16 17 0 0 0 0 0 0 0 0 1 V2000 5.9083 -5.6583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4458 -7.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6333 -6.7583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2042 -6.6917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4458 -6.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -4.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -7.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -6.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -7.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -6.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -7.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -5.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -5.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 1 8 1 1 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 4 1 0 0 0 0 3 12 1 6 0 0 0 4 13 1 6 0 0 0 2 14 1 1 0 0 0 11 3 1 0 0 0 0 10 2 1 0 0 0 0 9 2 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074723 > FLUKA > 06651 > - > - > - > - > 16243730 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -3.1072 -0.2062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 0.0773 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012912 > ALDRICH > B79803 > FLUKA > 09295 > - > - > 16243730 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 3.7417 -6.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -6.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -7.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -7.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -7.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -8.6583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1083 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -5.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 12 2 0 0 0 0 10 9 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 11 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012991 > FLUKA > 07772 > - > - > - > - > 16243730 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 0.4520 0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 1.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -0.0430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -1.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 -0.7835 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 -1.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 0.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -0.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -0.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012993 > ALDRICH > 168343 > FLUKA > 07672 > - > - > 16243730 $$$$ 4 2 0 0 0 0 0 0 0 0 1 V2000 -1.6174 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 0.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 CH3NH2 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 3 4 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012849 > ALDRICH > 241016 > FLUKA > 65600 > - > - > 16243730 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -0.4316 3.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 2.2144 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 3.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -3.8603 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012886 > ALDRICH > B65705 > FLUKA > 36838 > - > - > 16243730 $$$$ 16 12 0 0 0 0 0 0 0 0 1 V2000 -1.2721 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 0.6964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 0.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 0.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -0.6964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 -0.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -0.6714 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 -0.6382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -0.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 11 12 13 14 15 16 M SMT 1 • 3HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012918 > ALDRICH > 233994 > - > - > - > - > 16243730 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 5.8875 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -6.0625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2917 -7.3417 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -7.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -8.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -7.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -8.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -8.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 -5.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -5.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 11 1 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 4 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 7 1 0 0 0 0 14 13 2 0 0 0 0 14 8 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043241 > FLUKA > 03310 > - > - > - > - > 16243730 $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 -5.1605 -0.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 -0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -0.5758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 -0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -0.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -0.5758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 0.5758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -0.1633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012889 > ALDRICH > T5033 > FLUKA > 90461 > - > - > 16243730 $$$$ 16 14 0 0 0 0 0 0 0 0 1 V2000 6.1750 -5.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -5.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -7.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -7.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -6.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -6.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -7.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 -6.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 -6.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -5.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -4.8137 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7144 -8.1113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0011 -8.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -8.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -4.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -4.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012482 > FLUKA > 87890 > - > - > - > - > 16243730 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 2.9797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 2.9797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 2.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 2.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 -2.9797 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083503 > ALDRICH > 375683 > SIGMA > T2033 > - > - > 16243730 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -1.5078 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 1.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -0.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -1.1388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 6 2 0 0 0 4 5 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 2 4 2 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013002 > ALDRICH > 78460 > SIGMA > P1519 > - > - > 16243730 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -0.1721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012893 > ALDRICH > P6513 > FLUKA > 77905 > - > - > 16243730 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 1.2716 3.2727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 2.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 2.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -3.2727 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00034953 > ALDRICH > 159271 > - > - > - > - > 16243730 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7158 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -0.0776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012959 > ALDRICH > 327115 > FLUKA > 89648 > - > - > 16243730 $$$$ 9 6 0 0 0 0 0 0 0 0 1 V2000 3.6987 0.2650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -0.5085 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 0.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 0.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012527 > ALDRICH > 33220 > - > - > - > - > 16243730 $$$$ 10 7 0 0 0 0 0 0 0 0 1 V2000 2.1083 -5.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -5.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -5.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -5.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -4.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -3.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012526 > FLUKA > 32810 > - > - > - > - > 16243730 $$$$ 9 6 0 0 0 0 0 0 0 0 1 V2000 4.6998 -2.6772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -2.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 -2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 -2.6772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -3.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -3.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -3.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -3.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012525 > ALDRICH > D23807 > - > - > - > - > 16243730 $$$$ 4 2 0 0 0 0 0 0 0 0 1 V2000 -1.6174 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 0.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 CH3NH2 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 3 4 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012849 > ALDRICH > M0505 > FLUKA > 65600 > - > - > 16243730 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -0.5970 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -0.1728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -0.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 0.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 CH3ONH2 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012951 > ALDRICH > 226904 > FLUKA > 67546 > - > - > 16243730 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 3.1375 -3.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -3.6833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -5.1583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -5.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -6.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -5.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -6.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -4.8247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -3.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 -6.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 -6.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -5.