18 20 0 0 0 0 0 0 0 0 1 V2000 1.7077 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 0.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -1.2855 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 1 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 8 2 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410049 > ALDRICH > 655813 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1397 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.6784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0298 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 2.6770 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00453972 > ALDRICH > 642231 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.5340 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 0.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 -0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -1.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 5 17 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 HOCH^2 M SBV 1 17 -10.2357 7.6907 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05150365 > ALDRICH > 648493 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.5340 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 0.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 -0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -1.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 5 17 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 HOCH^2 M SBV 1 17 -10.2357 7.6907 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05150365 > ALDRICH > 653055 > - > - > - > - > 16314014 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1397 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 9 11 1 0 9 12 1 0 9 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00460277 > ALDRICH > 632481 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 12 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______06684 > FLUKA > 06684 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.8984 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -0.1909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 0.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -1.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -1.4591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798135 > ALDRICH > 650773 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.8400 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 8 2 0 0 0 13 16 1 0 0 0 16 17 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 ^CN M SBV 1 17 -6.3056 7.9156 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07368905 > ALDRICH > 650803 > - > - > - > - > 16314014 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.3548 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 1 7 1 0 7 8 1 0 7 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 12 14 1 0 12 15 1 0 12 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01830170 > ALDRICH > 638226 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.3125 1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 0.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 2.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 0.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -0.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -0.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 8 1 0 0 0 0 13 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410025 > ALDRICH > 655783 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1962 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 1.0291 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 0.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 1 8 1 0 9 10 1 0 9 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 7 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411381 > ALDRICH > 646385 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.7210 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -0.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 0.7715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 0.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 0.4632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0743 1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2521 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 1.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 7 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 8 13 1 0 0 0 0 G 13 7 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 2 M SMT 1 Boc M SBV 1 2 -0.6600 0.3100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179231 > ALDRICH > 655503 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1409 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -1.4416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 9 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 2 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410017 > ALDRICH > 654574 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3673 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -0.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701315 > ALDRICH > 648779 > - > - > - > - > 16314014 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 7.5643 -2.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5643 -3.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -4.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -3.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 -2.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -2.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -3.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -4.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -4.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -4.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -3.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -4.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -2.7882 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.3396 -1.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -3.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 12 14 1 0 0 0 0 9 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013108 > ALDRICH > 232238 > FLUKA > 82815 > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.4335 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9531 -3.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9531 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -3.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -3.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 -3.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 -4.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 -4.0373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 -3.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -4.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410007 > ALDRICH > 655767 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1974 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.4118 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 8 1 0 0 0 12 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265157 > ALDRICH > 681482 > - > - > - > - > 16314014 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.6929 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -0.5750 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.4070 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797092 > ALDRICH > 682047 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.4250 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9446 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9446 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 0.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 1.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9452 0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 1.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 G 14 8 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 3 M SMT 1 Boc M SBV 1 3 0.0000 -0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369743 > ALDRICH > 651575 > - > - > - > - > 16314014 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.2416 5.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 4.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 6.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 3.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 3.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 5.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 7.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 3.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 3.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 6.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 8.5971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 7.