9 8 0 0 0 0 0 0 0 0 1 V2000 -1.6936 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.1462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 -0.1462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 1.9638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 1.9638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -1.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -1.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 0.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -0.1462 0.0000 D 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 2 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00068354 > ALDRICH > 369632 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036152 > SIGMA-ALDRICH > 27218 > ALDRICH > 40209 > FLUKA > 03877 > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.6484 -0.2849 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 0.4650 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.9494 -0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002681 > ALDRICH > 279358 > - > - > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.5988 -0.5261 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.6998 -1.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 -1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -0.3582 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002680 > ALDRICH > 279331 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.8863 -0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2693 0.0000 C 2 0 0 0 0 0 0 0 0 0 0 0 0.8863 -0.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 M ISO 1 2 14 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00078828 > SIGMA > 314641 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036152 > SIGMA-ALDRICH > 27225 > ALDRICH > 40209 > FLUKA > 03877 > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.2349 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 0.7298 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 1.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -0.7298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 0.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00143872 > ALDRICH > 389633 > FLUKA > 00042 > - > - > 16276406 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.4417 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 0.9395 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -3.2842 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004205 > ALDRICH > 242357 > FLUKA > 34171 > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036152 > SIGMA-ALDRICH > 695084 > ALDRICH > 40209 > FLUKA > 03877 > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -0.2138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044563 > ALDRICH > 269778 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036152 > SIGMA-ALDRICH > 33206 > ALDRICH > 40209 > FLUKA > 03877 > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036152 > SIGMA-ALDRICH > 320099 > ALDRICH > 40209 > FLUKA > 03877 > 16276406 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 4.9818 -4.8556 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9818 -5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -4.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -6.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -6.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -7.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -6.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -6.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -6.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -6.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00142137 > SIGMA-ALDRICH > 402885 > ALDRICH > T35920 > FLUKA > 89762 > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002683 > SIGMA-ALDRICH > 402923 > ALDRICH > C19627 > FLUKA > 24510 > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -0.2138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044563 > ALDRICH > 394300 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5647 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051051 > ALDRICH > 151785 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003297 > SIGMA-ALDRICH > 251364 > - > - > - > - > 16276406 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -1.6479 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -0.0000 0.0000 Pol 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -1.8980 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 8 1 0 0 0 9 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07785765 > ALDRICH > 657034 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036152 > SIGMA-ALDRICH > 695092 > ALDRICH > 40209 > FLUKA > 03877 > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -0.2138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044563 > ALDRICH > 308897 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.0022 -0.4045 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 1.2975 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 1.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -1.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037366 > ALDRICH > 279285 > FLUKA > 45757 > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007518 > ALDRICH > 516724 > FLUKA > 64280 > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007518 > ALDRICH > 516848 > FLUKA > 64280 > - > - > 16276406 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 6.4354 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -6.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -5.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -6.7923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1399 -6.4199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -7.5402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 3 2 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004223 > ALDRICH > 634522 > FLUKA > 35810 > RIEDEL > 27208 > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 3.3083 -3.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 1.6250 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -4.3250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 5 2 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______47588 > FLUKA > 47588 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.4689 -0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 1.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004853 > ALDRICH > T30805 > FLUKA > 88620 > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6535 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.5969 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002685 > FLUKA > 57840 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5647 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051051 > ALDRICH > 530484 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5647 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051051 > ALDRICH > 613061 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5647 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051051 > ALDRICH > 416886 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5647 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051051 > ALDRICH > 233315 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5647 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051051 > ALDRICH > 269743 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5647 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.8114 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051051 > ALDRICH > 237000 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -0.2138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044563 > ALDRICH > 530514 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.7379 0.5299 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -0.2199 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 -0.1400 0.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -0.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 2.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 0.5299 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -1.7199 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 1.2799 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____577855 > ALDRICH > 577855 > - > - > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.2491 -0.1557 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -0.7728 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.5346 -0.3603 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 1.2491 -0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 M ISO 1 2 13 M ISO 1 3 13 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002679 > ALDRICH > 283835 > - > - > - > - > 16276406 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5372 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 -0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 0.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 1.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 0.8658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 1.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 2 7 1 0 0 0 4 8 2 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 6 11 1 1 0 0 12 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 2 16 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074827 > ALDRICH > 147923 > FLUKA > 21370 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.0285 0.