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -7.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 -4.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -6.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -6.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 10 11 2 0 0 0 0 16 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012556 > SIGMA-ALDRICH > 222488 > ALDRICH > N9125 > - > - > 16243730 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -1.9306 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.2275 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 0.0931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 11 13 1 0 0 0 10 14 1 0 0 0 6 15 1 0 0 0 5 16 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012960 > ALDRICH > 380369 > SIGMA > T6269 > - > - > 16243730 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -1.9306 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.2275 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 0.0931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 11 13 1 0 0 0 10 14 1 0 0 0 6 15 1 0 0 0 5 16 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012960 > ALDRICH > 89585 > SIGMA > T6269 > - > - > 16243730 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -2.5797 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 -0.0590 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012521 > ALDRICH > D145203 > FLUKA > 39390 > - > - > 16243730 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -3.0048 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 -1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 0.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 1.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -0.8254 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 7 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 9 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 4 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012480 > ALDRICH > 75517 > - > - > - > - > 16243730 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -1.9414 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6534 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 0.6188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2269 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5149 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3654 -1.0742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 7 12 2 0 0 0 1 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 3 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 13 M SMT 1 ^NO2 M SBV 1 13 -7.7182 5.3009 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 16 17 18 M SBL 2 1 16 M SMT 2 NO2 M SBV 2 16 -7.0062 4.0677 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274419 > SIGMA > D6678 > - > - > - > - > 16243730 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7787 1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 1.7965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 -0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 -0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 0.8035 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 1 2 5 1 6 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063602 > ALDRICH > P22370 > - > - > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.7680 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 0.5160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -0.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -7.1796 4.3560 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -6.1116 4.1504 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012854 > ALDRICH > 178608 > - > - > - > - > 16243730 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -3.0598 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 0.1805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -6.9307 7.8354 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 OCH3 M SBV 2 13 -7.6427 7.0132 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00069253 > ALDRICH > D114 > - > - > - > - > 16243730 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -0.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -0.2151 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012852 > ALDRICH > B5136 > - > - > - > - > 16243730 $$$$ 15 13 0 0 0 0 0 0 0 0 1 V2000 4.5043 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5828 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 -3.3990 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4687 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -2.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 -2.4252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4753 -3.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9950 -3.2377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012862 > ALDRICH > 285633 > - > - > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.5700 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -4.0490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 -2.8500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6484 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 -2.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 -4.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -3.7627 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 3 11 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056126 > ALDRICH > C4265 > - > - > - > - > 16243730 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 -1.4468 2.1677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 2.1218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 -0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9269 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 -2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -2.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -0.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9205 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 0.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 2.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 1.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 2.2294 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 1 3 1 0 4 6 1 0 3 5 1 0 5 6 1 0 7 2 1 0 1 23 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 8 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 9 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 10 20 1 0 11 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 25 26 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 2 23 24 M SBL 1 1 7 M SMT 1 ^Fmoc M SBV 1 7 0.7708 0.4528 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 25 26 M SMT 2 • HBr M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863043 > ALDRICH > 47544 > - > - > - > - > 16243730 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 1.2919 -2.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -3.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -4.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -3.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -2.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -2.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -3.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -4.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -4.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -5.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -2.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6306 -3.4274 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.6306 -2.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6306 -4.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6806 -3.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 -3.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -2.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 -2.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 -3.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 -4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 -4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 -3.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012557 > ALDRICH > 284807 > SIGMA > M8011 > - > - > 16243730 $$$$ 9 6 0 0 0 0 0 0 0 0 1 V2000 3.6987 0.2650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -0.5085 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 0.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 0.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012527 > ALDRICH > C8561 > - > - > - > - > 16243730 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 7.4843 -5.6512 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.4843 -6.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 -4.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 -5.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3065 -5.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 -6.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -5.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -4.7665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -5.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -5.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 9 10 1 0 0 0 0 1 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013109 > FLUKA > 05083 > - > - > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 1.7288 -0.2516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -5.5675 4.5898 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012900 > ALDRICH > 184802 > FLUKA > 73646 > - > - > 16243730 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 0.4842 -0.1399 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 8 6 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 3 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 -6.4691 3.5847 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674535 > ALDRICH > 68054 > - > - > - > - > 16243730 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.2047 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 0.0924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 -0.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 0.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 0.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 0.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012992 > ALDRICH > 186384 > FLUKA > 07780 > SIGMA > D4790 > 16243730 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 7.2000 -3.3375 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.5152 -4.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -4.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -3.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4774 -2.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -2.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 -4.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -4.4649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0635 -4.5521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0531 -3.3646 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.6319 -4.