corina 3.20 0003 11.05.2005 joha 20. 12. 2006 10:44 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 bb8.4_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 B24095_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 ERROR rmdl(): Non-standard element (Record no. 2 in line 74). *** RECORD no.: 2 read *********************** Name B23044_1p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 3 read *********************** Name B135721_1p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 80 ms *** RECORD no.: 4 read *********************** Name B135721_2p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 5 read *********************** Name B14503_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 6 read *********************** Name B40153_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 7 read *********************** Name B16041_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 8 read *********************** Name B16172_1p0 1 isomer(s) generated isomer 1: 56 atoms INFORMATION gen3d(): 2 conformation(s) cached INFORMATION gen3d(): 2 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 9 read *********************** Name B33417_1p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 10 read *********************** Name B33417_2p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 11 read *********************** Name B33417_3p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 12 read *********************** Name B33417_4p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 13 read *********************** Name B33417_5p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 14 read *********************** Name B33417_6p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 15 read *********************** Name B24068_1p0 1 isomer(s) generated isomer 1: 52 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 16 read *********************** Name B16203_1p0 1 isomer(s) generated isomer 1: 25 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 17 read *********************** Name B85062_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 18 read *********************** Name B85062_2p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 19 read *********************** Name B138032_1p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 20 read *********************** Name B137402_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 21 read *********************** Name B06456_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 ERROR rmdl(): Non-standard element (Record no. 22 in line 2131). *** RECORD no.: 22 read *********************** Name B06653_1p0 1 isomer(s) generated isomer 1: 11 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 23 read *********************** Name B19772_1p0 1 isomer(s) generated isomer 1: 51 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 24 read *********************** Name B19772_2p0 1 isomer(s) generated isomer 1: 51 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 80 ms ERROR rmdl(): Non-standard element (Record no. 25 in line 2383). ERROR rmdl(): Non-standard element (Record no. 25 in line 2392). *** RECORD no.: 25 read *********************** Name B15532_1p0 1 isomer(s) generated isomer 1: 23 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 26 read *********************** Name B00340_1p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 27 read *********************** Name B134595_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.: 28 read *********************** Name B78619_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 29 read *********************** Name B11847_1p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 30 read *********************** Name B11847_2p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 31 read *********************** Name B11847_3p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 32 read *********************** Name B11847_4p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 33 read *********************** Name B09227_1p0 1 isomer(s) generated isomer 1: 17 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 34 read *********************** Name B83669_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 35 read *********************** Name B31080_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 36 read *********************** Name B34690_1p0 1 isomer(s) generated isomer 1: 47 atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 37 read *********************** Name B34690_2p0 1 isomer(s) generated isomer 1: 47 atoms WARNING rrefine(): 5 pair(s) of crowded atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 38 read *********************** Name B34690_3p0 1 isomer(s) generated isomer 1: 47 atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 39 read *********************** Name B138386_1p0 1 isomer(s) generated isomer 1: 39 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 40 read *********************** Name B24860_1p0 1 isomer(s) generated isomer 1: 67 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 41 read *********************** Name B06397_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 5 conformation(s) cached INFORMATION gen3d(): 5 conformation(s) generated Elapsed time: 30 ms ERROR rmdl(): Non-standard element (Record no. 42 in line 3677). ERROR rmdl(): Non-standard element (Record no. 42 in line 3707). *** RECORD no.: 42 read *********************** Name B79114_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 43 in line 3757). ERROR rmdl(): Non-standard element (Record no. 43 in line 3760). *** RECORD no.: 43 read *********************** Name B79114_2p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 44 read *********************** Name B10822_1p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 45 read *********************** Name B10822_2p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 46 read *********************** Name B08359_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 47 read *********************** Name B08359_2p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 90 ms *** RECORD no.: 48 read *********************** Name B145372_1p0 1 isomer(s) generated isomer 1: 49 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.: 49 read *********************** Name B06497_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 50 read *********************** Name B06497_2p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms ERROR rmdl(): Non-standard element (Record no. 51 in line 4578). *** RECORD no.: 51 read *********************** Name B06369_1p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 52 read *********************** Name B77782_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 53 read *********************** Name B16033_1p0 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.: 54 read *********************** Name B04938_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 55 read *********************** Name B15563_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms ERROR rmdl(): Non-standard element (Record no. 56 in line 5014). ERROR rmdl(): Non-standard element (Record no. 56 in line 5030). *** RECORD no.: 56 read *********************** Name B08357_1p0 1 isomer(s) generated isomer 1: 66 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms ERROR rmdl(): Non-standard element (Record no. 57 in line 5179). ERROR rmdl(): Non-standard element (Record no. 57 in line 5195). *** RECORD no.: 57 read *********************** Name B08357_2p0 1 isomer(s) generated isomer 1: 66 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 140 ms *** RECORD no.: 58 read *********************** Name B20247_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 59 read *********************** Name B19105_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 60 read *********************** Name B20247_2p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms ERROR rmdl(): Non-standard element (Record no. 61 in line 5546). ERROR rmdl(): Non-standard element (Record no. 61 in line 5560). *** RECORD no.: 61 read *********************** Name B15531_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 