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 8.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 0.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 -3.7083 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -8.5971 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00058193 > ALDRICH > P0256 > - > - > - > - > 16314014 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 4.3833 -6.7333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0333 -5.3042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7958 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -4.5583 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.7000 -7.4917 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.6208 -4.5958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -7.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -5.3583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -4.3458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 -4.7667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1625 -3.7583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9125 -6.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -8.2917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -7.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -7.7042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 5 1 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 6 1 0 0 0 0 16 6 1 0 0 0 0 17 2 2 0 0 0 0 18 1 2 0 0 0 0 19 3 2 0 0 0 0 20 4 2 0 0 0 0 21 18 1 0 0 0 0 22 17 1 0 0 0 0 23 20 1 0 0 0 0 24 19 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 M CHG 4 1 1 2 1 5 -1 6 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01073546 > ALDRICH > 483885 > - > - > - > - > 16314014 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 2.7120 -7.2787 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4768 -7.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 -7.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 -7.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 -7.2327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7120 -6.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 -6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 -6.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -6.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -7.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 -7.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3683 -7.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 -7.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 -6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3683 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -6.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -5.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 -5.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 -5.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5092 -4.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 -5.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -5.7450 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 4.7067 -5.8700 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 1 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 7 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 M CHG 4 1 1 5 1 22 -1 23 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00032081 > SIGMA > T6509 > - > - > - > - > 16314014 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1360 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 8 11 1 0 10 12 1 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006386 > ALDRICH > D98807 > FLUKA > 72370 > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.0375 -1.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -1.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -1.6616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 1.2216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 0.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 1.2145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0384 1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 2.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 G 14 8 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 3 M SMT 1 Boc M SBV 1 3 -1.0200 0.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369734 > ALDRICH > 649767 > - > - > - > - > 16314014 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -2.0428 1.4179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0428 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7552 0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 1.8324 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.4768 1.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 3.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 3.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 2.6604 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1004 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 0.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 3.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 3.0075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7917 2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 3.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 3.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 4 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 5 1 0 0 0 0 2 16 1 0 0 0 0 13 23 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 2 0 0 0 0 18 23 1 0 0 0 0 G 16 2 OCH3 G 23 13 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 16 17 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.7200 0.4200 M SAL 2 7 18 19 20 21 22 23 24 M SBL 2 1 10 M SMT 2 Boc M SBV 2 10 -0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08277035 > ALDRICH > 19578 > - > - > - > - > 16314014 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 4.0340 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 -1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -1.1319 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -1.1319 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4580 0.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 0.5124 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8819 0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.9791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3396 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -2.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 -1.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 16 21 1 0 0 0 0 G 14 8 Boc G 21 8 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 13 M SMT 1 Boc M SBV 1 13 -0.7100 -0.4100 M SAL 2 7 16 17 18 19 20 21 22 M SBL 2 1 14 M SMT 2 Boc M SBV 2 14 -0.6100 0.8500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784371 > ALDRICH > 655848 > - > - > - > - > 16314014 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7377 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -1.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -0.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 0.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052019 > ALDRICH > M8765 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -3.4861 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 -0.2628 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0571 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -0.9747 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3451 0.9732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 0.1740 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -0.2628 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0571 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.9747 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3451 0.9732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 13 16 1 0 0 0 14 17 1 0 0 0 9 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00067336 > ALDRICH > H6377 > - > - > - > - > 16314014 $$$$ 31 30 0 0 0 0 0 0 0 0 1 V2000 -1.2773 1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 3.1440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 3.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 3.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 3.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 3.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -0.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -0.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -1.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -1.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 0.6731 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2879 3.1426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 2.