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -3.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -3.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -5.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1557 -4.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 -4.5882 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1949 -4.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7145 -4.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2342 -4.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1557 -3.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 -5.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1949 -5.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 -5.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 12 1 0 0 0 0 12 8 1 0 0 0 0 3 9 1 0 0 0 0 4 13 1 6 0 0 0 9 14 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 10 1 0 0 0 0 10 5 1 0 0 0 0 10 6 1 0 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 6 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 15 20 2 0 0 0 0 21 16 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 11 15 1 0 0 0 0 M CHG 2 1 -1 10 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083234 > SIGMA > A5181 > - > - > - > - > 16243730 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.0715 -0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 0.3268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9269 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 -0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 -0.0226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 3 10 1 0 0 0 3 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 12 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274037 > SIGMA > D200 > - > - > - > - > 16243730 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 -0.9876 -0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 -0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -1.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -0.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 1.0344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -0.4414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 7 1 0 0 0 7 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 1 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -7.8441 4.7062 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052003 > ALDRICH > M20404 > FLUKA > 32715 > - > - > 16243730 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.1762 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -1.4395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 0.1659 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 8 12 1 0 0 0 2 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00211071 > FLUKA > 07963 > - > - > - > - > 16243730 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -2.4115 -0.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 -0.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 0.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 1.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 0.5573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8285 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 -0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 1.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 2.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 2.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -0.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 1 23 1 0 0 0 0 6 7 1 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 G 23 1 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 2 23 24 M SBL 1 1 4 M SMT 1 Fmoc M SBV 1 4 0.5100 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863044 > ALDRICH > 47556 > - > - > - > - > 16243730 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -8.6917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -5.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -7.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -7.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 9 2 0 0 0 0 5 3 1 0 0 0 0 6 11 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 11 4 1 0 0 0 0 10 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012860 > ALDRICH > 205214 > FLUKA > 16455 > - > - > 16243730 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.1744 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035193 > ALDRICH > 560529 > - > - > - > - > 16243730 $$$$ 26 26 0 0 0 0 0 0 0 0 1 V2000 -1.9250 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 1.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -1.0083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.9250 0.9292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6750 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -2.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 2.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 0.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 7 10 2 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 1 2 0 0 0 0 13 3 2 0 0 0 0 14 3 2 0 0 0 0 15 7 1 0 0 0 0 16 5 2 0 0 0 0 17 3 1 0 0 0 0 18 3 1 0 0 0 0 19 10 1 0 0 0 0 20 21 1 0 0 0 0 21 19 2 0 0 0 0 22 4 1 0 0 0 0 23 26 1 0 0 0 0 24 20 1 0 0 0 0 25 9 1 0 0 0 0 26 25 1 0 0 0 0 11 5 1 0 0 0 0 9 7 1 0 0 0 0 20 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149653 > FLUKA > 85030 > - > - > - > - > 16243730 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.9853 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -0.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -0.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 0.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -0.2245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 11 6 1 0 0 0 11 10 2 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274058 > ALDRICH > M199 > - > - > - > - > 16243730 $$$$ 14 10 0 0 0 0 0 0 0 0 1 V2000 -1.0305 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 0.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 -1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 0.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 1.4266 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 0.5930 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -0.3523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 -1.4266 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 5 9 1 0 0 0 4 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012970 > FLUKA > 86722 > - > - > - > - > 16243730 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -1.6906 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 -0.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -0.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -0.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 -0.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -1.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 0.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 14 17 2 0 0 0 15 18 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042025 > FLUKA > 07665 > - > - > - > - > 16243730 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.9039 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 1.6244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -1.6244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -0.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -0.5471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -0.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 0.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -1.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 6 2 0 8 7 1 0 1 9 1 0 10 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013003 > ALDRICH > 154334 > FLUKA > 33390 > - > - > 16243730 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 4.2495 -2.7771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 -2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -2.4771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 -2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3672 -2.7771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 -4.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 -3.9148 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012515 > ALDRICH > B38503 > FLUKA > 14645 > - > - > 16243730 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3280 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 0.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 0.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -1.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -0.5946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 9 10 1 0 0 0 7 10 2 0 0 0 4 5 1 0 0 0 8 9 2 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012549 > ALDRICH > A59522 > FLUKA > 08240 > - > - > 16243730 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 3.8279 0.5356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 0.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 -0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 1.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 0.5356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 -0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 -0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 0.4784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 2 0 1 5 1 0 2 6 2 0 2 7 1 0 7 8 2 0 6 9 1 0 8 10 1 0 10 11 1 0 9 10 2 0 12 13 1 0 12 14 1 0 14 13 1 0 15 13 1 0 16 15 1 0 15 17 1 0 15 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01090985 > ALDRICH > 76634 > - > - > - > - > 16243730 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 3.8344 -3.5333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -3.2333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9128 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4324 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 -3.5333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 -3.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2012 -3.2481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012517 > ALDRICH > 122564 > - > - > - > - > 16243730 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 -2.4723 -0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 -0.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012913 > ALDRICH > 142549 > - > - > - > - > 16243730 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 1.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 1.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -2.7151 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012891 > FLUKA > 75961 > - > - > - > - > 16243730 $$$$ 15 10 0 0 0 0 0 0 0 0 1 V2000 -5.3666 -0.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 -0.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -0.