20 19 0 0 0 0 0 0 0 0 1 V2000 -2.3840 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2887 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5875 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8864 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1853 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7161 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4845 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.1853 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0231 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3220 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6208 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4845 -1.8797 0.0000 C 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 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000744 > ALDRICH > 171158 > FLUKA > 85727 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0123 -1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -1.7143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 1.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000730 > ALDRICH > 183660 > FLUKA > 38780 > - > - > 16262400 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 0.8632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 0.8632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.6724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 0.4507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 9 M SMT 1 ^CF3 M SBV 1 9 -5.4987 1.5777 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000707 > ALDRICH > 257923 > - > - > - > - > 16262400 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.3482 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -1.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -0.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -0.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 1.7504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 0 15 2 1 0 15 3 1 1 16 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 4 9 1 1 5 10 1 0 5 7 1 0 6 8 1 0 6 10 1 0 5 11 1 6 6 12 1 6 9 13 2 0 9 14 1 0 15 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074724 > ALDRICH > 117722 > FLUKA > 01820 > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.7758 -6.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -7.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -8.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 -7.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 -6.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -6.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -5.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 -5.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 -4.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 -5.6323 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -8.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 -8.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -8.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -9.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 3 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 G 11 4 OCH3 G 13 3 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 8 M SDI 1 4 6.5700 -8.1500 6.7800 -7.8000 M SMT 1 OCH3 M SBV 1 8 -0.7200 0.4200 M SAL 2 2 13 14 M SBL 2 1 9 M SDI 2 4 5.2800 -8.6500 5.6900 -8.6500 M SMT 2 OCH3 M SBV 2 9 0.0000 0.8300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009674 > ALDRICH > 237477 > FLUKA > 38779 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 6.5557 -3.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 -3.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -2.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -3.6240 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 -3.4687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000646 > ALDRICH > 252514 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.3024 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -1.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5945 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013657 > ALDRICH > 164011 > FLUKA > 63406 > - > - > 16262400 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 2 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797318 > ALDRICH > 675083 > - > - > - > - > 16262400 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000724 > ALDRICH > 16120 > SIGMA > B4510 > - > - > 16262400 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.0291 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000692 > ALDRICH > 161144 > FLUKA > 14425 > - > - > 16262400 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000653 > SIGMA-ALDRICH > 12930 > FLUKA > 12940 > - > - > 16262400 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -5.0846 -2.7148 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 -2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 -1.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 1.5448 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000767 > ALDRICH > 299693 > FLUKA > 11520 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.1460 -1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 -1.4772 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000644 > ALDRICH > 185892 > FLUKA > 23131 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 11 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000658 > ALDRICH > 265292 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.4295 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0109 -2.1119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 2.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000757 > ALDRICH > 157147 > FLUKA > 94610 > - > - > 16262400 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.6188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 2 10 1 0 10 11 1 0 3 12 1 0 12 13 1 0 4 14 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 ^OCH3 M SBV 1 10 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 0.7120 0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 14 15 M SBL 3 1 14 M SMT 3 OCH3 M SBV 3 14 -0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000675 > ALDRICH > T69809 > FLUKA > 92170 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.8632 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 0.9438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000716 > FLUKA > 64120 > - > - > - > - > 16262400 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 7.5426 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5426 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5052 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5052 -0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9873 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9873 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -3.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -4.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -5.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -6.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 -6.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 -7.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -7.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056354 > ALDRICH > 11935 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.7582 -1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -1.4772 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 -0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000650 > ALDRICH > 184462 > FLUKA > 23175 > - > - > 16262400 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 3.0278 -1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -1.9007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 -0.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 17 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 4 5 6 7 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 3 M SMT 1 CH3(CH2)12CH^2 M SBV 1 3 -0.9420 4.7108 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045228 > ALDRICH > 76555 > SIGMA > P2760 > - > - > 16262400 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 7.0061 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5257 -3.5521 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0061 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4508 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 -3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 G 16 1 CH3(CH2)11CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 4 5 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 1 M SMT 1 CH3(CH2)11CH^2 M SBV 1 1 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000741 > ALDRICH > 185205 > FLUKA > 70100 > SIGMA > M8255 > 16262400 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 7.0220 -3.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 -2.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 -3.5687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 -3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 -3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 -3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 -3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 -3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 G 4 1 H2C(H2C)14H3C M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 1 19 M SBL 1 1 1 M SMT 1 H2C(H2C)14H3C M SBV 1 1 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000743 > ALDRICH > 306657 > - > - > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 2 0 0 0 4 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000736 > ALDRICH > 163872 > FLUKA > 63398 > - > - > 16262400 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.8520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 10 11 1 0 10 12 2 0 6 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000679 > ALDRICH > 147532 > FLUKA > 92132 > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 6.2444 -2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 -1.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7621 -2.4371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -4.8160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -4.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -3.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -3.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 -2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000761 > ALDRICH > 235555 > FLUKA > 16600 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.3549 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000728 > ALDRICH > M9653 > FLUKA > 64975 > - > - > 16262400 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.4355 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0414 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6391 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9303 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6391 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9303 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000739 > ALDRICH > 249432 > FLUKA > 94100 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013256 > ALDRICH > 328707 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.7390 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 -3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -3.7573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 -2.5573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 3 4 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674181 > ALDRICH > 466956 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.3567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.7678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -4.2012 3.7011 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083534 > ALDRICH > 455407 > - > - > - > - > 16262400 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.5600 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000740 > ALDRICH > 156930 > FLUKA > 61670 > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 11 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 1 10 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075341 > ALDRICH > 346101 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7170 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -1.5356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -0.