62 read *********************** Name B20647_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 63 read *********************** Name B13099_1p0 1 isomer(s) generated isomer 1: 19 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 64 read *********************** Name B18096_1p0 1 isomer(s) generated isomer 1: 67 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 65 read *********************** Name B16668_1p0 1 isomer(s) generated isomer 1: 15 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 66 read *********************** Name B33056_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 67 read *********************** Name B04964_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 68 read *********************** Name B09201_1p0 1 isomer(s) generated isomer 1: 74 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 69 read *********************** Name B09201_2p0 1 isomer(s) generated isomer 1: 74 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 140 ms *** RECORD no.: 70 read *********************** Name B06465_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 71 read *********************** Name B06465_2p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 72 read *********************** Name B09201_3p0 1 isomer(s) generated isomer 1: 74 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 5 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 73 read *********************** Name B09201_4p0 1 isomer(s) generated isomer 1: 74 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 5 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 160 ms *** RECORD no.: 74 read *********************** Name B10204_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 75 read *********************** Name B10102_1p0 1 isomer(s) generated isomer 1: 17 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 76 read *********************** Name B138412_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 77 read *********************** Name B78326_1p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 78 read *********************** Name B78326_2p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 79 read *********************** Name B83874_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.: 80 read *********************** Name B197769_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 81 read *********************** Name B83874_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.: 82 read *********************** Name B06127_1p0 1 isomer(s) generated isomer 1: 18 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 83 read *********************** Name B34972_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 84 read *********************** Name B133456_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 85 read *********************** Name B01251_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 3 pair(s) of crowded atoms WARNING rrefine(): 3 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 86 read *********************** Name B33504_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.: 87 read *********************** Name B03898_1p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 88 read *********************** Name B14142_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.: 89 read *********************** Name B143479_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 90 read *********************** Name B31587_1p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 40 ms ERROR rmdl(): Non-standard element (Record no. 91 in line 8390). *** RECORD no.: 91 read *********************** Name B01140_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 92 in line 8501). *** RECORD no.: 92 read *********************** Name B01140_2p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 93 read *********************** Name B09288_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 94 read *********************** Name B34927_1p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 95 read *********************** Name B02947_1p0 1 isomer(s) generated isomer 1: 14 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 96 read *********************** Name B16729_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 97 read *********************** Name B24427_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 98 read *********************** Name B10236_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 99 read *********************** Name B08133_1p0 1 isomer(s) generated isomer 1: 19 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 100 read *********************** Name B03522_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 101 read *********************** Name B143555_1p0 1 isomer(s) generated isomer 1: 74 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 102 read *********************** Name B143555_2p0 1 isomer(s) generated isomer 1: 74 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 103 read *********************** Name B02658_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 104 read *********************** Name B83847_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 105 read *********************** Name B02658_2p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 106 in line 9716). *** RECORD no.: 106 read *********************** Name B20752_1p0 1 isomer(s) generated isomer 1: 25 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 107 read *********************** Name B09499_1p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 108 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: 60 ms *** RECORD no.: 109 read *********************** Name B24404_1p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 4 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 110 read *********************** Name B05977_1p0 1 isomer(s) generated isomer 1: 66 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 111 read *********************** Name B05977_2p0 1 isomer(s) generated isomer 1: 66 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 112 read *********************** Name B84727_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 113 read *********************** Name B32247_1p0 1 isomer(s) generated isomer 1: 56 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 114 read *********************** Name B12137_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.: 115 read *********************** Name B20997_1p0 1 isomer(s) generated isomer 1: 58 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 116 read *********************** Name B20997_2p0 1 isomer(s) generated isomer 1: 58 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 130 ms ERROR rmdl(): Non-standard element (Record no. 117 in line 10880). *** RECORD no.: 117 read *********************** Name B14628_1p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms ERROR rmdl(): Non-standard element (Record no. 118 in line 10957). *** RECORD no.: 118 read *********************** Name B14628_2p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 119 read *********************** Name B140703_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 120 read *********************** Name B76871_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 121 read *********************** Name B76346_1p0 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.: 122 read *********************** Name B35207_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 123 read *********************** Name B35207_2p0 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.: 124 read *********************** Name B21640_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 125 read *********************** Name B06900_1p0 1 isomer(s) generated isomer 1: 24 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 126 read *********************** Name B139538_1p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 110 ms ERROR rmdl(): Non-standard element (Record no. 127 in line 11682). ERROR rmdl(): Non-standard element (Record no. 127 in line 11693). *** RECORD no.: 127 read *********************** Name B79304_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 128 read *********************** Name