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 1.0527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 0.6660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 -0.2363 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 -1.0527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192463 > ALDRICH > 14523 > - > - > - > - > 16243730 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 4.1446 -6.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0465 -6.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 -6.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2759 -6.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -6.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5053 -6.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7627 -6.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4733 -6.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -5.4378 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -10.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -9.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -9.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -8.7604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6100 -9.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -9.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 -10.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -10.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -10.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -10.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -10.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 -9.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 -8.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -7.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 -7.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -6.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 -6.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 7 2 1 0 0 0 0 9 10 1 0 0 0 0 7 8 1 0 0 0 0 1 26 1 0 0 0 0 2 4 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 3 5 1 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 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 G 26 1 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 5 M SMT 1 Fmoc M SBV 1 5 0.7200 0.5300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863042 > ALDRICH > 47543 > - > - > - > - > 16243730 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.4584 2.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 2.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 -0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 -1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 -2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 -2.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -2.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -1.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 2.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 1.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.9595 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 20 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 5 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 7 17 1 0 8 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 22 23 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SAL 1 2 20 21 M SBL 1 1 4 M SMT 1 ^Fmoc M SBV 1 4 0.7708 0.4528 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SMT 2 • HBr M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863041 > ALDRICH > 47542 > - > - > - > - > 16243730 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 -1.1675 2.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 2.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 2.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 -0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 -1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 -2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5821 -2.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -2.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 -1.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 2.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 1.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 2.0454 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 1 3 1 0 4 6 1 0 3 5 1 0 5 6 1 0 1 22 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 9 19 1 0 10 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 24 25 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 M SAL 1 2 22 23 M SBL 1 1 6 M SMT 1 ^Fmoc M SBV 1 6 0.7708 0.4528 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 24 25 M SMT 2 • HBr M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863040 > ALDRICH > 47541 > - > - > - > - > 16243730 $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 -0.6958 0.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8375 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 10 1 0 0 0 0 14 4 2 0 0 0 0 15 4 1 0 0 0 0 16 3 2 0 0 0 0 17 3 1 0 0 0 0 18 5 2 0 0 0 0 19 5 1 0 0 0 0 20 18 1 0 0 0 0 21 17 2 0 0 0 0 22 16 1 0 0 0 0 23 15 2 0 0 0 0 24 14 1 0 0 0 0 25 19 2 0 0 0 0 26 21 1 0 0 0 0 27 25 1 0 0 0 0 28 23 1 0 0 0 0 26 22 2 0 0 0 0 27 20 2 0 0 0 0 28 24 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631655 > FLUKA > 00430 > - > - > - > - > 16243730 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.3746 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -0.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 -0.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 0.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 0.6807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -0.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -1.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 0.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 1.3164 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 8 11 1 0 0 0 4 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -3.9455 3.2025 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00034832 > ALDRICH > M1641 > - > - > - > - > 16243730 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 5.5458 -7.3458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -7.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -6.3282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0575 -5.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 -6.3268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -6.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -7.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012544 > ALDRICH > A63805 > - > - > - > - > 16243730 $$$$ 34 34 0 0 0 0 0 0 0 0 1 V2000 -5.8380 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -0.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2669 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2669 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 -0.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -0.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -0.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 -0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 0.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 0.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 1.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 1.1504 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 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 1 10 2 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 1 1 0 0 0 9 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 9 1 0 0 0 5 20 1 0 0 0 20 21 1 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 25 24 1 0 0 0 26 25 1 0 0 0 27 26 1 0 0 0 28 27 1 0 0 0 23 29 2 0 0 0 27 30 2 0 0 0 25 31 1 0 0 0 25 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035086 > ALDRICH > A0424 > - > - > - > - > 16243730 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.3973 -0.3805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 8 1 0 0 0 6 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 -5.2115 4.5898 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012863 > ALDRICH > 191434 > FLUKA > 73164 > - > - > 16243730 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -0.6010 2.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 5.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 3.3701 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -5.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012496 > ALDRICH > D125202 > FLUKA > 38330 > - > - > 16243730 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 7.8292 -6.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -6.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -8.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 9 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035497 > ALDRICH > 330450 > FLUKA > 89650 > - > - > 16243730 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -2.8867 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -0.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -0.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 0.3390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 CH3CH2CH2NH2 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 5 6 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012911 > ALDRICH > 242543 > - > - > - > - > 16243730 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 5.6615 -2.7833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1811 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -2.4833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -3.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 -3.5335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012519 > ALDRICH > D87201 > FLUKA > 31820 > - > - > 16243730 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 1 5 2 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008179 > ALDRICH > 06720 > - > - > - > - > 16243730 $$$$ 5 2 0 0 0 0 0 0 0 0 1 V2000 -1.6801 -0.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -0.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 0.4254 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -0.4254 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040377 > ALDRICH > 66770 > - > - > - > - > 16243730 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.2406 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -0.4020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013024 > ALDRICH > C24450 > - > - > - > - > 16243730 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -0.5214 0.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 0.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 1.1488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -0.4556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 4 7 2 0 0 0 8 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012975 > ALDRICH > 78450 > - > - > - > - > 16243730 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.1122 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 0.