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 ^CF3 M SBV 1 11 -6.0856 4.4444 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00236284 > ALDRICH > 455377 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2995 -1.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -1.4724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000649 > ALDRICH > 249467 > - > - > - > - > 16262400 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.0643 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 9 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 8 9 2 0 0 0 16 8 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000690 > ALDRICH > 222119 > - > - > - > - > 16262400 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -2.3840 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2887 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5875 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8864 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1853 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7161 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4845 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.1853 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0231 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3220 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6208 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4845 -1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000744 > ALDRICH > 85730 > FLUKA > 85727 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000638 > ALDRICH > 363871 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.3751 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -6.0317 4.0333 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061154 > ALDRICH > 455342 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -7.5280 4.5547 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013258 > ALDRICH > 322393 > - > - > - > - > 16262400 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.0630 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000702 > ALDRICH > 222054 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045026 > ALDRICH > 529990 > - > - > - > - > 16262400 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.7421 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 0.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 0.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 0.3073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 1.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 -1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 -1.5448 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 -1.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 1.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 -0.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 2 0 5 6 1 0 4 6 1 0 6 7 1 0 2 7 1 0 4 8 1 1 8 9 1 0 8 10 2 0 3 11 1 6 11 12 1 0 11 13 2 0 6 14 1 6 2 15 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167567 > ALDRICH > 114154 > - > - > - > - > 16262400 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.3989 -4.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -3.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 -4.0781 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9577 -3.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -4.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -3.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -4.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -3.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -3.7781 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 -4.0781 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 -4.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009675 > ALDRICH > 235520 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 5 1 0 4 5 2 0 5 6 1 0 1 7 1 0 7 8 1 0 3 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000718 > ALDRICH > 157406 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 0.9395 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 -3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 -0.9395 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000759 > ALDRICH > 165212 > FLUKA > 02190 > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 2 10 1 0 0 0 4 11 1 0 0 0 3 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075078 > ALDRICH > 336475 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.9523 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 0.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -0.7169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041726 > ALDRICH > 476471 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 1 10 1 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009930 > ALDRICH > 290246 > - > - > - > - > 16262400 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000719 > ALDRICH > 320129 > FLUKA > 01000 > - > - > 16262400 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.2619 0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -0.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 -0.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 -0.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -0.4635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 1 2 1 0 2 3 1 0 3 4 1 0 4 9 1 0 4 5 1 0 5 6 1 0 7 6 1 0 8 7 1 0 8 9 1 0 2 6 1 0 4 10 1 6 2 11 1 1 6 12 1 1 8 13 1 1 12 14 1 0 12 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____678678 > ALDRICH > 678678 > - > - > - > - > 16262400 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.8912 -0.5153 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 0.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -4.4884 3.2323 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000639 > ALDRICH > M35304 > FLUKA > 23211 > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.9960 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.6583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000642 > ALDRICH > 177989 > FLUKA > 23191 > - > - > 16262400 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000653 > SIGMA-ALDRICH > 320153 > FLUKA > 12940 > - > - > 16262400 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 5.1524 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 -0.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1423 -0.8573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 -1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1423 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000742 > ALDRICH > P78 > FLUKA > 76150 > - > - > 16262400 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.6990 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -0.0130 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 2 2 0 3 8 2 0 4 1 2 0 4 5 1 0 2 6 1 0 1 7 1 0 2 8 1 0 6 9 1 0 3 10 1 0 5 6 2 0 9 10 2 0 11 4 1 0 11 12 2 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004093 > ALDRICH > 250260 > FLUKA > 70680 > - > - > 16262400 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 2.4872 -2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 -2.0467 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 -2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3451 2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134332 > ALDRICH > 367850 > FLUKA > 75135 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 1 8 1 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000662 > ALDRICH > 187518 > FLUKA > 35423 > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 7 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000693 > ALDRICH > 120871 > FLUKA > 86430 > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 6 10 1 0 0 0 5 11 1 0 0 0 4 12 1 0 0 0 8 13 1 0 0 0 8 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000657 > ALDRICH > 103772 > FLUKA > 76732 > SIGMA > P0782 > 16262400 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.9296 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 2 13 2 0 0 0 11 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000770 > ALDRICH > 131784 > FLUKA > 84850 > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7763 0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 0.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 1.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -1.2303 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -1.2303 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 4 12 1 0 0 0 2 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004300 > FLUKA > 36210 > - > - > - > - > 16262400 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 2.3962 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 -0.5979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -0.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -0.6386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 1 11 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 7 8 9 10 11 M SBL 1 2 5 6 M SMT 1 CH2(CH2)3CH^2 M SBV 1 5 -5.9508 1.3959 M SBV 1 6 -3.9785 1.3969 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000762 > ALDRICH > 251313 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 2 9 2 0 7 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00126859 > ALDRICH > 648655 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631334 > ALDRICH > 648698 > - > - > - > - > 16262400 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.3769 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 8 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192872 > ALDRICH > 636401 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 9 13 1 0 8 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424740 > ALDRICH > 645591 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.3508 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -0.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 1.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 0.5974 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 -0.6428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 -0.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369718 > ALDRICH > 634824 > - > - > - > - > 16262400 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 1.7953 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 0.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 -1.0852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 0.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -0.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 3 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 4 M SMT 1 OCH3 M SBV 1 4 -4.8801 1.6039 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 8 9 10 11 12 13 M SBL 2 2 6 7 M SMT 2 ^H2C(H2C)4H2C M SBV 2 6 -3.2543 3.7772 M SBV 2 7 -1.9514 3.3647 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134649 > ALDRICH > 385565 > - > - > - > - > 16262400 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.3007 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 0.6188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 1.4142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 1 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 1 1 0 0 0 2 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000815 > ALDRICH > C39288 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009817 > ALDRICH > 296287 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 2 9 2 0 7 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00126859 > ALDRICH > 653071 > - > - > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4416 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3548 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.8527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 9 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 8 9 2 0 0 0 10 8 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -10.1541 3.4225 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035743 > ALDRICH > 407925 > - > - > - > - > 16262400 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.1342 -6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -7.