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Administrator COMPND ATOM HETATM CONECT ROSDAL ‘COMPND’, 4X, 60A1 ‘ATOM’, 2X, I5,1X,A4, 1X, A3,10X, 3F8.3,16X ‘HETATM’, I5,1X,A4,14X,3F8.3,16X ‘CONECT’, 5I5, 30X The Rosdal Structure Language 1 file format is defined in Appendix C: Rosdal Syntax, pages 91–108, of the MOLKICK User’s Manual. The Rosdal format is primarily used for query searching in the Beilstein Online Database. Rosdal format 1. Rosdal is a product of Softron, Inc. files are for export only. The following is a sample Rosdal format file created using Chem3D Pro for cyclohexanol: 1-2-3-4-5-6,1-6,2-7H,3-8H,4-9H,5-10H,6-11H,1- 12O-13H,1-14H,2-15H, 3-16H,4-17H,5-18H,6- 19H.@ SMD The Standard Molecular Data 2 SMD file) file format is defined in the SMD File Format version 4.3 documentation, dated 04-Feb-1987. The following is a sample SMD file produced using Chem3D Pro for cyclohexanol (the line numbers are added for purposes of discussion only). 2. SMD format - H. Bebak AV-IM-AM Bayer AG. Line 1 >STRT Cyclohexane Line 2 DTCR Chem3D 00000 05-MAY-92 12:32:26 Line 3 >CT Cyclohexan 00039 Line 4 19 19 (A2,5I2) (6I3) Line 5 C 0 0 0 Line 6 C 0 0 0 Line 7 C 0 0 0 Line 8 C 0 0 0 Line 9 C 0 0 0 Line 10 C 0 0 0 Line 11 H 0 0 0 Line 12 H 0 0 0 Line 13 H 0 0 0 Line 14 H 0 0 0 Line 15 H 0 0 0 Line 16 O 0 0 0 Line 17 H 0 0 0 Line 18 H 0 0 0 Line 19 H 0 0 0 640• File Formats <strong>CambridgeSoft</strong> Protein Data Bank Files
Line 20 H 0 0 0 Line 21 H 0 0 0 Line 22 H 0 0 0 Line 23 H 0 0 0 Line 24 1 2 1 Line 25 1 6 1 Line 26 1 12 1 Line 27 1 14 1 Line 28 2 3 1 Line 29 2 7 1 Line 30 2 15 1 Line 31 3 4 1 Line 32 3 8 1 Line 33 3 16 1 Line 34 4 5 1 Line 35 4 9 1 Line 36 4 17 1 Line 37 5 6 1 Line 38 5 10 1 Line 39 5 18 1 Line 40 6 11 1 Line 41 6 19 1 Line 42 12 13 1 Line 43 >CO ANGSTROEM 0020 Line 44 4 (3I10) Line 45 -6903 13566 -4583 Line 46 -14061 808 125 Line 47 -4424 -8880 7132 Line 48 7577 -12182 -1855 Line 49 14874 594 -6240 Line 50 5270 10234 -13349 Line 51 -18551 -4300 -8725 Line 52 -9815 -18274 9852 Line 53 4047 -17718 -10879 Line 54 19321 5600 2685 Line 55 10636 19608 -16168 Appendices <strong>ChemOffice</strong> 2005/Appendix File Formats • 641 Protein Data Bank Files
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