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 0.3750 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 1.8684 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -1.8750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 1.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01075504 > ALDRICH > 493457 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.4429 0.5949 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 0.5949 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -1.6549 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 1.3450 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00190384 > ALDRICH > 488224 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.0182 -0.2769 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -0.8319 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 -0.0182 0.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -0.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037367 > ALDRICH > 488518 > - > - > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.8834 -0.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.3750 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 2.0134 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00083918 > ALDRICH > 488496 > - > - > - > - > 16276406 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6089 0.4199 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.6899 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -1.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -0.3299 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 1.9199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00190303 > ALDRICH > 485489 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 5.0875 -2.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -1.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 -3.1238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7841 -3.8358 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.6611 -3.5349 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -2.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4435 -2.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1555 -3.3279 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00143952 > ALDRICH > 615404 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.9496 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -0.6159 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 -0.2351 0.6173 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 M ISO 1 3 17 M ISO 1 4 17 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01075638 > ALDRICH > 491640 > - > - > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.8495 -0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 0.3798 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.8495 -2.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 0.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -0.5992 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 2.1974 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 2.4110 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00055806 > ALDRICH > 299073 > - > - > - > - > 16276406 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7710 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -0.8243 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 11 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02683442 > ALDRICH > 532312 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.8440 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -0.1463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -0.1463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 1.9639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 1.9639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 0.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007514 > ALDRICH > 347817 > FLUKA > 02291 > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.5936 -0.3996 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 -0.6365 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -0.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 -0.4855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 M ISO 1 1 13 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00083993 > ALDRICH > 604119 > - > - > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.4020 -0.8812 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -0.3421 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 -0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 M ISO 1 1 13 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00083994 > ALDRICH > 604100 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8634 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -0.2138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.2138 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044563 > ALDRICH > 152005 > - > - > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.2486 -0.0866 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.2486 1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -0.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -1.3400 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 -1.0391 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 0.0840 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M ISO 1 1 13 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CBr3 M SBV 1 3 -8.2016 8.1465 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____604240 > ALDRICH > 604240 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0360 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -0.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M ISO 1 1 12 M ISO 1 2 12 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00198163 > ALDRICH > 606766 > - > - > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.7863 0.0000 O 2 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.3738 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 1.0704 -0.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -0.3752 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 M ISO 1 1 18 M ISO 1 2 13 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____595810 > ALDRICH > 595810 > - > - > - > - > 16276406 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.4937 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.0812 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4923 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0538 -0.9987 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M ISO 2 1 13 2 13 M CHG 2 4 -1 5 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 O-Li+ M SBV 1 3 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____603996 > ALDRICH > 603996 > - > - > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.3564 0.6167 0.0000 O 2 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -0.2055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 M ISO 1 1 18 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____597031 > ALDRICH > 597031 > - > - > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2048 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002678 > SIGMA-ALDRICH > B56307 > ALDRICH > 259357 > FLUKA > 17010 > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -2.2634 -0.1250 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -0.8750 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.3344 -0.1250 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____595489 > ALDRICH > 595489 > - > - > - > - > 16276406 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4830 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011689 > ALDRICH > 135070 > FLUKA > 06286 > - > - > 16276406 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 7.5643 -2.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5643 -3.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -4.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -3.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -2.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -2.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -3.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -4.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -4.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -4.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -3.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -4.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -2.7882 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.3396 -1.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -3.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 12 14 1 0 0 0 0 9 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013108 > ALDRICH > 232238 > FLUKA > 82815 > - > - > 16276406 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.8865 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 0.4338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 1.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -0.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 0.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -1.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 0.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 7 9 2 0 7 10 2 0 7 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00072580 > FLUKA > 28270 > - > - > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.1512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1512 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -0.9733 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.9733 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 3 5 2 0 2 6 1 0 2 7 1 0 M ISO 1 3 13 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04118158 > ALDRICH > 604267 > - > - > - > - > 16276406 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.3560 1.