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -7.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 -7.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 -6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -6.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2835 -6.1205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7080 -6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5325 -6.8372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2955 -7.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 -5.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0043 -5.6961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7163 -6.1071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 -6.4080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -5.2850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 13 1 0 0 0 0 7 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 G 13 7 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 6 M SMT 1 CF3 M SBV 1 6 -0.7200 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00078209 > ALDRICH > 667773 > - > - > - > - > 16262400 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.1270 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.2250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001370 > ALDRICH > 328316 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.2527 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863589 > ALDRICH > 496111 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00018812 > ALDRICH > 157430 > - > - > - > - > 16262400 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.6670 0.1407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -1.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 0.1393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 -0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 0.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 1 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015740 > ALDRICH > 518484 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.9286 1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 0.5892 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 3.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 -3.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -2.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075604 > ALDRICH > 375020 > - > - > - > - > 16262400 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.1270 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001319 > ALDRICH > C95706 > FLUKA > 53794 > - > - > 16262400 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.9760 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 0.9760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 2.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 2 4 1 1 5 4 1 0 4 6 2 0 3 7 1 6 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001278 > ALDRICH > 134309 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00018811 > ALDRICH > 349666 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7170 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 0.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 1.5356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 10 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 10 8 1 0 0 0 9 10 2 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 ^CF3 M SBV 1 11 -5.5270 3.7626 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061157 > ALDRICH > 455385 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039311 > ALDRICH > 537209 > - > - > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7787 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 0.8221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424702 > ALDRICH > 655740 > - > - > - > - > 16262400 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 6.4928 -3.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 -3.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 -2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 -2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9879 -2.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 -3.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5496 -2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 -2.7926 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 -1.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 -3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -3.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -3.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -4.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -4.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -4.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 7 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02258041 > ALDRICH > 682861 > - > - > - > - > 16262400 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 1.3977 -4.9655 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -4.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -3.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 -4.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0929 -5.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -6.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5172 -5.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5201 -4.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 -4.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3769 -6.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 -5.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 4 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 11 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035954 > ALDRICH > 633186 > - > - > - > - > 16262400 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06200718 > ALDRICH > 638986 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00236681 > ALDRICH > 654779 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.1418 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -3.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 -3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013650 > ALDRICH > 682519 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.8274 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 0.0073 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 2 8 2 0 4 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040923 > ALDRICH > 364878 > FLUKA > 00853 > - > - > 16262400 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 1 8 1 0 0 0 1 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009676 > ALDRICH > 235512 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4227 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 3 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00800725 > ALDRICH > 688606 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631433 > ALDRICH > 535974 > - > - > - > - > 16262400 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7170 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.3567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 0.0558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.1788 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 1.4798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 3 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 ^CF3 M SBV 1 10 -6.0856 5.2107 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 14 15 16 17 M SBL 2 1 14 M SMT 2 CF3 M SBV 2 14 -4.6616 4.3886 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074997 > ALDRICH > 333042 > - > - > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000717 > ALDRICH > 139122 > FLUKA > 58420 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000746 > ALDRICH > 142514 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000732 > ALDRICH > C81101 > FLUKA > 96390 > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.0582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 3 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -7.7096 3.6380 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061159 > ALDRICH > 455296 > - > - > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0284 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 5 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000161 > ALDRICH > 306924 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093717 > ALDRICH > 518468 > - > - > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 5 9 1 0 0 0 3 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012387 > ALDRICH > 316717 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000688 > ALDRICH > 288829 > - > - > - > - > 16262400 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.3730 2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 3.2100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 3.8166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 2.4573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -1.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 -0.8622 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -3.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075514 > ALDRICH > 368482 > - > - > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 1 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000734 > ALDRICH > 127787 > FLUKA > 28051 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000729 > ALDRICH > P16753 > FLUKA > 77830 > - > - > 16262400 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 2.0744 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 0.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 1.4038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 1 3 1 0 4 8 1 0 5 3 2 0 1 6 2 0 2 7 2 0 5 8 1 0 2 9 1 0 1 10 1 0 3 11 1 0 5 12 1 0 9 13 2 0 9 14 1 0 11 15 2 0 15 16 1 0 13 17 1 0 14 18 2 0 18 19 1 0 12 16 2 0 17 19 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042609 > ALDRICH > 13032 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0058 0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 0.5758 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 1.8392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -1.0257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -1.8392 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 2 0 6 7 1 0 4 8 2 0 2 9 1 0 4 10 1 0 6 11 1 0 7 12 1 0 5 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061204 > ALDRICH > 404357 > FLUKA > 91706 > - > - > 16262400 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 1.5471 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -1.3933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -0.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 3 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 4 M SMT 1 OCH3 M SBV 1 4 -6.0221 1.9275 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 8 9 10 11 12 13 14 15 M SBL 2 2 6 7 M SMT 2 ^H2C(H2C)6H2C M SBV 2 6 -3.9791 4.7914 M SBV 2 7 -4.1818 4.3402 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192320 > ALDRICH > 401730 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013255 > ALDRICH > 328758 > - > - > - > - > 16262400 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 0.1882 2.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 0.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 -0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 0.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 1.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6364 2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 0.4241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9395 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000691 > ALDRICH > 222062 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 6 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000682 > ALDRICH > 263664 > - > - > - > - > 16262400 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.8002 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -0.4678 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 0.