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 3.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 3.8547 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2773 -3.4435 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2773 -2.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -3.8547 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1530 1.6686 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.1530 0.6373 0.0000 Na 0 3 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 9 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 3 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 4 22 1 0 10 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 18 27 1 0 27 28 2 0 27 29 1 0 M CHG 6 22 -1 26 -1 27 1 29 -1 30 1 31 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 23 24 25 26 M SBL 1 1 24 M SMT 1 SO3– M SBV 1 24 -9.6057 6.2424 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 27 28 29 M SBL 2 1 28 M SMT 2 NO2 M SBV 2 28 -11.0298 5.8313 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037623 > ALDRICH > N6265 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02684110 > ALDRICH > 645982 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -1.0305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 4 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 10 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 ^SCH3 M SBV 1 17 -7.3022 5.8602 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07368909 > ALDRICH > 654485 > - > - > - > - > 16314014 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.7849 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 2.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -2.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 6 13 1 0 13 14 1 0 13 15 2 0 9 16 1 0 16 17 1 0 16 18 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015430 > FLUKA > 14461 > - > - > - > - > 16314014 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 -2.1361 0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 -0.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -1.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -1.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 -1.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 0.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 1.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 0.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 -0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 3 14 2 0 0 0 12 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 12 1 0 0 0 16 20 1 0 0 0 20 21 1 0 0 0 17 22 1 0 0 0 22 23 1 0 0 0 18 24 1 0 0 0 24 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 21 M SMT 1 OCH3 M SBV 1 21 -7.9847 7.0514 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 23 M SMT 2 OCH3 M SBV 2 23 -7.6284 6.8458 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 24 25 M SBL 3 1 25 M SMT 3 OCH3 M SBV 3 25 -7.9843 6.2292 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075706 > SIGMA > P8588 > - > - > - > - > 16314014 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -3.1689 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -0.4154 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -0.0166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 0.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -0.0166 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3410 -0.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -0.8416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 -0.0166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 0.8084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 4 8 1 0 8 9 2 0 10 11 2 0 10 12 1 0 10 13 2 0 14 15 1 0 14 16 1 0 14 17 1 0 10 14 1 0 M CHG 2 3 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 16 M SMT 1 CF3 M SBV 1 16 -0.8279 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210068 > ALDRICH > 69701 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 1 1 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006300 > ALDRICH > B14000 > FLUKA > 13060 > - > - > 16314014 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006415 > ALDRICH > 213373 > FLUKA > 83275 > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.8414 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 5 8 1 0 7 9 1 0 7 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 8 2 0 12 16 1 0 16 17 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410033 > ALDRICH > 650781 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.9069 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 9 10 1 0 9 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411296 > ALDRICH > 634441 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.4958 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -0.6194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -0.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 5 8 1 0 9 10 1 0 9 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 7 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -0.7121 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03425358 > ALDRICH > 643920 > - > - > - > - > 16314014 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.8620 -1.5656 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 0.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 -1.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 -0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -1.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 2.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 -2.1129 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2 11 1 0 2 3 2 0 4 8 1 0 4 5 1 0 1 6 1 0 1 7 2 0 8 13 2 0 9 12 1 0 3 10 1 0 11 15 2 0 10 12 2 0 10 13 1 0 1 14 1 0 7 15 1 0 6 16 2 0 5 17 1 0 5 18 1 0 18 19 1 0 17 20 1 0 11 16 1 0 4 9 2 0 M CHG 2 1 1 21 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00031908 > ALDRICH > D3418 > FLUKA > 36806 > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 3.4203 -5.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -6.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -6.8294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -6.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -5.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 -6.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 -6.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 -5.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9985 -5.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9964 -4.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 -3.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 -4.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 -5.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -7.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 -6.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006301 > ALDRICH > P57409 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.3140 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 -6.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 -7.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7429 -6.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7429 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 -5.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -5.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 -4.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4634 -7.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 -8.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -6.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -5.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1755 -6.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1791 -6.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 G 11 7 OCH3 G 13 9 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 8 M SDI 1 4 4.0100 -5.6800 4.2200 -6.0400 M SMT 1 OCH3 M SBV 1 8 0.7200 0.4200 M SAL 2 2 13 14 M SBL 2 1 9 M SDI 2 4 8.0400 -7.1600 7.8300 -6.8000 M SMT 2 OCH3 M SBV 2 9 -0.7100 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00034767 > ALDRICH > 540234 > - > - > - > - > 16314014 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006267 > ALDRICH > 146846 > - > - > - > - > 16314014 $$$$ 30 31 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9939 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5828 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5828 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 4 21 1 0 0 0 11 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00800915 > ALDRICH > 482250 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.0789 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -6.3760 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5078 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -4.