2p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 70 read *********************** Name B12140_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 71 read *********************** Name B20668_1p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 72 read *********************** Name B06508_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 73 read *********************** Name B137939_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 74 read *********************** Name B06420_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 75 read *********************** Name B18290_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 76 read *********************** Name B40534_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 77 read *********************** Name B40534_2p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 78 read *********************** Name B40534_3p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 79 read *********************** Name B20953_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 80 read *********************** Name B11680_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 81 read *********************** Name B10795_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 82 read *********************** Name B13245_1p0 1 isomer(s) generated isomer 1: 33 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 83 read *********************** Name B13245_2p0 1 isomer(s) generated isomer 1: 33 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 84 read *********************** Name B13245_3p0 1 isomer(s) generated isomer 1: 33 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 85 read *********************** Name B20955_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 86 read *********************** Name B20952_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 87 read *********************** Name B09033_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 88 read *********************** Name B40536_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 89 read *********************** Name B40536_2p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 90 read *********************** Name B40536_3p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 91 read *********************** Name B10814_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 92 read *********************** Name B78436_1p0 1 isomer(s) generated isomer 1: 39 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 93 read *********************** Name B78436_2p0 1 isomer(s) generated isomer 1: 39 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 94 read *********************** Name B06438_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 95 read *********************** Name B87940_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 96 read *********************** Name B78230_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 97 read *********************** Name B201874_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 98 read *********************** Name B06404_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 99 read *********************** Name B06408_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 100 read *********************** Name B06408_2p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 101 read *********************** Name B07262_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 102 read *********************** Name B139637_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 103 read *********************** Name B06994_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 104 read *********************** Name B84889_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 105 read *********************** Name B84889_2p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 106 read *********************** Name B84889_3p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 107 read *********************** Name B06433_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 108 read *********************** Name B79115_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 109 read *********************** Name B79115_2p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 110 read *********************** Name B79115_3p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 111 read *********************** Name B79115_4p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 112 read *********************** Name B79115_5p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 113 read *********************** Name B79115_6p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 114 read *********************** Name B201870_1p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 115 read *********************** Name B23389_1p0 1 isomer(s) generated isomer 1: 15 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 116 read *********************** Name B06468_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 117 read *********************** Name B34885_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 118 read *********************** Name B08796_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 119 read *********************** Name B08796_2p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 120 read *********************** Name B08796_3p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 121 read *********************** Name B11189_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 122 read *********************** Name B07065_2p0 1 isomer(s) generated isomer 1: 53 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 123 read *********************** Name B78050_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 2 conformation(s) cached INFORMATION gen3d(): 2 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 124 read *********************** Name B132944_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 125 read *********************** Name B144509_1p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 126 read *********************** Name B11187_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 127 read *********************** Name B05448_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 128 read *********************** Name B144509_2p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 129 read *********************** Name B20679_1p0 1 isomer(s) generated isomer 1: 25 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 130 read *********************** Name B11188_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 131 read *********************** Name B133007_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 132 read *********************** Name B201869_1p0 1 isomer(s) generated isomer 1: 27 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 133 read *********************** Name B15216_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 134 read *********************** Name B15216_2p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 135 read *********************** Name B15216_3p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 136 read *********************** Name B83973_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 137 read *********************** Name B15211_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 138 read *********************** Name B15211_2p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 139 read *********************** Name B15211_3p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 140 read *********************** Name B12138_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 141 read *********************** Name B06422_1p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 142 read *********************** Name B06422_2p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms 142 record(s) read, 142 converted Totally elapsed time: 3 s INFORMATION corina: Statistics over conformer generation 1 : 71 2 : 1 7 : 56 8 : 5 10 : 9