9 8 0 0 1 0 0 0 0 0 1 V2000 -1.2509 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 1 0 0 1 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 ^SCH3 M SBV 1 7 -6.5753 5.8946 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063097 > FLUKA > 64320 > SIGMA > M5308 > - > - > 16256186 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 -0.3597 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 1 0 0 1 7 1 0 0 0 7 11 1 0 0 0 8 6 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 11 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064441 > FLUKA > 01310 > - > - > - > - > 16256186 $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 -0.6324 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -2.5157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -0.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 -2.0443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 0.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -1.7239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -2.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 4 7 2 0 0 0 1 8 2 0 0 0 6 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 6 1 0 0 0 2 3 1 0 0 0 2 14 1 1 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 ^SCH3 M SBV 1 17 -9.8855 6.3065 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06858379 > FLUKA > 99151 > - > - > - > - > 16256186 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 5.8708 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -6.5542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -5.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -5.9708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9000 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -4.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -6.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -7.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7208 -6.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -7.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 6 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 1 2 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 11 1 0 0 0 0 15 11 1 0 0 0 0 2 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065586 > ALDRICH > 408425 > FLUKA > 15462 > - > - > 16256186 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 -1.3645 1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 0.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 1.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -0.1777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 1.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 0.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 1.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 1.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -0.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 1.0610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 1.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -1.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -0.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 3 5 2 0 2 6 1 1 4 7 1 0 1 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 12 13 2 0 9 14 2 0 15 16 1 0 8 15 1 0 6 22 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 22 23 2 0 17 22 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 ^SCH3 M SBV 1 16 0.7144 -0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 17 18 19 20 21 22 23 M SBL 2 1 17 M SMT 2 Boc M SBV 2 17 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042760 > FLUKA > 15461 > - > - > - > - > 16256186 $$$$ 18 17 0 0 1 0 0 0 0 0 1 V2000 7.0598 -5.7237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4723 -5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -6.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 -7.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -7.8666 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0025 -8.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 -4.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2976 -5.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -5.5518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 -5.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 -5.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 -6.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -5.9643 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5357 -6.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -6.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 -7.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 -8.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 5 17 2 0 0 0 0 5 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065587 > FLUKA > 49874 > - > - > - > - > 16256186 $$$$ 29 29 0 0 1 0 0 0 0 0 1 V2000 2.7667 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -3.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0542 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -4.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6083 -3.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -3.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1625 -3.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 -2.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4500 -2.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5833 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5833 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2958 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2958 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 2 1 1 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 10 1 0 0 0 0 18 17 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 19 1 0 0 0 0 24 21 1 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 20 1 0 0 0 0 28 24 1 0 0 0 0 29 26 1 0 0 0 0 29 25 1 0 0 0 0 28 27 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038890 > ALDRICH > 346365 > FLUKA > 15133 > - > - > 16256186 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 5.1053 -7.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 -8.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8218 -9.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -9.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -7.9254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -7.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -6.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 -5.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -6.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9674 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 -5.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3964 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3964 -4.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 -4.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9674 -4.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 -7.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 -6.6857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 -9.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 16 1 1 0 0 0 0 16 17 1 0 0 0 0 3 18 2 0 0 0 0 19 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065124 > ALDRICH > 459240 > FLUKA > 96910 > - > - > 16256186 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.6069 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 1.0291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SMT 1 ^SCH3 M SBV 1 10 -5.6670 5.4119 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008681 > ALDRICH > A17900 > - > - > - > - > 16256186 $$$$ 26 28 0 0 1 0 0 0 0 0 1 V2000 6.0530 -6.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -6.0897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0530 -5.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -4.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 -5.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 -6.0908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -7.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 -8.0272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -8.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 -4.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 -4.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -4.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2075 -5.6645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0252 -5.