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 4 9 1 0 0 0 2 10 1 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044028 > ALDRICH > 422959 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6949 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -0.6583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011535 > ALDRICH > 302368 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -3.5024 -0.0149 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -0.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -0.7649 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01726287 > ALDRICH > 525138 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 9 7 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093716 > ALDRICH > 518441 > - > - > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 4.9248 -2.9688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -3.2646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9494 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 -3.2646 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9494 -2.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -3.8521 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 5 2 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000840 > ALDRICH > D55008 > FLUKA > 35079 > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7170 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.3567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 ^CF3 M SBV 1 11 -6.0856 4.3886 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061155 > ALDRICH > 455288 > - > - > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.1035 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -5.3736 4.3409 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 -6.4416 4.5465 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017527 > ALDRICH > 373834 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 5 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000697 > ALDRICH > 283509 > - > - > - > - > 16262400 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.0851 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2810 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2810 -1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000771 > ALDRICH > 140295 > FLUKA > 21460 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 10 11 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011545 > ALDRICH > 302538 > - > - > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134471 > ALDRICH > 378151 > - > - > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000681 > ALDRICH > 122254 > - > - > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001058 > ALDRICH > 252123 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 1 0 0 0 5 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013656 > ALDRICH > 157414 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010309 > ALDRICH > 290254 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000713 > ALDRICH > 250139 > FLUKA > 36355 > - > - > 16262400 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.9286 0.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 -0.3461 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 2.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000112 > ALDRICH > 139726 > FLUKA > 12929 > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.1360 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000766 > ALDRICH > O4733 > FLUKA > 21710 > - > - > 16262400 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 4.3161 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -2.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8357 -3.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 -3.6229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4338 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9927 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5123 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0319 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5515 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0711 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 1 2 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 G 5 3 CH2(CH2)10CH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 5 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 3 M SMT 1 CH2(CH2)10CH3 M SBV 1 3 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059483 > ALDRICH > 518514 > - > - > - > - > 16262400 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000364 > ALDRICH > 140740 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000760 > ALDRICH > 294659 > FLUKA > 21590 > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000760 > ALDRICH > 156957 > FLUKA > 21590 > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 4.4905 -3.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -2.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 -3.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 -3.6073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 -3.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5690 -3.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0886 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6082 -3.3073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134472 > ALDRICH > 378178 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 2.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -2.0604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -2.0604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 8 1 0 8 6 1 0 3 9 1 0 8 10 2 0 9 11 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798055 > ALDRICH > 569119 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 5 1 0 4 5 2 0 5 6 1 0 3 7 1 0 6 8 1 0 8 9 1 0 3 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000751 > ALDRICH > 190705 > - > - > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0037 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 9 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 8 9 2 0 0 0 13 8 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000699 > ALDRICH > 222038 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.9707 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -0.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 0.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -0.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 0.2507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -0.9472 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 4 1 0 0 0 0 1 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863517 > ALDRICH > 482323 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.1455 -1.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -1.4724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037083 > ALDRICH > 330949 > FLUKA > 23195 > - > - > 16262400 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.4687 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 0.7569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001277 > ALDRICH > C116807 > FLUKA > 29901 > - > - > 16262400 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 9 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016904 > ALDRICH > 378895 > - > - > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 9 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 4 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -6.4600 3.5263 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013371 > ALDRICH > 328731 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 1 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 4 5 6 7 8 M SBL 1 1 7 M SMT 1 ^H2C(H2C)2H2CBr M SBV 1 7 -6.9024 2.1757 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013660 > ALDRICH > 331317 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 9 7 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093715 > ALDRICH > 518433 > - > - > - > - > 16262400 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -2.9394 0.5631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 1.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 0.5631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 -1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -1.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -1.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -1.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 -1.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 2 0 0 0 4 2 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 5 6 7 8 9 10 11 12 M SBL 1 1 4 M SMT 1 CH2(CH2)6CH3 M SBV 1 4 -0.7563 1.4797 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000652 > ALDRICH > 252808 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054471 > ALDRICH > 439401 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.6331 1.0483 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6331 2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 0.3273 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6759 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -0.3686 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082549 > ALDRICH > 364754 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.7857 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -0.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 0.1969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.2037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 3 5 1 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683465 > ALDRICH > 530115 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3523 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 9 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 8 9 2 0 0 0 14 8 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000689 > ALDRICH > 222046 > - > - > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.6159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000747 > ALDRICH > 147443 > FLUKA > 26210 > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.0007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 2 7 2 0 3 8 1 0 8 9 1 0 9 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093718 > ALDRICH > 518476 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 2.1849 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 1.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 0.5550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799572 > ALDRICH > 468479 > - > - > - > - > 16262400 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 1 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013655 > ALDRICH > 331589 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3548 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 7 8 1 0 7 9 1 0 8 10 1 0 8 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000634 > ALDRICH > 328766 > - > - > - > - > 16262400 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.0050 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.2020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000701 > ALDRICH > 222097 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.3751 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -0.4096 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -1.6457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -6.0317 4.8555 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061160 > ALDRICH > 455369 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3510 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000700 > ALDRICH > 222143 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.3567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 9 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 8 9 2 0 0 0 10 8 1 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -9.4421 3.5722 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061158 > ALDRICH > 455393 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.4535 -2.