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0372 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 1.0704 -0.3753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 0.0359 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.1974 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 M ISO 1 2 13 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____617504 > ALDRICH > 617504 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 6.0667 -5.8012 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 6.0667 -4.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1384 -6.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 -6.0089 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -6.4200 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0 5.4061 -7.1320 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -6.8310 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -5.7080 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M ISO 2 1 13 5 13 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074861 > ALDRICH > 607401 > - > - > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 5.6451 -6.9292 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -6.2355 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0 6.1545 -5.8449 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 6.1791 -5.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 -6.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -5.3708 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -6.6458 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 M ISO 2 2 13 3 13 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____607525 > ALDRICH > 607525 > - > - > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 88788 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 73645 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 78772 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 17819 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 77757 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 09653 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 91792 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 91701 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 91699 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 98568 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 98556 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 98489 > RIEDEL > 61030 > - > - > 16276406 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.4830 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -0.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149976 > ALDRICH > 448737 > FLUKA > 09568 > - > - > 16276406 $$$$ 29 22 0 0 0 0 0 0 0 0 1 V2000 -1.1917 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -4.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -0.1542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3625 -3.0917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6667 1.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -3.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -2.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 3 2 0 0 0 0 7 2 2 0 0 0 0 8 4 2 0 0 0 0 9 1 2 0 0 0 0 10 5 2 0 0 0 0 13 1 1 0 0 0 0 14 5 1 0 0 0 0 15 2 1 0 0 0 0 16 4 1 0 0 0 0 17 3 1 0 0 0 0 18 11 1 0 0 0 0 19 11 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 12 1 0 0 0 0 23 12 1 0 0 0 0 24 20 1 0 0 0 0 25 18 1 0 0 0 0 26 19 1 0 0 0 0 27 23 1 0 0 0 0 28 21 1 0 0 0 0 29 22 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040600 > FLUKA > 06561 > - > - > - > - > 16276406 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008124 > ALDRICH > 127442 > FLUKA > 08398 > - > - > 16276406 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.8413 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 0.4205 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051050 > ALDRICH > 151777 > - > - > - > - > 16276406 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.4432 0.1418 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.4432 1.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -0.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 0.1418 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.6113 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 M ISO 1 1 13 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____604224 > ALDRICH > 604224 > - > - > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 -3.1694 2.5054 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004169 > FLUKA > 91700 > RIEDEL > 61030 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CCl3 M SBV 1 3 -4.0800 3.2779 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004177 > SIGMA-ALDRICH > T6399 > FLUKA > 49948 > SIGMA > T8657 > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CCl3 M SBV 1 3 -4.0800 3.2779 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004177 > SIGMA-ALDRICH > T4885 > FLUKA > 49948 > SIGMA > T8657 > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2043 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -0.9747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 0.1483 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.4492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 CCl3 M SBV 1 3 -4.0800 3.2779 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004177 > SIGMA-ALDRICH > 27242 > FLUKA > 49948 > SIGMA > T8657 > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 1.1889 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 -1.0649 0.0000 O 2 0 0 0 0 0 0 0 0 0 0 0 -0.1099 1.1849 0.0000 O 2 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01075642 > ALDRICH > 487791 > - > - > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.1335 -0.0299 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -0.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -2.2799 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 0.7199 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 1.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00190375 > ALDRICH > 487856 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.1462 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 -0.9935 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 -0.1462 0.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 -0.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074856 > ALDRICH > 279307 > - > - > - > - > 16276406 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.0182 -0.2769 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -0.8319 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 -0.0182 0.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -0.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037367 > ALDRICH > 282022 > - > - > - > - > 16276406 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.3834 -0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 0.3249 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 0.3249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -1.9249 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 1.0749 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00190418 > ALDRICH > 485470 > - > - > - > - > 16276406 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 9.5750 -5.7792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1458 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2000 -5.8125 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 8.1458 -4.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 -6.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -6.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -6.1125 0.0000 Pol 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -7.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -6.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -6.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -7.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0042 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0042 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 9 19 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 15 1 1 0 0 0 0 16 1 2 0 0 0 0 17 22 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 21 10 2 0 0 0 0 22 11 1 0 0 0 0 23 10 1 0 0 0 0 24 11 2 0 0 0 0 25 16 1 0 0 0 0 26 15 2 0 0 0 0 27 26 1 0 0 0 0 27 25 2 0 0 0 0 18 8 2 0 0 0 0 20 9 1 0 0 0 0 M CHG 2 1 1 4 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03097926 > ALDRICH > 537500 > - > - > - > - > 16276406 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004220 > ALDRICH > 142859 > - > - > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.4417 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 0.9516 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 -2.3005 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -3.2964 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 3.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -0.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004167 > ALDRICH > T48208 > FLUKA > 90720 > - > - > 16276406 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004176 > ALDRICH > C34200 > FLUKA > 24281 > - > - > 16276406 $$$$