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5085 -6.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3262 -6.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6606 -5.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -4.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -3.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 -4.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 -6.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 -6.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 -6.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 -7.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 6 25 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 1 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 G 8 7 SCH3 G 25 6 Fmoc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 1 M SMT 1 SCH3 M SBV 1 1 -0.2100 0.5100 M SAL 2 15 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 M SAL 2 2 25 26 M SBL 2 1 2 M SMT 2 Fmoc M SBV 2 2 0.5000 0.6300 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00062958 > FLUKA > 47329 > - > - > - > - > 16256186 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.3500 -6.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -5.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7789 -6.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 -5.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -4.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 -7.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -5.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -6.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -5.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002622 > FLUKA > 64330 > SIGMA > M9375 > - > - > 16256186 $$$$ 37 40 0 0 1 0 0 0 0 0 1 V2000 5.4629 -3.6229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9637 -3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 -2.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4551 -3.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -3.3239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 -3.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 -4.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -3.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4943 -3.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0138 -3.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0138 -2.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4943 -2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -2.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -2.3952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4943 -1.7963 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5316 -2.3952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5316 -3.5931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4943 -4.1920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3281 -3.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9280 -3.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3818 -3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4443 -3.9022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0291 -4.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3281 -4.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9260 -4.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -4.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9260 -3.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9905 -2.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5068 -2.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -2.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -4.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -4.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -4.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -5.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 13 18 1 0 0 0 0 12 19 1 0 0 0 0 11 20 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 1 9 1 1 0 0 0 4 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 G 36 9 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 M SAL 1 2 36 37 M SBL 1 1 15 M SMT 1 Fmoc M SBV 1 15 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065665 > FLUKA > 47469 > - > - > - > - > 16256186 $$$$ 23 22 0 0 1 0 0 0 0 0 1 V2000 3.7898 -2.7881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3094 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -2.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -1.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -2.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 -3.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 -2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 -2.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 -2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0123 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0123 -4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4927 -4.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 -4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4927 -3.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4553 -3.1156 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 9.5301 -4.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4553 -2.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4553 -3.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8594 -3.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -2.4855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 1 0 0 0 6 22 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 15 17 1 0 0 0 0 12 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 9 10 2 0 0 0 0 22 23 1 0 0 0 0 G 22 6 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 7 M SMT 1 SCH3 M SBV 1 7 0.5200 -0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077939 > FLUKA > 64360 > - > - > - > - > 16256186 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.7070 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 1 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002620 > FLUKA > 64430 > - > - > - > - > 16256186 $$$$ 32 32 0 0 1 0 0 0 0 0 1 V2000 7.1792 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -4.0042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5917 -5.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -4.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 -4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -5.4458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7458 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -4.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -4.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6583 -4.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -7.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 -7.5542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -5.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -2.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6583 -7.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -7.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -7.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 6 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 1 2 0 0 0 0 11 12 2 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 6 2 0 0 0 0 15 6 1 0 0 0 0 16 7 1 0 0 0 0 18 24 1 0 0 0 0 19 17 1 0 0 0 0 20 13 1 0 0 0 0 21 12 1 0 0 0 0 22 3 1 0 0 0 0 23 3 1 0 0 0 0 24 16 1 0 0 0 0 25 18 1 0 0 0 0 26 19 2 0 0 0 0 27 19 1 0 0 0 0 28 21 1 0 0 0 0 29 20 1 0 0 0 0 30 27 2 0 0 0 0 31 26 1 0 0 0 0 32 30 1 0 0 0 0 13 11 1 0 0 0 0 32 31 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00235857 > FLUKA > 75599 > - > - > - > - > 16256186 $$$$ 25 25 0 0 1 0 0 0 0 0 1 V2000 4.1771 -1.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -1.1064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1771 -0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 0.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 -0.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -1.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -3.3381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 -4.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 -1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 -2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 -1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 -3.2459 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2389 -3.9608 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4754 -3.