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 -6.3760 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7586 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 -4.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 -7.2032 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0375 -7.2000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 8 4 1 0 0 0 0 3 13 1 0 0 0 0 1 2 2 0 0 0 0 9 14 1 0 0 0 0 M CHG 4 3 1 9 1 13 -1 14 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065169 > ALDRICH > 364177 > - > - > - > - > 16314014 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -0.0042 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.4167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -0.8208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 6 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 1 2 0 0 0 0 9 4 2 0 0 0 0 10 3 1 0 0 0 0 11 6 1 0 0 0 0 12 7 2 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 7 1 0 0 0 0 16 12 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 4 5 1 0 0 0 0 11 14 2 0 0 0 0 16 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00963151 > ALDRICH > 518891 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.5209 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 -1.4459 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1935 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -0.2084 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 10 13 1 0 13 14 1 0 M CHG 2 10 1 15 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134219 > ALDRICH > 362085 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129044 > ALDRICH > 385638 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.6542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.4125 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -1.5958 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 1 1 0 0 0 0 4 6 2 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 3 1 0 0 0 0 11 5 2 0 0 0 0 12 11 1 0 0 0 0 7 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863744 > ALDRICH > 521264 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 2 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006306 > ALDRICH > 219584 > - > - > - > - > 16314014 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -0.8208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.8208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 3 6 2 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 5 1 0 0 0 0 13 4 2 0 0 0 0 14 7 1 0 0 0 0 15 6 1 0 0 0 0 16 13 1 0 0 0 0 17 15 2 0 0 0 0 18 14 2 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 12 16 2 0 0 0 0 20 9 2 0 0 0 0 8 19 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863557 > ALDRICH > 494070 > - > - > - > - > 16314014 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006443 > ALDRICH > B30405 > - > - > - > - > 16314014 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010709 > ALDRICH > 303933 > - > - > - > - > 16314014 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.4083 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 0.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 4 2 0 0 0 0 14 3 2 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 12 15 2 0 0 0 0 16 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00667770 > ALDRICH > 474665 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3603 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -0.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 -0.7834 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8017 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 1.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 2.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 2.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -2.0780 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 6 1 0 8 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 2 0 3 15 1 0 M CHG 2 3 1 15 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047427 > ALDRICH > 410608 > - > - > - > - > 16314014 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 1 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 1 1 0 2 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006436 > ALDRICH > D213209 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 1 V2000 1.3931 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 2.6276 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 1.3931 1.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0.1655 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 2.6276 -1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0.1828 2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0.1655 -1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 1.3931 -2.6138 0.0000 N 0 0 0 0 0 0 0 0 0 3.8379 -2.6276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0310 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2793 2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0310 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5552 1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3034 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5690 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 7 8 1 0 0 0 14 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191783 > ALDRICH > 410616 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 3 1 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 2 0 15 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006311 > ALDRICH > 161705 > - > - > - > - > 16314014 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.4503 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 -1.4438 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0213 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 -2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 0.4641 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 3 13 1 0 14 13 1 0 15 14 1 0 M CHG 2 3 1 16 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134221 > ALDRICH > 362158 > - > - > - > - > 16314014 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.7862 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2034 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 1.5096 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 8 7 1 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 2 0 M CHG 2 3 1 16 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00031995 > ALDRICH > 151424 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.7781 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2585 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2585 -3.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -3.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -4.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -4.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -3.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -4.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410011 > ALDRICH > 654477 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.4944 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013450 > ALDRICH > 323675 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 5.4793 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -4.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -3.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -4.2073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 -2.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -2.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -3.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06616561 > ALDRICH > 687014 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 7 16 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023584 > ALDRICH > 72351 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.4932 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006356 > ALDRICH > B52603 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7109 2.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 1.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 0.4137 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0014 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -2.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -1.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 0.3131 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 M CHG 2 4 1 15 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011990 > ALDRICH > B23131 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 1 1 0 4 13 1 0 11 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059776 > ALDRICH > 496367 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006287 > ALDRICH > 143049 > FLUKA > 43792 > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.4969 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00999432 > ALDRICH > 695939 > - > - > - > - > 16314014 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 3.3460 -3.