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 -1.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9366 -2.4284 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4143 -2.1331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4089 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 -2.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -3.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9758 -2.4190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -4.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -4.8263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 7 1 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093952 > ALDRICH > 537225 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 2 11 1 0 0 0 6 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075323 > ALDRICH > 345504 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 3 11 1 0 0 0 6 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061203 > ALDRICH > 333123 > - > - > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.9642 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 2 0 0 0 2 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -4.9842 4.6156 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000750 > ALDRICH > C11049 > FLUKA > 14195 > - > - > 16262400 $$$$ 8 7 0 0 0 1 V2000 -0.8759 -0.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0.2862 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1759 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 1.5966 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3069 1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3655 -0.8414 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.7690 0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 4.0793 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00058932 > ALDRICH > 592293 > - > - > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 4 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000668 > ALDRICH > 122017 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 7.0958 -2.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1003 -2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5740 -3.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 -2.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 -3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -4.0438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6132 -3.1711 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -4.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000727 > ALDRICH > 193941 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00804541 > ALDRICH > 493791 > - > - > - > - > 16262400 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 -0.4125 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -1.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -1.6661 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 2 1 0 0 0 4 14 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 16 18 2 0 0 0 11 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 8 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 19 20 21 22 M SBL 1 1 21 M SMT 1 t-Bu M SBV 1 21 -5.2497 3.8034 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 23 24 25 26 M SBL 2 1 25 M SMT 2 ^t-Bu M SBV 2 25 -6.8760 3.8034 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701519 > ALDRICH > 551007 > - > - > - > - > 16262400 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.4417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 6 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02258022 > ALDRICH > 634913 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 4 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037111 > ALDRICH > 638951 > - > - > - > - > 16262400 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.8492 -0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -3.3575 1.8541 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013661 > ALDRICH > 638560 > FLUKA > 02225 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3583 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.8542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 6 1 2 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 1 1 0 0 0 0 10 5 1 0 0 0 0 11 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631426 > ALDRICH > 595004 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009929 > ALDRICH > 259365 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 1 10 1 0 0 0 9 11 1 0 0 0 2 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083526 > ALDRICH > 559474 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 7.1156 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 -3.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 -3.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -3.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6352 -2.6033 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 -2.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 -2.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 6 11 1 0 0 0 0 3 4 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 0.5200 -0.3100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012244 > ALDRICH > 316938 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.0680 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.1512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.0849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -1.3858 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.2628 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 0.0382 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 10 11 12 13 14 M SBL 1 1 10 M SMT 1 ^SCF3 M SBV 1 10 -6.3471 4.8878 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631632 > ALDRICH > 555479 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631548 > ALDRICH > 539554 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042499 > ALDRICH > 333069 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094145 > ALDRICH > 552461 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016348 > ALDRICH > 638978 > - > - > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 1 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 4 5 6 7 8 9 M SBL 1 1 8 M SMT 1 ^H2C(H2C)3H2CCl M SBV 1 8 -5.8518 1.6772 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041436 > ALDRICH > 549940 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 9 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 8 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00236039 > ALDRICH > 526118 > - > - > - > - > 16262400 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -3.2151 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 2 11 2 0 0 0 9 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037025 > ALDRICH > 436542 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 5 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094410 > ALDRICH > 552445 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7170 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -0.2995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 1.1245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 ^CF3 M SBV 1 11 -6.0856 4.8555 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061156 > ALDRICH > 455350 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0714 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 1.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000857 > ALDRICH > 130966 > FLUKA > 25900 > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.3131 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -7.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 -5.0326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -7.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -7.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4656 -7.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4619 -8.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 G 10 2 OCH3 G 12 4 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SDI 1 4 4.7200 -7.6100 4.9300 -7.9600 M SMT 1 OCH3 M SBV 1 7 0.7200 0.4300 M SAL 2 2 12 13 M SBL 2 1 8 M SDI 2 4 7.1100 -7.9600 7.3200 -7.6100 M SMT 2 OCH3 M SBV 2 8 -0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000676 > ALDRICH > 161713 > FLUKA > 38693 > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.4627 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 0.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -0.3698 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -2.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 2.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 -1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 -2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000714 > ALDRICH > A17404 > - > - > - > - > 16262400 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.4663 0.8816 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 0.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 5 6 7 8 9 10 11 12 13 14 M SBL 1 1 4 M SMT 1 CH2(CH2)8CH3 M SBV 1 4 -0.5741 1.0074 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00126853 > ALDRICH > 549339 > - > - > - > - > 16262400 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5913 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 7 12 1 0 0 0 4 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -6.0021 4.6894 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012246 > ALDRICH > 316725 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 7.2077 -3.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 -2.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 -3.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7248 -3.6275 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -3.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 -3.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -3.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -3.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -3.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 -3.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 G 10 3 CH3(CH2)4CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 5 6 7 8 9 10 M SBL 1 1 4 M SMT 1 CH3(CH2)4CH^2 M SBV 1 4 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000651 > ALDRICH > 252778 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 2 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075518 > ALDRICH > 368555 > - > - > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6936 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 -0.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -0.5420 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 2.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 -2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000635 > ALDRICH > D152803 > FLUKA > 39871 > - > - > 16262400 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 7.4970 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9771 -3.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 -3.1214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -3.1192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4185 -2.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 -3.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -2.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 -3.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 -4.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 6 11 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000643 > ALDRICH > 249769 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.3092 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 1 0 0 0 5 6 3 0 0 0 6 7 1 0 0 0 2 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274353 > ALDRICH > 487252 > - > - > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1035 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 5 11 1 0 0 0 10 11 1 0 0 0 3 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CH3^O M SBV 1 10 -5.7296 5.1631 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -5.7296 4.3409 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000665 > ALDRICH > 262420 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0143 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 1.