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -0.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3808 -1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -1.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 12 13 2 0 0 0 0 3 5 1 0 0 0 0 13 14 1 0 0 0 0 2 6 1 6 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 1 7 1 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 6 24 1 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 10 11 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 19 24 1 0 0 0 0 G 24 6 Boc M CHG 2 16 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 19 20 21 22 23 24 25 M SBL 1 1 14 M SMT 1 Boc M SBV 1 14 0.4000 -0.7500 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038123 > FLUKA > 15134 > - > - > - > - > 16256186 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 0.9049 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 1.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 0.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 -1.9899 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 -1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 1.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 0.1298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 4 2 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065123 > FLUKA > 96912 > - > - > - > - > 16256186 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 0.0050 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -0.5446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -1.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 0.9507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 0.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 17 1 0 0 0 2 6 1 1 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 17 18 1 0 0 0 1 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 19 M SMT 1 OCH3 M SBV 1 19 -6.7540 3.8573 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00145551 > FLUKA > 96915 > - > - > - > - > 16256186 $$$$ 26 28 0 0 1 0 0 0 0 0 1 V2000 -1.1748 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 0.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -0.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 0.6904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 -1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -0.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 1 5 1 1 2 6 2 0 7 4 1 0 8 7 1 0 9 8 1 0 5 25 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 10 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 11 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 12 22 1 0 13 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 M SAL 1 2 25 26 M SBL 1 1 9 M SMT 1 Fmoc M SBV 1 9 -0.7121 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037134 > FLUKA > 47634 > - > - > - > - > 16256186 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 0.1780 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.4784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 1.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -1.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 1.0935 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 1 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 7 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SMT 1 ^SCH3 M SBV 1 10 -5.8043 5.4358 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00069962 > FLUKA > 88616 > - > - > - > - > 16256186 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0680 0.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 0.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 0.8957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 3 7 1 6 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 2 0 0 0 8 13 1 0 0 0 6 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 -6.0507 3.8023 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 14 M SMT 2 ^SCH3 M SBV 2 14 -6.4066 4.4196 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038256 > FLUKA > 15132 > - > - > - > - > 16256186 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 5.6400 -7.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -6.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -5.7574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0525 -5.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -5.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8014 -5.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -7.9032 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6400 -8.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -7.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -8.4876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 6 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002621 > FLUKA > 64435 > - > - > - > - > 16256186 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 1 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063093 > SIGMA > M1126 > - > - > - > - > 16256186 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.3544 -1.6715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8740 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 -1.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -0.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -1.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -1.6537 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7661 -1.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -2.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00025079 > FLUKA > 64410 > SIGMA > M0751 > - > - > 16256186 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 2.8318 -5.5601 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6864 -5.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 -6.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 -6.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 -5.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 -5.0394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3771 -4.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 -6.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 -4.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 -5.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 7 10 1 6 0 0 0 11 1 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066020 > FLUKA > 64400 > SIGMA > M0876 > - > - > 16256186 $$$$ 12 10 0 0 1 0 0 0 0 0 1 V2000 7.2542 -6.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -6.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -4.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -5.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -4.8566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1990 -5.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 -4.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -3.9046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 -6.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6279 -5.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -5.2691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 5 8 1 6 0 0 0 6 9 2 0 0 0 0 10 7 1 0 0 0 0 1 2 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012491 > ALDRICH > 860409 > FLUKA > 64370 > - > - > 16256186 $$$$ 13 11 0 0 1 0 0 0 0 0 1 V2000 8.2500 -7.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -7.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -6.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -6.5774 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -6.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 -6.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -6.1649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1948 -6.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9092 -6.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 -5.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1948 -7.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6237 -6.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3382 -6.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 1 6 0 0 0 8 11 2 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012508 > ALDRICH > 220671 > FLUKA > 64350 > - > - > 16256186 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 6 8 2 0 5 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063096 > FLUKA > 64340 > SIGMA > M9500 > - > - > 16256186 $$$$