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -4.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -4.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -4.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -3.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -3.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 -3.0243 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 -3.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -2.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -3.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -2.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5206 -2.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 -2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -2.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 -2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -3.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 10 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052054 > ALDRICH > 698598 > - > - > - > - > 16314014 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 1.7764 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -0.8003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____198900 > ALDRICH > 198900 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.8173 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 -2.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 -2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8565 -2.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8565 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 -4.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 -4.6552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8565 -4.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8565 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3763 -4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9742 -4.6547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 3 0 0 0 0 G 13 11 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07437901 > ALDRICH > 686735 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -2.8157 3.6180 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076195 > ALDRICH > 522465 > - > - > - > - > 16314014 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 8 1 0 7 9 1 0 7 10 1 0 6 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 10 M SMT 1 t-Bu M SBV 1 10 0.0000 -0.8250 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006435 > ALDRICH > 142379 > FLUKA > 20580 > - > - > 16314014 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 3.6186 -6.4212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 -6.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 -6.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 -6.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 -5.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 -5.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -4.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -5.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4928 -5.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 -6.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 -6.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -5.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9595 -5.4758 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.9595 -4.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9595 -6.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7817 -5.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 G 8 0 TosO– M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 8 9 10 11 12 13 14 15 16 17 18 M SMT 1 TosO– M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00213729 > FLUKA > 56411 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.6588 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -1.4717 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2298 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 1.4129 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1999 2.6680 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9443 -2.6680 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9143 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 3 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041022 > ALDRICH > 215430 > FLUKA > 20583 > SIGMA > P9271 > 16314014 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.4564 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -4.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9760 -4.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -4.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9760 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9760 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.4250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9386 -2.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -2.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -2.7792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08705276 > ALDRICH > 677612 > - > - > - > - > 16314014 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -0.8882 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 -1.8548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -0.2062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 0.6173 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 9 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 11 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 10 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11044865 > ALDRICH > 698601 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 8 1 0 0 0 1 12 1 0 0 0 3 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006305 > ALDRICH > 249505 > FLUKA > 34775 > - > - > 16314014 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 3.0667 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -7.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -7.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -6.1375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8042 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -7.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -7.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 3 2 0 0 0 0 11 9 1 0 0 0 0 12 9 1 0 0 0 0 13 14 1 0 0 0 0 14 12 1 0 0 0 0 15 7 1 0 0 0 0 16 11 1 0 0 0 0 17 13 1 0 0 0 0 18 10 1 0 0 0 0 19 4 1 0 0 0 0 20 5 1 0 0 0 0 15 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210006 > FLUKA > 04085 > - > - > - > - > 16314014 $$$$ 50 49 0 0 0 0 0 0 0 0 1 V2000 0.7083 -5.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -5.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -6.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -5.7827 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7869 -5.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -5.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 -5.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -5.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 -5.7367 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5412 -6.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -6.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -4.2125 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.0500 -4.2458 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 -13.8743 -5.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1579 -5.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4504 -6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7311 -5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0317 -6.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3149 -5.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6057 -6.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8888 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1796 -6.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4627 -5.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7618 -6.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0449 -5.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3309 -6.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -5.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -5.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -6.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -5.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 -5.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -6.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -5.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 -6.