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 1.2347 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -1.2362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -1.2362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 11 13 1 0 11 14 1 0 4 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 14 M SMT 1 CF3 M SBV 1 14 0.0000 0.8223 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093719 > ALDRICH > 518506 > - > - > - > - > 16262400 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 4.3311 -3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8518 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -3.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -2.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 -2.7264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2310 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3826 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2332 -3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -3.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2555 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7279 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -3.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -3.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -4.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -4.0524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3109 -3.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2944 -3.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7997 -4.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8385 -3.9860 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 1 18 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 13 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060109 > ALDRICH > 375071 > - > - > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.4416 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3535 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.8527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 2 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -7.7096 3.4325 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035747 > ALDRICH > 428949 > - > - > - > - > 16262400 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -3.2139 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093785 > ALDRICH > 525146 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 5.9964 -3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 -2.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 -3.5742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 -3.5693 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7743 -4.0871 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 -3.8682 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 -3.0515 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 G 4 1 CBr3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 2 M SMT 1 CBr3 M SBV 1 2 0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209618 > ALDRICH > 431656 > - > - > - > - > 16262400 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.7706 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 0.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 1.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 1.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 1.9707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -1.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 13 14 1 0 14 15 2 0 14 16 1 0 7 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009931 > ALDRICH > 249580 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013257 > ALDRICH > 328723 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.3051 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -0.2903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 2.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 -1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000698 > ALDRICH > 249459 > - > - > - > - > 16262400 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 6.1404 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -3.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1404 -2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 -3.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 -3.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 -3.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 -2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1761 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6939 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013659 > ALDRICH > 49733 > - > - > - > - > 16262400 $$$$ 9 8 0 0 0 1 V2000 1.0586 1.1241 0.0000 C 0 0 3 0 0 0 0 0 0 -0.1414 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0.3138 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2586 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 1.8966 2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1414 -0.9862 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3448 -1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3621 -3.1310 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5448 -0.9862 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274354 > ALDRICH > 460931 > FLUKA > 23220 > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.3131 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -7.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 -5.0326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4656 -7.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4619 -8.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -8.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -9.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 G 10 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 7 M SDI 1 4 7.1100 -7.9600 7.3200 -7.6100 M SMT 1 OCH3 M SBV 1 7 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000674 > ALDRICH > 258040 > FLUKA > 38692 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6493 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -0.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000753 > ALDRICH > 251933 > FLUKA > 16515 > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2601 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2601 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000710 > ALDRICH > 225703 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.3214 -0.5153 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 0.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 6 7 2 0 0 0 2 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -6.1739 4.5644 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000756 > ALDRICH > M35355 > FLUKA > 49735 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.1455 -1.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 1.4724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -1.4724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000647 > ALDRICH > 301485 > - > - > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 2 0 0 0 6 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000755 > ALDRICH > G4608 > FLUKA > 49710 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 4.7506 -3.6044 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 -3.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 -3.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 -2.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 -3.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -3.6044 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077688 > ALDRICH > 23181 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0869 0.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.5047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000726 > ALDRICH > 158623 > FLUKA > 77695 > - > - > 16262400 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6463 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -2.1119 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 2.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -0.2329 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000115 > ALDRICH > B56412 > FLUKA > 16115 > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6202 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 4 1 0 0 0 7 10 2 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000663 > ALDRICH > 165190 > FLUKA > 01462 > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -5.7026 5.2451 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007247 > ALDRICH > 127663 > FLUKA > 73110 > - > - > 16262400 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 7.0134 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 -1.1292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0134 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4938 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4938 -1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9760 -2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9760 -2.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 -3.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 -4.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -5.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 -5.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 -6.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057694 > ALDRICH > 91550 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6493 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -0.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000754 > ALDRICH > C30604 > FLUKA > 24030 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6493 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -0.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000754 > ALDRICH > 343935 > FLUKA > 24030 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.6544 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 0.9516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -2.3005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 -3.2964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -0.9275 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 3.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000792 > ALDRICH > 151599 > FLUKA > 91090 > - > - > 16262400 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6462 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -2.1119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 2.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -0.2329 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000725 > ALDRICH > 104493 > FLUKA > 22880 > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.4289 -0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000737 > ALDRICH > B88802 > FLUKA > 19405 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.6175 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000661 > ALDRICH > 111937 > FLUKA > 35415 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000735 > ALDRICH > M1601 > FLUKA > 63360 > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.9741 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 0.4406 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -1.6552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -2.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 -1.6552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 -0.4573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075164 > ALDRICH > 339563 > - > - > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000686 > ALDRICH > 374288 > FLUKA > 23740 > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.1483 1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 0.4723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 2.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 1.