B03827_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms ERROR rmdl(): Non-standard element (Record no. 129 in line 11886). ERROR rmdl(): Non-standard element (Record no. 129 in line 11897). *** RECORD no.: 129 read *********************** Name B79304_2p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 130 read *********************** Name B33054_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms ERROR rmdl(): Non-standard element (Record no. 131 in line 12041). *** RECORD no.: 131 read *********************** Name B14627_1p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms ERROR rmdl(): Non-standard element (Record no. 132 in line 12096). *** RECORD no.: 132 read *********************** Name B14627_2p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 133 read *********************** Name B32382_1p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms ERROR rmdl(): Non-standard element (Record no. 134 in line 12234). ERROR rmdl(): Non-standard element (Record no. 134 in line 12239). *** RECORD no.: 134 read *********************** Name B77913_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 135 in line 12289). ERROR rmdl(): Non-standard element (Record no. 135 in line 12294). *** RECORD no.: 135 read *********************** Name B77913_2p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 136 read *********************** Name B21483_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 137 read *********************** Name B11116_1p0 1 isomer(s) generated isomer 1: 13 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 138 read *********************** Name B19788_1p0 1 isomer(s) generated isomer 1: 65 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 139 read *********************** Name B40206_1p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 140 read *********************** Name B10585_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 141 read *********************** Name B79964_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 142 read *********************** Name B79964_2p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 143 read *********************** Name B79964_3p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 144 read *********************** Name B76474_1p0 1 isomer(s) generated isomer 1: 33 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 3 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 145 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: 50 ms *** RECORD no.: 146 read *********************** Name B144102_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.: 147 read *********************** Name B83711_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms ERROR rmdl(): Non-standard element (Record no. 148 in line 13380). *** RECORD no.: 148 read *********************** Name B18439_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 149 in line 13447). *** RECORD no.: 149 read *********************** Name B18439_2p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 150 read *********************** Name B143860_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 151 read *********************** Name B17717_1p0 1 isomer(s) generated isomer 1: 60 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 152 read *********************** Name B17717_2p0 1 isomer(s) generated isomer 1: 60 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 3 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 153 read *********************** Name B32452_1p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 154 read *********************** Name B32452_2p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 155 read *********************** Name B32452_3p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 156 read *********************** Name B136505_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 157 read *********************** Name B135056_1p0 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.: 158 read *********************** Name B23561_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 159 read *********************** Name B135056_2p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 160 read *********************** Name B195537_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 161 read *********************** Name B21821_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 162 read *********************** Name B21821_2p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 163 read *********************** Name B05358_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 164 read *********************** Name B11704_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 165 read *********************** Name B06496_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 ERROR rmdl(): Non-standard element (Record no. 166 in line 14998). *** RECORD no.: 166 read *********************** Name B23694_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 50 ms ERROR rmdl(): Non-standard element (Record no. 167 in line 15121). *** RECORD no.: 167 read *********************** Name B23694_2p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 168 read *********************** Name B32298_1p0 1 isomer(s) generated isomer 1: 64 atoms INFORMATION gen3d(): 4 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 4 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 169 read *********************** Name B24439_1p0 1 isomer(s) generated isomer 1: 24 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 170 read *********************** Name B24439_2p0 1 isomer(s) generated isomer 1: 24 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 171 read *********************** Name B24439_3p0 1 isomer(s) generated isomer 1: 24 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 172 read *********************** Name B24439_4p0 1 isomer(s) generated isomer 1: 24 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 173 read *********************** Name B133697_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 174 read *********************** Name B09010_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 175 read *********************** Name B144519_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 176 read *********************** Name B06710_1p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 37 pair(s) of crowded atoms ERROR quality(): Bad contacts detected ERROR gen3d(): 3D structure didn't pass the quality check ERROR gen3d(): Unable to build a single conformation WARNING rrefine(): 27 pair(s) of crowded atoms ERROR quality(): Bad contacts detected ERROR gen3d(): 3D structure didn't pass the quality check ERROR gen3d(): Unable to build a single conformation WARNING rrefine(): 4 pair(s) of crowded atoms WARNING rrefine(): 5 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 80 ms *** RECORD no.: 177 read *********************** Name B76322_1p0 1 isomer(s) generated isomer 1: 64 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 178 read *********************** Name B17783_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 179 read *********************** Name B77180_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 6 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 6 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 180 read *********************** Name B85654_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 181 read *********************** Name B16913_1p0 1 isomer(s) generated isomer 1: 62 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 182 read *********************** Name B16913_2p0 1 isomer(s) generated isomer 1: 62 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 183 read *********************** Name B82630_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 184 read *********************** Name B209852_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 185 read *********************** Name B81390_1p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 186 in line 16759). ERROR rmdl(): Non-standard element (Record no. 186 in line 16770). *** RECORD no.: 186 read *********************** Name B32438_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 