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -5.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -6.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -6.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -5.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -6.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -5.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 -5.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -6.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 -5.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 -6.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 -5.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0950 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 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 6 7 2 0 0 0 0 7 2 1 0 0 0 0 1 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 1 1 0 0 0 0 10 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 G 32 10 H3C(H2C)16H2C G 33 5 CH2(CH2)16CH3 M CHG 4 5 1 10 1 13 -1 14 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 M SAL 1 3 30 31 32 M SBL 1 1 31 M SMT 1 H3C(H2C)16H2C M SBV 1 31 0.8300 -0.0100 M SAL 2 15 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 M SAL 2 3 48 49 50 M SBL 2 1 32 M SMT 2 CH2(CH2)16CH3 M SBV 2 32 -0.8300 0.0200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192099 > FLUKA > 42361 > - > - > - > - > 16314014 $$$$ 43 49 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2070 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 0.2055 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 0.0000 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5012 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4265 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -3.5027 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 2 8 1 0 4 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 12 17 1 0 13 18 1 0 16 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 16 1 0 9 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 9 1 0 7 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 7 1 0 8 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 8 1 0 17 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 17 1 0 M CHG 2 3 1 18 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013355 > FLUKA > 43358 > - > - > - > - > 16314014 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 4.1740 -5.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -6.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 -7.2528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 -6.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 -6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6030 -7.2528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4280 -7.2528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -6.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8569 -7.2528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5714 -6.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5714 -6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8569 -5.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -5.6042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7476 -4.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -6.0153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.2858 -5.6028 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2858 -4.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9978 -6.0138 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 2 15 1 0 0 0 0 12 18 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 G 15 2 NO2 G 18 12 NO2 M CHG 4 15 1 17 -1 18 1 20 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 15 16 17 M SBL 1 1 11 M SDI 1 4 3.0800 -5.5500 2.8800 -5.9100 M SMT 1 NO2 M SBV 1 11 0.7100 -0.4100 M SAL 2 3 18 19 20 M SBL 2 1 12 M SDI 2 4 9.1500 -5.9100 8.9400 -5.5500 M SMT 2 NO2 M SBV 2 12 -0.7100 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006453 > ALDRICH > 158194 > FLUKA > 43765 > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4096 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 8 11 2 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074870 > ALDRICH > 311022 > - > - > - > - > 16314014 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 8 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 6 1 0 0 0 0 12 3 2 0 0 0 0 13 11 2 0 0 0 0 14 7 2 0 0 0 0 15 9 2 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 18 14 1 0 0 0 0 19 18 2 0 0 0 0 10 4 2 0 0 0 0 5 9 1 0 0 0 0 15 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191705 > ALDRICH > 402222 > - > - > - > - > 16314014 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.8401 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 0.4139 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 2 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 1 2 2 0 0 0 0 18 19 3 0 0 0 0 G 18 14 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 19 M SMT 1 CN M SBV 1 19 -0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191724 > ALDRICH > 402435 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006370 > ALDRICH > 284599 > SIGMA > A5656 > - > - > 16314014 $$$$ 21 23 0 0 0 1 V2000 -1.0862 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1552 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.3345 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0862 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1552 -2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2414 -0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 1.0690 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2414 -3.2034 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3448 -1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 2.1552 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 1.0690 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3448 -2.5966 0.0000 C 0 0 0 0 0 0 0 0 0 3.2276 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 2.1552 -2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 1.0690 2.9448 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0552 3.0586 0.0000 O 0 0 0 0 0 0 0 0 0 4.3448 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 3.2759 -3.2034 0.0000 C 0 0 0 0 0 0 0 0 0 4.3448 -2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 11 15 1 0 0 0 11 16 2 0 0 0 13 17 1 0 0 0 13 18 2 0 0 0 15 19 2 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 8 12 2 0 0 0 10 14 2 0 0 0 20 21 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00418438 > ALDRICH > 546321 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5547 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.4294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 1.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -0.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -1.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -1.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 8 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010691 > ALDRICH > P65401 > - > - > - > - > 16314014 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.4944 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 1 9 1 0 5 10 1 0 10 11 1 0 10 12 2 0 11 13 1 0 13 14 1 0 13 15 2 0 14 16 1 0 16 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799535 > ALDRICH > 472271 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 2 0 14 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006310 > ALDRICH > 301884 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0667 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427128 > ALDRICH > 552852 > - > - > - > - > 16314014 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.3546 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 1.4445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 2.2666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 1.4445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 2 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 5 18 1 0 18 19 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 15 M SMT 1 CF3 M SBV 1 15 -3.7079 3.7992 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 18 19 M SBL 2 1 19 M SMT 2 CN M SBV 2 19 -2.9986 3.3867 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00474273 > ALDRICH > 586889 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.3542 -0.2042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3583 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 6 2 0 0 0 0 11 10 1 0 0 0 0 12 8 1 0 0 0 0 12 9 1 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00973146 > ALDRICH > 591726 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 1 7 1 0 5 8 1 0 4 9 1 0 2 10 1 0 6 