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 0.8406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 -0.8081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -0.8035 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.0160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 5 9 1 0 10 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 10 11 12 13 14 M SMT 1 • H2SO4 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013004 > ALDRICH > 24240 > - > - > - > - > 16243730 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 2.1447 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -0.8596 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 2 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012995 > ALDRICH > 116637 > FLUKA > 13621 > - > - > 16243730 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -2.1715 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -0.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 0.1559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 4 6 1 0 7 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012516 > ALDRICH > D141208 > FLUKA > 24362 > - > - > 16243730 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 0.5566 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -0.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 0.1129 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 1 0 5 3 1 0 6 5 1 0 5 7 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012534 > ALDRICH > D142409 > FLUKA > 24367 > - > - > 16243730 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 8.1750 -6.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -6.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -7.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -6.6567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8857 -7.0761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4380 -6.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 -7.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2056 -6.7316 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8933 -6.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 -5.5773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6979 -5.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -5.8945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7215 -5.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 5 9 1 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074743 > ALDRICH > 153818 > FLUKA > 06652 > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 2.0725 3.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 2.2913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.3947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 4.3947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 3.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 0.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 3.2729 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 -4.3947 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007824 > ALDRICH > 217859 > - > - > - > - > 16243730 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -2.0271 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1139 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0271 -0.1399 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -7.6265 4.2288 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00136280 > ALDRICH > 225967 > - > - > - > - > 16243730 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 5.6125 -6.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0292 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -6.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -7.3167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -6.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -8.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -8.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -7.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 7 15 1 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 3 2 0 0 0 0 14 3 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 10 2 0 0 0 0 18 9 1 0 0 0 0 19 14 2 0 0 0 0 20 13 1 0 0 0 0 21 12 2 0 0 0 0 22 17 1 0 0 0 0 23 21 1 0 0 0 0 24 20 2 0 0 0 0 25 6 1 0 0 0 0 16 23 2 0 0 0 0 19 24 1 0 0 0 0 18 22 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095544 > FLUKA > 00589 > - > - > - > - > 16243730 $$$$ 29 30 0 0 0 0 0 0 0 0 1 V2000 -1.5542 0.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9292 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 18 1 0 0 0 0 10 2 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 3 2 0 0 0 0 14 3 1 0 0 0 0 15 5 2 0 0 0 0 16 5 1 0 0 0 0 17 7 1 0 0 0 0 18 20 1 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 21 15 1 0 0 0 0 22 14 2 0 0 0 0 23 13 1 0 0 0 0 24 12 2 0 0 0 0 25 11 1 0 0 0 0 26 16 2 0 0 0 0 27 22 1 0 0 0 0 28 26 1 0 0 0 0 29 24 1 0 0 0 0 27 23 2 0 0 0 0 28 21 2 0 0 0 0 29 25 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863746 > FLUKA > 00588 > - > - > - > - > 16243730 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.8792 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -1.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 -0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 -0.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -0.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 1.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 0.4055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 0 15 2 1 0 15 3 1 1 16 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 4 9 1 1 5 10 1 0 5 7 1 0 6 8 1 0 6 10 1 0 5 11 1 6 6 12 1 6 9 13 1 0 9 14 1 0 15 16 1 0 17 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072023 > ALDRICH > 390593 > - > - > - > - > 16243730 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.5231 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 0.8234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -0.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012856 > ALDRICH > 316288 > - > - > - > - > 16243730 $$$$ 16 13 0 0 0 0 0 0 0 0 1 V2000 5.6749 -1.7812 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6749 -1.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 -2.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2749 -1.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -1.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -3.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 -3.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 -3.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -2.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 -2.7056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -2.4056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -2.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -2.7056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799507 > ALDRICH > 467383 > - > - > - > - > 16243730 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.7750 -7.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -7.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -7.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -8.6583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1083 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -5.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -9.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 10 2 0 0 0 0 8 7 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 4 1 0 0 0 0 9 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012990 > FLUKA > 07775 > - > - > - > - > 16243730 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.7362 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 1.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -1.3641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 0.0877 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 9 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167586 > ALDRICH > 133515 > FLUKA > 74515 > - > - > 16243730 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -0.4793 1.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 3.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -3.6860 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00034860 > ALDRICH > 416460 > - > - > - > - > 16243730 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -1.6129 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -0.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -0.6948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -0.2823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 5 6 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012478 > ALDRICH > T72761 > FLUKA > 92270 > - > - > 16243730 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.6948 -2.9024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1752 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -3.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -3.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -3.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2536 -3.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2536 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 -2.3024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -2.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -2.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013023 > ALDRICH > 176885 > - > - > - > - > 16243730 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 -0.8064 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 1.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 1.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 1.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 1.6872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 -0.7835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 -1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 0.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -1.6887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012971 > ALDRICH > 219223 > FLUKA > 07765 > - > - > 16243730 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -0.4316 3.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 2.2144 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 3.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -3.8603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012887 > ALDRICH > C40200 > FLUKA > 23035 > - > - > 16243730 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.2396 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -0.1105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012958 > ALDRICH > 133310 > FLUKA > 10415 > - > - > 16243730 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 8.6108 -3.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1304 -3.1335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -3.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -3.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 -3.3516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6102 -3.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -3.