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -1.2244 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0658 -2.8845 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4461 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007345 > ALDRICH > 112208 > FLUKA > 73122 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000672 > ALDRICH > 111945 > FLUKA > 35426 > - > - > 16262400 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.6596 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -3.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1792 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2184 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 -3.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2184 -2.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001456 > ALDRICH > 156965 > FLUKA > 28955 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 1 6 1 0 5 7 2 0 4 8 1 0 7 9 1 0 9 10 1 0 8 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000696 > ALDRICH > 106631 > FLUKA > 89820 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.2098 -1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -2.1216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000752 > ALDRICH > 109614 > FLUKA > 19310 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0001 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 -0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 1.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 1.4296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 0.1977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 0.1977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 5 2 0 2 6 1 0 4 7 1 0 3 8 1 0 9 10 1 0 4 10 2 0 3 11 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000659 > ALDRICH > 249408 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.5540 -0.4299 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -0.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 3 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270127 > ALDRICH > 460923 > FLUKA > 23253 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7124 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -0.0009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -1.2336 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001040 > ALDRICH > 252115 > FLUKA > 57745 > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.0568 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -0.2034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 1.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -1.0169 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 0.2034 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 4 7 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862994 > ALDRICH > 34072 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.2087 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -1.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 -2.1119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 2.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000738 > ALDRICH > 157422 > FLUKA > 59890 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000748 > ALDRICH > 249440 > FLUKA > 56676 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.2098 -1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -2.1216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000752 > ALDRICH > 236349 > FLUKA > 19310 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 9 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 8 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053224 > ALDRICH > 270784 > - > - > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000684 > ALDRICH > 119946 > FLUKA > 46760 > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.6297 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -7.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 -5.0326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -6.2674 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7667 -5.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -6.6785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 5 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 6.6200 -6.5800 6.4200 -6.2200 M SMT 1 NO2 M SBV 1 8 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007131 > ALDRICH > 322717 > FLUKA > 73100 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000686 > ALDRICH > 111902 > FLUKA > 23740 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0013 1.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 1.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 1.8106 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 -1.8106 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 1 6 1 0 7 9 1 0 4 8 1 0 5 9 2 0 7 10 1 0 7 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000683 > ALDRICH > B59209 > FLUKA > 16450 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 6.1948 -3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -2.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -3.3256 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1556 -3.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 -3.9255 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 -3.3194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000711 > ALDRICH > 145807 > - > - > - > - > 16262400 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.4355 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0414 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 -2.1217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000768 > ALDRICH > 156833 > FLUKA > 76360 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2995 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -0.9439 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -0.9439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000712 > ALDRICH > 300373 > FLUKA > 34315 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 7 9 2 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000660 > ALDRICH > 103918 > FLUKA > 23730 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3608 0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 -1.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 1.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 1.4066 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 0.2463 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 4 6 2 0 3 7 1 0 5 7 2 0 1 8 2 0 1 9 1 0 10 3 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000655 > ALDRICH > B59179 > FLUKA > 16430 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3255 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.0175 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001391 > ALDRICH > 268593 > FLUKA > 29870 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000671 > ALDRICH > C26801 > FLUKA > 23735 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 7 9 2 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000670 > ALDRICH > 162531 > FLUKA > 46750 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3680 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 1.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 1.4081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -1.4081 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 4 6 2 0 3 7 1 0 5 7 2 0 1 8 2 0 1 9 1 0 10 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000669 > ALDRICH > 259314 > FLUKA > 16440 > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015013 > ALDRICH > 365386 > FLUKA > 38360 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000122 > ALDRICH > 252271 > FLUKA > 17450 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.4588 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -7.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 -5.0326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -6.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 -6.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 5 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SDI 1 4 6.4500 -6.5800 6.2500 -6.2200 M SMT 1 OCH3 M SBV 1 9 -0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000664 > ALDRICH > 254703 > FLUKA > 64816 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7170 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000687 > ALDRICH > A88476 > FLUKA > 10524 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.3131 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -7.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 -5.0326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4656 -7.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4619 -8.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SDI 1 4 7.1100 -7.9600 7.3200 -7.6100 M SMT 1 OCH3 M SBV 1 9 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000673 > ALDRICH > 230243 > FLUKA > 64819 > - > - > 16262400 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.4053 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 -1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 1.4339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 2 2 0 3 8 2 0 4 1 2 0 4 5 1 0 2 6 1 0 1 7 1 0 2 8 1 0 6 9 1 0 3 10 1 0 5 6 2 0 9 10 2 0 11 5 1 0 11 12 2 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004002 > ALDRICH > 250252 > FLUKA > 70670 > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000758 > ALDRICH > 125245 > FLUKA > 26585 > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.2001 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 0.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 -0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000636 > ALDRICH > D91403 > FLUKA > 32050 > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.5102 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -0.2613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 0.4507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 0.1497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.9733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 5 M SMT 1 ^CCl3 M SBV 1 5 -4.8585 4.8262 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000810 > ALDRICH > 142077 > FLUKA > 23258 > - > - > 16262400 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -2.0434 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -0.7450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 1.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000731 > FLUKA > 01780 > - > - > - > - > 16262400 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.4316 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 -2.1217 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000116 > ALDRICH > 307572 > - > - > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 4 9 1 0 0 0 4 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000708 > ALDRICH > 326178 > FLUKA > 00855 > - > - > 16262400 $$$$ 14 14 0 0 0 1 V2000 0.6414 -2.4690 0.0000 C 0 0 3 0 0 0 0 0 0 -0.3517 -1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 1.6172 -3.0655 0.0000 F 0 0 0 0 0 0 0 0 0 1.2483 -1.4724 0.0000 F 0 0 0 0 0 0 0 0 0 0.0517 -3.4448 0.0000 F 0 0 0 0 0 0 0 0 0 -0.3517 -0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3793 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0.6690 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3793 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0.6690 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3517 1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3517 2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3655 3.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0.6552 3.3793 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 8 10 2 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052329 > ALDRICH > 402486 > FLUKA > 91754 > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2126 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 -7.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 -4.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -4.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6393 -4.5540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 -8.