11 1 0 8 12 2 0 8 13 1 0 7 14 2 0 7 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023120 > ALDRICH > 555843 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006430 > ALDRICH > 123676 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 6 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006253 > ALDRICH > 250430 > - > - > - > - > 16314014 $$$$ 19 21 0 0 0 1 V2000 -1.0966 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1759 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0138 -0.1897 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0966 1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2586 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1759 -1.4759 0.0000 N 0 0 0 0 0 0 0 0 0 1.1034 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0138 2.3483 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3414 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2586 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 2.1828 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 1.1034 1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0138 3.5966 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.3414 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 3.2655 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 2.1828 -1.4759 0.0000 N 0 0 0 0 0 0 0 0 0 4.3483 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 3.2655 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 4.3483 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 11 15 2 0 0 0 11 16 1 0 0 0 15 17 1 0 0 0 16 18 2 0 0 0 17 19 2 0 0 0 8 12 2 0 0 0 10 14 2 0 0 0 18 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191930 > ALDRICH > 405868 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.4122 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -1.4566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 1.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 -1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 1.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 10 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00062784 > ALDRICH > 458589 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 8 1 0 7 9 2 0 5 7 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023572 > ALDRICH > 454826 > - > - > - > - > 16314014 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 0.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 9 13 1 0 13 14 1 0 13 15 2 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 19 M SMT 1 OCH3 M SBV 1 19 -5.6783 6.5297 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07368907 > ALDRICH > 654469 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______92309 > FLUKA > 92309 > - > - > - > - > 16314014 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 -1.2450 0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -0.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 1.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 -0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 1.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 -2.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 -1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 -0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 2.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 1.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 2.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 18 1 0 18 4 1 0 4 5 2 0 5 1 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 18 19 2 0 5 20 1 0 21 22 2 0 4 21 1 0 12 2 1 0 21 6 1 0 3 23 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010112 > ALDRICH > 250333 > - > - > - > - > 16314014 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 0.0375 -0.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7458 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 5 4 1 0 0 0 0 14 13 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192045 > ALDRICH > 411086 > - > - > - > - > 16314014 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.7797 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -0.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 0.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 0.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -1.0571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 -0.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 -1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 5 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 8 2 0 0 0 13 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07368910 > ALDRICH > 656097 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.7733 1.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 -1.0587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 -0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 -0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 12 1 0 3 4 1 0 5 9 1 0 6 10 2 0 1 7 2 0 1 8 1 0 4 9 2 0 4 10 1 0 7 11 1 0 8 12 2 0 3 11 2 0 2 5 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006416 > FLUKA > 14455 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.0044 -2.0484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 1 4 1 0 5 6 1 0 4 6 2 0 2 5 2 0 7 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006420 > ALDRICH > P33429 > FLUKA > 79090 > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0486 -1.4181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 3 1 0 1 4 2 0 1 5 1 0 3 6 2 0 3 7 1 0 8 9 1 0 5 9 2 0 7 10 2 0 6 11 1 0 10 12 1 0 2 8 2 0 11 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006380 > ALDRICH > 209732 > FLUKA > 79085 > - > - > 16314014 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 5 8 1 0 0 0 2 9 1 0 0 0 4 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 9 13 2 0 0 0 10 14 2 0 0 0 11 15 1 0 0 0 12 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01882057 > ALDRICH > 659142 > - > - > - > - > 16314014 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.2569 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1720 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 0.1805 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 7 8 2 0 3 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 M CHG 2 3 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011996 > ALDRICH > 326259 > - > - > - > - > 16314014 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.2836 -3.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 -3.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -4.3270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 -3.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 -3.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 -2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -4.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4307 -5.1631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -1.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 -1.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -2.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -2.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00277472 > ALDRICH > 535508 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038046 > ALDRICH > 121193 > - > - > - > - > 16314014 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -2.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 5 2 0 0 0 0 11 8 2 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 9 1 0 0 0 0 15 5 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 13 1 0 0 0 0 19 11 1 0 0 0 0 20 14 2 0 0 0 0 21 12 2 0 0 0 0 22 17 1 0 0 0 0 23 16 1 0 0 0 0 6 4 2 0 0 0 0 17 19 2 0 0 0 0 20 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094027 > ALDRICH > 546348 > - > - > - > - > 16314014 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 6 8 1 0 0 0 2 9 1 0 0 0 10 5 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 1 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 14 18 2 0 0 0 10 19 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005950 > ALDRICH > 137030 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 4 8 1 0 9 7 1 0 10 9 1 0 11 10 1 0 7 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006336 > ALDRICH > 325201 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.0705 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -1.0705 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 6 13 1 0 0 0 9 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00234587 > ALDRICH > 513881 > - > - > - > - > 16314014 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 1.