187 read *********************** Name B86267_1p0 1 isomer(s) generated isomer 1: 57 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 188 read *********************** Name B21321_1p0 1 isomer(s) generated isomer 1: 17 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 189 read *********************** Name B139231_1p0 1 isomer(s) generated isomer 1: 21 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 190 read *********************** Name B133015_1p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 191 read *********************** Name B00650_1p0 1 isomer(s) generated isomer 1: 65 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 192 read *********************** Name B17639_1p0 1 isomer(s) generated isomer 1: 60 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 3 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 193 read *********************** Name B17639_2p0 1 isomer(s) generated isomer 1: 60 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 194 read *********************** Name B33472_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 195 read *********************** Name B82188_1p0 1 isomer(s) generated isomer 1: 18 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 196 read *********************** Name B35042_1p0 1 isomer(s) generated isomer 1: 62 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 140 ms *** RECORD no.: 197 read *********************** Name B35042_2p0 1 isomer(s) generated isomer 1: 62 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 198 read *********************** Name B24409_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 199 read *********************** Name B84228_1p0 1 isomer(s) generated isomer 1: 19 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 200 read *********************** Name B04441_1p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 201 read *********************** Name B04913_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 202 read *********************** Name B06492_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 203 read *********************** Name B82545_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 204 read *********************** Name B02409_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 205 read *********************** Name B135537_1p0 1 isomer(s) generated isomer 1: 19 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 206 read *********************** Name B16911_1p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 150 ms *** RECORD no.: 207 read *********************** Name B06519_1p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 208 read *********************** Name B06519_2p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 209 read *********************** Name B16911_2p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 140 ms *** RECORD no.: 210 read *********************** Name B11444_1p0 1 isomer(s) generated isomer 1: 60 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 211 read *********************** Name B11444_2p0 1 isomer(s) generated isomer 1: 60 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 212 read *********************** Name B05357_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 213 read *********************** Name B35200_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.: 214 read *********************** Name B10173_1p0 1 isomer(s) generated isomer 1: 52 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 215 read *********************** Name B10796_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 216 read *********************** Name B140292_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 217 read *********************** Name B83320_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.: 218 read *********************** Name B01069_1p0 1 isomer(s) generated isomer 1: 66 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 219 read *********************** Name B143653_1p0 1 isomer(s) generated isomer 1: 65 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 220 read *********************** Name B143653_2p0 1 isomer(s) generated isomer 1: 65 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 221 read *********************** Name B32476_1p0 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.: 222 read *********************** Name B03523_1p0 1 isomer(s) generated isomer 1: 65 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 223 read *********************** Name B16205_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 224 read *********************** Name B138400_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 225 read *********************** Name B03170_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 226 read *********************** Name B00860_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 227 read *********************** Name B20467_1p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 228 read *********************** Name B20467_2p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 229 read *********************** Name B16028_1p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 230 read *********************** Name B14214_1p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 231 read *********************** Name B02707_1p0 1 isomer(s) generated isomer 1: 24 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 232 read *********************** Name B13234_1p0 1 isomer(s) generated isomer 1: 64 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 233 read *********************** Name B08829_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 234 read *********************** Name B02657_1p0 1 isomer(s) generated isomer 1: 68 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 235 read *********************** Name B15615_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.: 236 read *********************** Name B81902_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 237 read *********************** Name B78861_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: 40 ms *** RECORD no.: 238 read *********************** Name B05752_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 239 read *********************** Name B133689_1p0 1 isomer(s) generated isomer 1: 39 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 240 read *********************** Name B144520_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 241 read *********************** Name B16553_1p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 4 conformation(s) cached INFORMATION gen3d(): 4 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 242 read *********************** Name B15561_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 243 read *********************** Name B12341_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 244 read *********************** Name B83839_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 245 read *********************** Name B77733_1p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 24 pair(s) of crowded atoms ERROR quality(): Bad contacts detected ERROR gen3d(): 3D structure didn't pass the quality check ERROR gen3d(): Unable to build a single conformation WARNING rrefine(): 4 pair(s) of crowded atoms WARNING rrefine(): 4 pair(s) of crowded atoms INFORMATION gen3d(): 9 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 246 read *********************** Name B139005_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 247 read *********************** Name B14709_1p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 248 read *********************** Name B138789_1p0 1 isomer(s) generated isomer 1: 47 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 249 read *********************** Name B05993_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 250 read *********************** Name B137782_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 251 read *********************** Name B06719_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.: 252 read *********************** Name B10908_1p0 1 isomer(s) generated isomer 1: 69 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 253 read *********************** Name