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -9.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001822 > ALDRICH > 124826 > - > - > - > - > 16262400 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 2.2231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 2.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000633 > ALDRICH > 153591 > FLUKA > 42850 > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 4.1029 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7403 -3.6063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 -2.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000763 > ALDRICH > 147249 > FLUKA > 75210 > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.6826 -5.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -7.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -5.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -6.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -7.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -7.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -6.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -6.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 -5.0396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 -6.2630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3859 -5.5510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5090 -5.8519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -6.9751 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 4 7 2 0 0 0 0 9 3 1 0 0 0 0 8 10 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 G 10 8 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 7 M SDI 1 4 6.6500 -6.5700 6.4500 -6.2100 M SMT 1 CF3 M SBV 1 7 -0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000667 > ALDRICH > 249483 > - > - > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.6724 -6.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 -7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -7.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1003 -7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1003 -6.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -6.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -5.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -4.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 -4.9016 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8248 -7.8031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5429 -8.2234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 -8.5211 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 -7.0826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 G 10 4 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 7 M SDI 1 4 6.4700 -7.8300 6.6800 -7.4800 M SMT 1 CF3 M SBV 1 7 -0.7200 0.4300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000680 > ALDRICH > 250279 > FLUKA > 91830 > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.6150 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 0.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 1.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 1.7103 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010768 > ALDRICH > 301019 > FLUKA > 13614 > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000709 > ALDRICH > T72605 > FLUKA > 80910 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000142 > ALDRICH > 249785 > FLUKA > 18210 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 7 9 2 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000656 > ALDRICH > 120847 > FLUKA > 46740 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000637 > ALDRICH > 237906 > FLUKA > 23250 > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000749 > FLUKA > 14140 > - > - > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 2 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000641 > FLUKA > 23262 > - > - > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.6159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000747 > ALDRICH > C69128 > FLUKA > 26210 > - > - > 16262400 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.8274 -0.2613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -0.0478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 -0.8447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 -0.9733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 8 4 1 0 0 0 2 5 2 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000801 > ALDRICH > 226505 > FLUKA > 23259 > - > - > 16262400 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.0542 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 9 2 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 11 7 1 0 0 0 0 14 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01726288 > ALDRICH > 23215 > - > - > - > - > 16262400 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 2 7 2 0 0 0 3 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192081 > FLUKA > 40758 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 4 1 0 0 0 7 10 2 0 0 0 9 11 1 0 0 0 9 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000666 > ALDRICH > P40409 > FLUKA > 79830 > - > - > 16262400 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 4.9311 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -6.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -3.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6557 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -6.7440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6286 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -6.8079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -3.5042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 -3.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 8 1 0 0 0 0 7 16 1 0 0 0 0 2 12 1 0 0 0 0 7 17 2 0 0 0 0 G 12 2 CF3 G 8 4 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 12 13 14 15 M SBL 1 1 16 M SDI 1 4 4.3500 -6.0700 4.5500 -6.4300 M SMT 1 CF3 M SBV 1 16 0.7100 0.4100 M SAL 2 4 8 9 10 11 M SBL 2 1 14 M SDI 2 4 6.7200 -6.4300 6.9300 -6.0700 M SMT 2 CF3 M SBV 2 14 -0.7100 0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000387 > ALDRICH > 265284 > FLUKA > 15275 > - > - > 16262400 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 7.0896 -3.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7967 -3.3719 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0812 -4.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5033 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 G 4 1 H2C(H2C)16H3C M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 3 19 20 21 M SBL 1 1 3 M SDI 1 4 6.7500 -3.5100 6.6300 -3.7800 M SMT 1 H2C(H2C)16H3C M SBV 1 3 0.5800 -0.2600 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045229 > ALDRICH > 74200 > - > - > - > - > 16262400 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.7645 1.3524 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 1.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 0.3124 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 -1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 -0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000154 > ALDRICH > 389978 > FLUKA > 16541 > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000678 > FLUKA > 59210 > - > - > - > - > 16262400 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -5.9517 4.7438 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075474 > ALDRICH > 365696 > FLUKA > 65158 > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000733 > ALDRICH > 151386 > FLUKA > 47960 > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7120 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.3567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 ^t-Bu M SBV 1 10 -6.8320 3.0738 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000695 > ALDRICH > 157120 > - > - > - > - > 16262400 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 3.2052 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000772 > ALDRICH > 161667 > FLUKA > 94180 > - > - > 16262400 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000637 > ALDRICH > 167525 > FLUKA > 23250 > - > - > 16262400 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000745 > ALDRICH > P51559 > FLUKA > 81970 > - > - > 16262400 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.1189 -0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -1.2029 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 -1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000114 > ALDRICH > 135968 > FLUKA > 00960 > - > - > 16262400 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 1 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000862 > ALDRICH > 157139 > FLUKA > 26200 > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2351 -4.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -4.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -6.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -6.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -6.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -6.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -4.4993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -8.1950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7305 -8.1950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -9.0173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 -8.1950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 4 7 2 0 0 0 0 9 3 1 0 0 0 0 2 10 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 G 10 2 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 7 M SDI 1 4 5.7000 -7.9100 6.1100 -7.9100 M SMT 1 CF3 M SBV 1 7 0.0100 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000694 > ALDRICH > 249475 > FLUKA > 91840 > - > - > 16262400 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.3571 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 1.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -1.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 7 1 0 5 8 1 0 9 7 1 0 10 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03002066 > ALDRICH > 669695 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 1 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424723 > ALDRICH > 689548 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____687928 > ALDRICH > 687928 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1273 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -0.6080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045227 > ALDRICH > 688797 > - > - > - > - > 16262400 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.4552 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0141 -3.1750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4926 -4.0740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -4.0740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00084954 > ALDRICH > 703958 > - > - > - > - > 16262400 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000719 > ALDRICH > 708496 > FLUKA > 01000 > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0012 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.8534 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 7 8 2 0 3 7 1 0 9 10 2 0 7 11 1 0 10 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09702420 > ALDRICH > 672106 > - > - > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.6045 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 2 0 4 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.3560 0.2055 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11656039 > ALDRICH > 672769 > - > - > - > - > 16262400 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 3 5 2 0 1 6 1 0 7 6 1 0 8 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09029675 > ALDRICH > 691119 > - > - > - > - > 16262400 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4314 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 1 0 9 11 2 0 2 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039314 > ALDRICH > 690457 > - > - > - > - > 16262400 $$$$