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -3.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0514 -3.3514 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 -2.7516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012877 > ALDRICH > 279110 > - > - > - > - > 16243730 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -3.9908 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012500 > ALDRICH > 268151 > - > - > - > - > 16243730 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -3.9908 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012500 > ALDRICH > 90350 > - > - > - > - > 16243730 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 -0.0878 1.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 1.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 1.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -0.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 1.3149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 -1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 -1.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042038 > ALDRICH > 409758 > - > - > - > - > 16243730 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.8875 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -5.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -5.1358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6067 -3.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 -4.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6452 -4.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -4.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9600 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -3.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -4.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 -3.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -3.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 -4.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -4.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -5.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 7 8 1 0 0 0 0 4 11 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 1 2 1 0 0 0 0 10 11 2 0 0 0 0 4 5 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 10 3 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 6 7 2 0 0 0 0 3 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012536 > ALDRICH > A55608 > - > - > - > - > 16243730 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -1.9648 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 0.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 0.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -0.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 0.7322 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150103 > SIGMA-ALDRICH > 345555 > - > - > - > - > 16243730 $$$$ 18 13 0 0 0 0 0 0 0 0 1 V2000 1.9628 -3.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -3.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -2.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -3.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -3.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 -3.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6393 -2.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 -3.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 -3.8161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0867 -2.8318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6063 -2.5318 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2849 -2.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7652 -3.2536 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3916 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9112 -2.9849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012890 > ALDRICH > 161969 > - > - > - > - > 16243730 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -2.3802 0.1881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -0.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -0.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 0.2230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 6 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 1 2 3 4 5 6 M SMT 1 FCH2CH2NH2 • xHCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008161 > ALDRICH > 429058 > - > - > - > - > 16243730 $$$$ 8 5 0 0 0 0 0 0 0 0 1 V2000 -3.5142 0.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -0.2483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 0.3352 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -0.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 0.0773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 NH2CH2CH2NH2 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 5 6 7 8 M SMT 2 • 2HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012524 > ALDRICH > 195804 > FLUKA > 03580 > - > - > 16243730 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -3.9249 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -0.0184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 0.0165 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5449 0.8133 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9248 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013128 > ALDRICH > 317837 > - > - > - > - > 16243730 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.6403 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -0.6362 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012853 > ALDRICH > 225169 > - > - > - > - > 16243730 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.2396 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -0.1105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012958 > ALDRICH > A8524 > FLUKA > 10415 > - > - > 16243730 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 4.5826 -3.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -3.1970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -3.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -3.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -3.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -3.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -4.2411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -3.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 -4.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -3.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 7 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008190 > ALDRICH > 180394 > - > - > - > - > 16243730 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.0168 4.9203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 5.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 5.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 3.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 4.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 4.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -1.2245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -5.6729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035466 > ALDRICH > 394319 > - > - > - > - > 16243730 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1862 -0.5782 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 3 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -7.0309 5.7242 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012858 > ALDRICH > 191663 > - > - > - > - > 16243730 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.5875 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 0.8234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.9578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012857 > ALDRICH > 134996 > - > - > - > - > 16243730 $$$$ 10 7 0 0 0 0 0 0 0 0 1 V2000 -4.0271 0.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -0.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 0.6230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 -0.6230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012528 > ALDRICH > 247731 > - > - > - > - > 16243730 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 5.6359 -3.4406 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1612 -3.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6756 -3.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 -2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 -2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 -3.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 -3.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2003 -3.7425 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -2.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0341 -2.7625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040376 > ALDRICH > 453064 > - > - > - > - > 16243730 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.9486 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 -0.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -0.3612 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012555 > ALDRICH > 262315 > - > - > - > - > 16243730 $$$$ 31 32 0 0 0 0 0 0 0 0 1 V2000 -1.7833 0.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0542 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -1.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 18 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 3 2 0 0 0 0 13 3 1 0 0 0 0 14 5 2 0 0 0 0 15 5 1 0 0 0 0 16 4 2 0 0 0 0 17 7 1 0 0 0 0 18 20 1 0 0 0 0 19 17 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 19 1 0 0 0 0 23 15 2 0 0 0 0 24 14 1 0 0 0 0 25 13 2 0 0 0 0 26 12 1 0 0 0 0 27 11 2 0 0 0 0 28 16 1 0 0 0 0 29 27 1 0 0 0 0 30 26 2 0 0 0 0 31 23 1 0 0 0 0 30 25 1 0 0 0 0 31 24 2 0 0 0 0 29 28 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01632434 > FLUKA > 00590 > - > - > - > - > 16243730 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -4.0139 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 1 8 1 0 0 0 1 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 11 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 17 20 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00034861 > ALDRICH > 199818 > - > - > - > - > 16243730 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.7157 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4310 -0.3805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 5 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 -6.2832 4.5898 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012845 > ALDRICH > 221910 > FLUKA > 00655 > - > - > 16243730 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.4314 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -0.1571 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 3 11 1 0 0 0 2 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00067697 > ALDRICH > 334782 > - > - > - > - > 16243730 $$$$ 25 23 0 0 0 0 0 0 0 0 1 V2000 -4.3994 0.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 -0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 -0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 0.