B16206_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.: 254 read *********************** Name B26036_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.: 255 read *********************** Name B09274_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms ERROR rmdl(): Non-standard element (Record no. 256 in line 23442). *** RECORD no.: 256 read *********************** Name B20753_1p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 257 read *********************** Name B199220_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 258 read *********************** Name B143564_1p0 1 isomer(s) generated isomer 1: 55 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 259 read *********************** Name B17713_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 90 ms *** RECORD no.: 260 read *********************** Name B03462_1p0 1 isomer(s) generated isomer 1: 39 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 261 read *********************** Name B82864_1p0 1 isomer(s) generated isomer 1: 72 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 90 ms *** RECORD no.: 262 read *********************** Name B140903_1p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 263 read *********************** Name B140903_2p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 264 read *********************** Name B88055_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 265 read *********************** Name B140903_3p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 266 read *********************** Name B140903_4p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 267 read *********************** Name B21328_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 268 read *********************** Name B76417_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 269 read *********************** Name B16871_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 270 read *********************** Name B01655_1p0 1 isomer(s) generated isomer 1: 48 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 271 read *********************** Name B22588_1p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 272 read *********************** Name B21710_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 273 read *********************** Name B21710_2p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 274 read *********************** Name B05443_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 275 read *********************** Name B80224_1p0 1 isomer(s) generated isomer 1: 68 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 276 read *********************** Name B80224_2p0 1 isomer(s) generated isomer 1: 68 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 277 read *********************** Name B85517_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.: 278 read *********************** Name B85045_1p0 1 isomer(s) generated isomer 1: 72 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 150 ms *** RECORD no.: 279 read *********************** Name B05773_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 280 read *********************** Name B14507_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 281 read *********************** Name B18758_1p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 282 in line 25774). *** RECORD no.: 282 read *********************** Name B20866_1p0 1 isomer(s) generated isomer 1: 12 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 283 in line 25804). *** RECORD no.: 283 read *********************** Name B19540_1p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 284 read *********************** Name B82510_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 285 read *********************** Name B134587_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 286 read *********************** Name B00334_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 287 read *********************** Name B134587_2p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 288 read *********************** Name B138687_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 289 read *********************** Name B15543_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 290 read *********************** Name B06854_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 291 read *********************** Name B79121_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.: 292 read *********************** Name B16547_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 293 read *********************** Name B16547_2p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 294 read *********************** Name B21455_1p0 1 isomer(s) generated isomer 1: 17 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 295 read *********************** Name B24942_1p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 296 read *********************** Name B80342_1p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 80 ms *** RECORD no.: 297 read *********************** Name B80342_2p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 298 read *********************** Name B03805_1p0 1 isomer(s) generated isomer 1: 17 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 299 read *********************** Name B02373_1p0 1 isomer(s) generated isomer 1: 67 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 300 read *********************** Name B01250_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 301 read *********************** Name B40162_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 302 read *********************** Name B02373_2p0 1 isomer(s) generated isomer 1: 67 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 303 in line 27475). ERROR rmdl(): Non-standard element (Record no. 303 in line 27515). ERROR rmdl(): Non-standard element (Record no. 303 in line 27517). *** RECORD no.: 303 read *********************** Name B10149_1p0 1 isomer(s) generated isomer 1: 67 atoms INFORMATION gen3d(): 9 conformation(s) cached INFORMATION gen3d(): 9 conformation(s) generated Elapsed time: 80 ms *** RECORD no.: 304 read *********************** Name B10579_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 305 read *********************** Name B05982_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.: 306 read *********************** Name B19774_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 307 read *********************** Name B143108_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 2 conformation(s) cached INFORMATION gen3d(): 2 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 308 read *********************** Name B32453_1p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 309 read *********************** Name B05312_1p0 1 isomer(s) generated isomer 1: 33 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 310 read *********************** Name B04086_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms ERROR rmdl(): Non-standard element (Record no. 311 in line 28213). ERROR rmdl(): Non-standard element (Record no. 311 in line 28223). *** RECORD no.: 311 read *********************** Name B18409_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 312 in line 28282). ERROR rmdl(): Non-standard element (Record no. 312 in line 28292). *** RECORD no.: 312 read *********************** Name B18409_2p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 313 read *********************** Name B35259_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 314 read *********************** Name B81723_1p0 1 isomer(s) generated isomer 1: 60 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 315 read *********************** Name B00351_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 316 read *********************** Name B00351_2p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 317 in line 28755). *** RECORD no.: 317 read *********************** Name B21214_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 ERROR rmdl(): Non-standard element (Record no. 318 in line 28883). *** RECORD no.: 318 read *********************** Name B21214_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: 70 ms *** RECORD no.: 319 read *********************** Name B14492_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 320 read *********************** Name B11202_1p0 1 isomer(s) generated isomer 1: 21 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 321 read *********************** Name B02406_1p0 1 isomer(s) generated isomer 1: 27 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 322 read *********************** Name B24508_1p0 1 isomer(s) generated isomer 1: 60 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms ERROR rmdl(): Non-standard element (Record no. 323 in line 29263). *** RECORD no.: 323 read *********************** Name B22887_1p0 1 isomer(s) generated isomer 1: 51 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 324 read *********************** Name B09768_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.: 325 read *********************** Name B09768_2p0 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.: 326 read *********************** Name B09768_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 ERROR rmdl(): Non-standard element (Record no. 327 in line 29596). ERROR rmdl(): Non-standard element (Record no. 327 in line 29636). ERROR rmdl(): Non-standard element (Record no. 327 in line 29638). *** RECORD no.: 327 read *********************** Name B79600_1p0 1 isomer(s) generated isomer 1: 64 atoms INFORMATION gen3d(): 9 conformation(s) cached INFORMATION gen3d(): 9 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 328 read *********************** Name B04887_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 329 read *********************** Name B14621_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.: 330 read *********************** Name B33051_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 331 read *********************** Name B87333_1p0 1 isomer(s) generated isomer 1: 70 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 332 read *********************** Name B05757_1p0 1 isomer(s) generated isomer 1: 30 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 333 read *********************** Name B40519_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 334 read *********************** Name B40519_2p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 335 read *********************** Name B40519_3p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 336 read *********************** Name B84081_1p0 1 isomer(s) generated isomer 1: 64 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 337 read *********************** Name B84081_2p0 1 isomer(s) generated isomer 1: 64 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 338 read *********************** Name B21697_1p0 1 isomer(s) generated isomer 1: 19 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 339 read *********************** Name B145800_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 340 read *********************** Name B19792_1p0 1 isomer(s) generated isomer 1: 42 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 341 read *********************** Name B20944_1p0 1 isomer(s) generated isomer 1: 19 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 342 read *********************** Name B17143_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms ERROR rmdl(): Non-standard element (Record no. 343 in line 31058). *** RECORD no.: 343 read *********************** Name B00891_1p0 1 isomer(s) generated isomer 1: 24 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 344 read *********************** Name B07084_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 345 read *********************** Name B23977_1p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 346 read *********************** Name B23977_2p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 347 read *********************** Name B211103_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 348 read *********************** Name B76423_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 349 read *********************** Name B81110_1p0 1 isomer(s) generated isomer 1: 65 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 350 read *********************** Name B81110_2p0 1 isomer(s) generated isomer 1: 65 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 351 read *********************** Name B197355_1p0 1 isomer(s) generated isomer 1: 54 atoms INFORMATION gen3d(): 5 conformation(s) cached INFORMATION gen3d(): 5 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 352 read *********************** Name B01659_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 353 read *********************** Name B14656_1p0 1 isomer(s) generated isomer 1: 27 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 354 read *********************** Name B14656_2p0 1 isomer(s) generated isomer 1: 27 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 355 in line 32236). ERROR rmdl(): Non-standard element (Record no. 355 in line 32247). *** RECORD no.: 355 read *********************** Name B02090_1p0 1 isomer(s) generated isomer 1: 43 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 356 read *********************** Name B05983_1p0 1 isomer(s) generated isomer 1: 45 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.: 357 read *********************** Name B06430_1p0 1 isomer(s) generated isomer 1: 39 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 358 read *********************** Name B18596_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 359 read *********************** Name B06514_1p0 1 isomer(s) generated isomer 1: 72 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 80 ms *** RECORD no.: 360 read *********************** Name B06514_2p0 1 isomer(s) generated isomer 1: 72 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 361 read *********************** Name B14622_1p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 362 read *********************** Name B14622_2p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 363 read *********************** Name B14622_3p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 364 read *********************** Name B21558_1p0 1 isomer(s) generated isomer 1: 23 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 365 read *********************** Name B136439_1p0 1 isomer(s) generated isomer 1: 72 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 366 read *********************** Name B136439_2p0 1 isomer(s) generated isomer 1: 72 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 140 ms *** RECORD no.: 367 read *********************** Name B87716_1p0 1 isomer(s) generated isomer 1: 51 atoms WARNING rrefine(): 9 pair(s) of crowded atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 368 read *********************** Name B87716_2p0 1 isomer(s) generated isomer 1: 51 atoms WARNING rrefine(): 8 pair(s) of crowded atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 369 read *********************** Name B11683_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 370 read *********************** Name B143407_1p0 1 isomer(s) generated isomer 1: 70 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 371 read *********************** Name B133695_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 372 read *********************** Name B137235_1p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 373 read *********************** Name B137235_2p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 80 ms *** RECORD no.: 374 read *********************** Name B15389_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 375 read *********************** Name B79039_1p0 1 isomer(s) generated isomer 1: 70 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 376 read *********************** Name B06409_1p0 1 isomer(s) generated isomer 1: 46 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 377 read *********************** Name B139251_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 378 read *********************** Name B139251_2p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 80 ms *** RECORD no.: 379 read *********************** Name B06453_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 380 read *********************** Name B19084_1p0 