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 0.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 1.1509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 0.5923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 -2.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 -1.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -2.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 2 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 8 14 2 0 0 0 13 15 1 0 0 0 7 16 1 0 0 0 10 17 1 0 0 0 3 18 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150104 > ALDRICH > 861510 > - > - > - > - > 16243730 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 -0.3707 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.0654 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 2 9 1 0 0 0 7 10 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 18 8 1 0 0 0 19 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 10 25 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012629 > ALDRICH > 161896 > - > - > - > - > 16243730 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.4656 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 1.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 1.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 1.8992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 0.6102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 1.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -0.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -1.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -0.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 10 14 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 15 2 0 0 0 21 19 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00050837 > ALDRICH > 394122 > - > - > - > - > 16243730 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.8563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 2 11 1 0 6 11 2 0 1 2 1 0 12 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051984 > ALDRICH > 177350 > - > - > - > - > 16243730 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -0.8333 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 0.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -0.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 0.1527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 CH3NHCH3 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012477 > ALDRICH > 126365 > FLUKA > 38960 > - > - > 16243730 $$$$ 22 17 0 0 0 0 0 0 0 0 1 V2000 -1.5341 0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 1.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -1.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 -1.0242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 1.8120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 0.9854 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 0.9854 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 0.1632 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.1632 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 -0.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -0.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 1 5 2 0 0 0 2 6 2 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 1 9 1 0 0 0 2 10 1 0 0 0 9 11 2 0 0 0 10 12 2 0 0 0 3 13 1 0 0 0 4 14 1 0 0 0 7 15 1 0 0 0 8 16 1 0 0 0 3 7 2 0 0 0 8 4 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 17 18 19 20 M SMT 1 • 4HCl M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 21 22 M SMT 2 • 2H2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150106 > ALDRICH > 458619 > - > - > - > - > 16243730 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.1415 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 1.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 0.5146 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -0.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -0.0085 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -4.5827 3.6964 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012962 > ALDRICH > 151602 > - > - > - > - > 16243730 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 4.9250 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -5.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -4.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -8.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -5.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 6 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 15 16 1 0 0 0 0 16 6 1 0 0 0 0 17 19 2 0 0 0 0 18 8 2 0 0 0 0 19 7 1 0 0 0 0 20 14 1 0 0 0 0 11 10 1 0 0 0 0 4 9 2 0 0 0 0 17 18 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192425 > ALDRICH > 401633 > - > - > - > - > 16243730 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 -2.4186 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -0.0650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 0.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -0.3475 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SMT 1 • HBr M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012498 > ALDRICH > 310905 > - > - > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.2981 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 1.1788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 0.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 0.6411 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 ^CF3 M SBV 1 8 0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007897 > ALDRICH > 172871 > - > - > - > - > 16243730 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 6.7875 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -6.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -6.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -7.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -7.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -7.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -7.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -7.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 11 3 2 0 0 0 0 12 4 2 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 15 14 2 0 0 0 0 16 13 2 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 19 9 1 0 0 0 0 11 15 1 0 0 0 0 5 8 2 0 0 0 0 12 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150061 > ALDRICH > P13002 > - > - > - > - > 16243730 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 1.5181 0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -0.1886 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5181 1.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 -0.9021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 -0.6011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 0.5219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 1.0320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5156 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 8 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 ^CF3 M SBV 1 3 -8.3413 2.4568 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043278 > ALDRICH > 210080 > FLUKA > 65765 > - > - > 16243730 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -3.0216 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 0.3804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 2.0316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 2.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -1.2069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -2.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -0.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -1.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -1.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 6 14 1 0 0 0 11 15 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 16 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013113 > ALDRICH > D16207 > - > - > - > - > 16243730 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -1.2462 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 8 12 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 12 17 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012518 > ALDRICH > 291366 > - > - > - > - > 16243730 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.8936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3410 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 0.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 0.8936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012520 > ALDRICH > T85308 > - > - > - > - > 16243730 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.4672 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.5932 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 4 9 1 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143426 > ALDRICH > 532762 > - > - > - > - > 16243730 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 2.1535 -0.2031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012499 > ALDRICH > 127744 > FLUKA > 31740 > - > - > 16243730 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 -0.6494 2.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 1.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 1.5288 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 4.5541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 4.5541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 2.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -4.5541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012875 > ALDRICH > 180386 > FLUKA > 91726 > - > - > 16243730 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.5938 -3.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0517 -2.9362 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -3.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -3.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -3.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -3.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -2.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -3.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -3.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 3 9 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 G 16 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -0.6000 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216598 > ALDRICH > 432806 > - > - > - > - > 16243730 $$$$ 29 30 0 0 0 0 0 0 0 0 1 V2000 -1.7100 -1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 -1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 -1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -0.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 -1.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 0.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 1.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -0.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 -1.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -0.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 0.