1 isomer(s) generated isomer 1: 16 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 381 read *********************** Name B23923_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.: 382 read *********************** Name B87375_1p0 1 isomer(s) generated isomer 1: 18 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 383 read *********************** Name B142599_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 384 read *********************** Name B09201_5p0 1 isomer(s) generated isomer 1: 74 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 150 ms *** RECORD no.: 385 read *********************** Name B09201_6p0 1 isomer(s) generated isomer 1: 74 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 386 read *********************** Name B09628_1p0 1 isomer(s) generated isomer 1: 33 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 387 read *********************** Name B136360_1p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 388 read *********************** Name B15629_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.: 389 read *********************** Name B08372_1p0 1 isomer(s) generated isomer 1: 58 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 80 ms *** RECORD no.: 390 read *********************** Name B08372_2p0 1 isomer(s) generated isomer 1: 58 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 80 ms *** RECORD no.: 391 read *********************** Name B10614_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 20 ms ERROR rmdl(): Non-standard element (Record no. 392 in line 36095). *** RECORD no.: 392 read *********************** Name B00898_1p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms ERROR rmdl(): Non-standard element (Record no. 393 in line 36146). *** RECORD no.: 393 read *********************** Name B00898_2p0 1 isomer(s) generated isomer 1: 28 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 394 read *********************** Name B137771_1p0 1 isomer(s) generated isomer 1: 36 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 3 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 395 read *********************** Name B144029_1p0 1 isomer(s) generated isomer 1: 50 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 3 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 396 read *********************** Name B16709_1p0 1 isomer(s) generated isomer 1: 70 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 397 read *********************** Name B02030_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 398 read *********************** Name B137236_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 399 read *********************** Name B137236_2p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 400 read *********************** Name B17928_1p0 1 isomer(s) generated isomer 1: 26 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 401 read *********************** Name B05353_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 ERROR rmdl(): Non-standard element (Record no. 402 in line 37039). *** RECORD no.: 402 read *********************** Name B18434_1p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 403 in line 37106). *** RECORD no.: 403 read *********************** Name B18434_2p0 1 isomer(s) generated isomer 1: 41 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 404 read *********************** Name B143589_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 4 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 405 read *********************** Name B03180_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 406 read *********************** Name B87018_1p0 1 isomer(s) generated isomer 1: 71 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 130 ms *** RECORD no.: 407 read *********************** Name B87018_2p0 1 isomer(s) generated isomer 1: 71 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 408 read *********************** Name B09021_1p0 1 isomer(s) generated isomer 1: 19 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 409 read *********************** Name B03439_1p0 1 isomer(s) generated isomer 1: 25 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 410 read *********************** Name B13621_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 3 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 411 read *********************** Name B33955_1p0 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.: 412 read *********************** Name B80890_1p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 3 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 413 read *********************** Name B80890_2p0 1 isomer(s) generated isomer 1: 61 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 414 read *********************** Name B82517_1p0 1 isomer(s) generated isomer 1: 45 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.: 415 read *********************** Name B05261_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 416 read *********************** Name B07091_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 417 read *********************** Name B08363_1p0 1 isomer(s) generated isomer 1: 58 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 418 read *********************** Name B08363_2p0 1 isomer(s) generated isomer 1: 58 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 80 ms ERROR rmdl(): Non-standard element (Record no. 419 in line 38679). ERROR rmdl(): Non-standard element (Record no. 419 in line 38688). *** RECORD no.: 419 read *********************** Name B79310_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 420 in line 38786). ERROR rmdl(): Non-standard element (Record no. 420 in line 38804). *** RECORD no.: 420 read *********************** Name B10808_1p0 1 isomer(s) generated isomer 1: 69 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 4 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 4 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 160 ms ERROR rmdl(): Non-standard element (Record no. 421 in line 38901). ERROR rmdl(): Non-standard element (Record no. 421 in line 38919). *** RECORD no.: 421 read *********************** Name B10808_2p0 1 isomer(s) generated isomer 1: 69 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 4 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 422 read *********************** Name B06446_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.: 423 read *********************** Name B17202_1p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 424 read *********************** Name B17202_2p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 425 read *********************** Name B11831_1p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 426 read *********************** Name B06714_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.: 427 read *********************** Name B11168_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 428 read *********************** Name B19584_1p0 1 isomer(s) generated isomer 1: 35 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 429 read *********************** Name B09601_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 430 read *********************** Name B09601_2p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 431 read *********************** Name B139213_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 432 read *********************** Name B06412_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.: 433 read *********************** Name B16589_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 434 read *********************** Name B16589_2p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 435 read *********************** Name B19875_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 436 read *********************** Name B133014_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms ERROR rmdl(): Non-standard element (Record no. 437 in line 40420). ERROR rmdl(): Non-standard element (Record no. 437 in line 40431). *** RECORD no.: 437 read *********************** Name B79305_1p0 1 isomer(s) generated isomer 1: 27 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms ERROR rmdl(): Non-standard element (Record no. 438 in line 40487). ERROR rmdl(): Non-standard element (Record no. 438 in line 40498). *** RECORD no.: 438 read *********************** Name B79305_2p0 1 isomer(s) generated isomer 1: 27 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 439 read *********************** Name B86045_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 440 read *********************** Name B86798_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.: 441 read *********************** Name B86798_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.: 442 read *********************** Name B86798_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.: 443 read *********************** Name B17628_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 444 read *********************** Name B17628_2p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 100 ms *** RECORD no.: 445 read *********************** Name B14493_1p0 1 isomer(s) generated isomer 1: 39 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 446 read *********************** Name B13760_1p0 1 isomer(s) generated isomer 1: 25 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 447 read *********************** Name B13760_2p0 1 isomer(s) generated isomer 1: 25 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 448 read *********************** Name B13760_3p0 1 isomer(s) generated isomer 1: 25 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 449 read *********************** Name B32877_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 9 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 3 pair(s) of crowded atoms INFORMATION gen3d(): 9 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 450 read *********************** Name B18476_1p0 1 isomer(s) generated isomer 1: 19 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 451 read *********************** Name B09518_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 452 read *********************** Name B18773_1p0 1 isomer(s) generated isomer 1: 31 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 453 read *********************** Name B19488_1p0 1 isomer(s) generated isomer 1: 58 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 454 read *********************** Name B19488_2p0 1 isomer(s) generated isomer 1: 58 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 455 read *********************** Name B23787_1p0 1 isomer(s) generated isomer 1: 20 atoms INFORMATION gen3d(): 1 conformation(s) cached INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 456 read *********************** Name B01230_1p0 1 isomer(s) generated isomer 1: 66 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 457 read *********************** Name B09596_1p0 1 isomer(s) generated isomer 1: 44 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 458 read *********************** Name B15535_1p0 1 isomer(s) generated isomer 1: 57 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 459 read *********************** Name B16212_1p0 1 isomer(s) generated isomer 1: 37 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms ERROR rmdl(): Non-standard element (Record no. 460 in line 42349). *** RECORD no.: 460 read *********************** Name B06663_1p0 1 isomer(s) generated isomer 1: 17 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 461 read *********************** Name B17772_1p0 1 isomer(s) generated isomer 1: 34 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 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.: 462 read *********************** Name B15535_2p0 1 isomer(s) generated isomer 1: 57 atoms INFORMATION gen3d(): 10 conformation(s) cached INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 463 read *********************** Name B15119_1p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 464 read *********************** Name B15119_2p0 1 isomer(s) generated isomer 1: 49 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 50 ms *** RECORD no.: 465 read *********************** Name B20026_1p0 1 isomer(s) generated isomer 1: 64 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 70 ms *** RECORD no.: 466 read *********************** Name B20026_2p0 1 isomer(s) generated isomer 1: 64 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 3 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 90 ms *** RECORD no.: 467 read *********************** Name B10210_1p0 1 isomer(s) generated isomer 1: 62 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 468 read *********************** Name B10210_2p0 1 isomer(s) generated isomer 1: 62 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 469 read *********************** Name B22405_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.: 470 read *********************** Name B81937_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 471 read *********************** Name B21113_1p0 1 isomer(s) generated isomer 1: 29 atoms INFORMATION gen3d(): 8 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 472 read *********************** Name B34699_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.: 473 read *********************** Name B01629_1p0 1 isomer(s) generated isomer 1: 40 atoms INFORMATION gen3d(): 8 conformation(s) cached INFORMATION gen3d(): 8 conformation(s) generated Elapsed time: 30 ms *** RECORD no.: 474 read *********************** Name B13216_1p0 1 isomer(s) generated isomer 1: 22 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 0 ms *** RECORD no.: 475 read *********************** Name B02823_1p0 1 isomer(s) generated isomer 1: 70 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 476 read *********************** Name B15628_1p0 1 isomer(s) generated isomer 1: 68 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 477 read *********************** Name B76413_1p0 1 isomer(s) generated isomer 1: 32 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 2 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 478 read *********************** Name B25121_1p0 1 isomer(s) generated isomer 1: 21 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 479 read *********************** Name B31081_1p0 1 isomer(s) generated isomer 1: 45 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 480 read *********************** Name B133088_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 120 ms *** RECORD no.: 481 read *********************** Name B133088_2p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 90 ms *** RECORD no.: 482 read *********************** Name B27874_1p0 1 isomer(s) generated isomer 1: 60 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 3 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 483 read *********************** Name B17709_1p0 1 isomer(s) generated isomer 1: 56 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 60 ms *** RECORD no.: 484 read *********************** Name B139138_1p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 20 ms *** RECORD no.: 485 read *********************** Name B139138_2p0 1 isomer(s) generated isomer 1: 63 atoms INFORMATION gen3d(): 1 conformation(s) generated Elapsed time: 10 ms *** RECORD no.: 486 read *********************** Name B10205_1p0 1 isomer(s) generated isomer 1: 59 atoms INFORMATION gen3d(): 10 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 1 pair(s) of crowded atoms INFORMATION gen3d(): 10 conformation(s) generated Elapsed time: 110 ms *** RECORD no.: 487 read *********************** Name B05763_1p0 1 isomer(s) generated isomer 1: 38 atoms INFORMATION gen3d(): 7 conformation(s) cached INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 40 ms *** RECORD no.: 488 read *********************** Name B06406_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.: 489 read *********************** Name B14501_1p0 1 isomer(s) generated isomer 1: 71 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowded atoms WARNING rrefine(): 2 pair(s) of crowded atoms INFORMATION gen3d(): 7 conformation(s) generated Elapsed time: 90 ms *** RECORD no.: 490 read *********************** Name B14501_2p0 1 isomer(s) generated isomer 1: 71 atoms INFORMATION gen3d(): 7 conformation(s) cached WARNING rrefine(): 1 pair(s) of crowd