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 1 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 7 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 8 2 0 5 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 22 27 1 0 27 28 2 0 27 29 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082459 > ALDRICH > 243884 > - > - > - > - > 16243730 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -0.8118 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 -0.1728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -0.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 0.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 CH3CH2NH2 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012885 > FLUKA > 02960 > - > - > - > - > 16243730 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.7895 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -0.5846 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 4 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -7.2010 4.0477 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -6.1331 4.6643 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 13 14 M SBL 3 1 13 M SMT 3 OCH3 M SBV 3 13 -6.1331 3.8421 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012855 > ALDRICH > 300985 > - > - > - > - > 16243730 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7849 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 3 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -4.2072 2.7163 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06212672 > ALDRICH > 661686 > - > - > - > - > 16243730 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.3825 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 12 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03790891 > FLUKA > 94736 > - > - > - > - > 16243730 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -3.1740 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 0.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 4 9 1 0 10 8 1 0 11 10 1 0 12 11 1 0 11 13 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216024 > ALDRICH > 462047 > - > - > - > - > 16243730 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -0.8118 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 -0.1728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -0.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 0.1742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 CH3CH2NH2 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012885 > FLUKA > 02970 > - > - > - > - > 16243730 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 6.6708 -6.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4958 -6.9292 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -6.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -7.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -7.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1358 -7.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1358 -6.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -5.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -4.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1358 -4.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 -4.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 -7.4492 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 -5.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5623 -6.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 G 13 7 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00238752 > ALDRICH > 560189 > - > - > - > - > 16243730 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 4.8875 -7.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -7.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -7.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -7.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -6.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -8.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -8.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -6.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -7.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 6 5 2 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 12 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012966 > ALDRICH > 78440 > - > - > - > - > 16243730 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 2.5071 -7.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 -8.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -8.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -8.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -7.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -6.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -6.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -5.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -9.3242 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -6.4325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -6.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 G 10 0 • HCl M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039324 > ALDRICH > 597139 > - > - > - > - > 16243730 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 2.1758 0.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -0.6459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -0.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -0.7161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 -0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 3 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 10 16 1 0 0 0 14 17 1 0 0 0 5 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150062 > ALDRICH > 121894 > - > - > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.9958 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 1.4964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 1.6542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 1 2 2 0 0 0 0 9 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01211460 > ALDRICH > 657441 > - > - > - > - > 16243730 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -3.8361 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8361 0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 1.5326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 0.6316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -0.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 1.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 0.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 -0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 0.1146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 17 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013110 > ALDRICH > 285153 > FLUKA > 10421 > - > - > 16243730 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.0275 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -0.7505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -0.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -0.4855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276819 > ALDRICH > 661767 > - > - > - > - > 16243730 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 2.4510 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -0.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 -0.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 0.0243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 0.6243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 -1.1757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 -0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -0.4368 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 -0.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 -0.9993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265111 > ALDRICH > 677906 > - > - > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -0.1819 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 3 10 1 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -6.9707 5.8251 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01211461 > ALDRICH > 656321 > - > - > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.4318 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 0.2220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 8 11 2 0 0 0 7 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265119 > ALDRICH > 678430 > - > - > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 0.1712 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 2 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 13 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01657230 > ALDRICH > 665436 > - > - > - > - > 16243730 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 4.4600 -3.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 -2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4993 -3.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -3.4174 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0187 -2.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 -4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 -3.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6846 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7024 -2.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 -3.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 -3.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1919 -2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2307 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 -5.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 -4.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -4.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -4.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 -5.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -5.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 -5.5424 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3021 -4.3421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -6.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036387 > SIGMA > D4267 > - > - > - > - > 16243730 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.0142 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 0.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -0.4276 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SMT 2 • xHCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276814 > ALDRICH > 661570 > - > - > - > - > 16243730 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -1.0902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276816 > ALDRICH > 661678 > - > - > - > - > 16243730 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.3783 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 -0.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -0.2581 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274068 > ALDRICH > P199 > - > - > - > - > 16243730 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 1 9 1 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039744 > ALDRICH > 661651 > - > - > - > - > 16243730 $$$$