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4250 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.5833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5708 -0.5833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1417 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 7 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 2 2 0 0 0 0 9 6 1 0 0 0 0 10 5 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 13 4 1 0 0 0 0 14 6 2 0 0 0 0 15 5 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 15 2 0 0 0 0 19 14 1 0 0 0 0 20 11 1 0 0 0 0 21 18 1 0 0 0 0 22 13 1 0 0 0 0 23 13 1 0 0 0 0 24 13 1 0 0 0 0 25 16 1 0 0 0 0 26 16 1 0 0 0 0 27 16 1 0 0 0 0 28 17 1 0 0 0 0 29 17 1 0 0 0 0 30 17 1 0 0 0 0 8 4 1 0 0 0 0 20 19 2 0 0 0 0 21 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093731 > ALDRICH > 520268 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006212 > FLUKA > 14453 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00704054 > ALDRICH > 480657 > - > - > - > - > 16314014 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 5.7993 -5.7490 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 4.9639 -5.7543 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 -4.7865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 -5.7521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 -6.6252 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -2.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 -3.3679 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5202 -2.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 -2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 -1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 -4.1929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -2.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -3.3405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 -2.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -5.7762 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -5.0415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 -5.7842 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -6.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 8 12 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 19 20 1 0 0 0 0 6 7 2 0 0 0 0 19 21 1 0 0 0 0 7 8 1 0 0 0 0 19 22 1 0 0 0 0 M CHG 2 1 -1 8 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00142628 > ALDRICH > 381373 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -3.5042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012753 > ALDRICH > C68407 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012752 > ALDRICH > 134740 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006251 > ALDRICH > 195057 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.3092 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.0089 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5947 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -2.1777 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 3 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 6 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129033 > ALDRICH > 467367 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.3542 -0.2042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3583 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 9 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 7 2 0 0 0 0 12 11 1 0 0 0 0 4 10 1 0 0 0 0 8 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01143321 > ALDRICH > 596612 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.0680 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 9 2 0 7 16 1 0 7 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006397 > ALDRICH > 856525 > - > - > - > - > 16314014 $$$$ 42 48 0 0 0 0 0 0 0 0 1 V2000 -3.3000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 1.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 1.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 11 1 0 0 0 0 5 1 2 0 0 0 0 6 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 5 1 0 0 0 0 10 3 2 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 23 1 0 0 0 0 15 5 1 0 0 0 0 16 3 1 0 0 0 0 17 4 1 0 0 0 0 18 6 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 18 2 0 0 0 0 22 17 1 0 0 0 0 23 26 2 0 0 0 0 24 13 2 0 0 0 0 25 24 1 0 0 0 0 26 13 1 0 0 0 0 27 20 2 0 0 0 0 28 21 1 0 0 0 0 29 22 2 0 0 0 0 30 19 1 0 0 0 0 31 18 1 0 0 0 0 32 17 2 0 0 0 0 33 16 1 0 0 0 0 34 15 2 0 0 0 0 35 27 1 0 0 0 0 36 29 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 32 1 0 0 0 0 40 31 2 0 0 0 0 41 33 2 0 0 0 0 42 34 1 0 0 0 0 9 8 2 0 0 0 0 35 42 2 0 0 0 0 38 30 2 0 0 0 0 25 14 2 0 0 0 0 2 4 2 0 0 0 0 36 39 2 0 0 0 0 37 28 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093699 > ALDRICH > 516902 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4387 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -0.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 0.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006451 > ALDRICH > B51801 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 3 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006280 > ALDRICH > P33402 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.1410 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075304 > ALDRICH > 344737 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 1 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 1 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 3 1 0 5 15 2 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075238 > ALDRICH > 341673 > - > - > - > - > 16314014 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.4083 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 2 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 8 2 0 0 0 0 16 7 2 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 14 17 2 0 0 0 0 18 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00226068 > ALDRICH > 457191 > - > - > - > - > 16314014 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -0.7208 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0042 -1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 5 1 0 0 0 0 16 12 1 0 0 0 0 17 11 1 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 20 16 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192029 > ALDRICH > 417033 > - > - > - > - > 16314014 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 11 6 2 0 0 0 0 12 10 2 0 0 0 0 13 9 1 0 0 0 0 14 7 2 0 0 0 0 15 8 1 0 0 0 0 16 13 2 0 0 0 0 17 19 2 0 0 0 0 18 15 2 0 0 0 0 19 14 1 0 0 0 0 4 6 1 0 0 0 0 16 18 1 0 0 0 0 17 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321386 > ALDRICH > 483370 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 1 V2000 -1.0103 -0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0.2690 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2379 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0655 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 1.2931 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5241 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3517 -0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 2.5793 -0.5310 0.0000 O 0 0 0 0 0 0 0 0 0 1.0621 1.2724 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5793 0.4759 0.0000 N 0 0 0 0 0 0 0 0 0 3.6345 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 4.9345 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051830 > ALDRICH > 423971 > - > - > - > - > 16314014 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 5.3292 -7.5167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4500 -5.3667 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.3292 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -4.5417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -6.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 -5.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -5.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -8.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -8.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 6 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 13 1 1 0 0 0 0 14 8 1 0 0 0 0 15 8 2 0 0 0 0 16 13 1 0 0 0 0 17 14 2 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 7 3 1 0 0 0 0 17 19 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274306 > ALDRICH > 455105 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047458 > ALDRICH > 121231 > - > - > - > - > 16314014 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 2.8375 -5.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2667 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -6.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -6.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -6.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -6.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 2 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 3 1 0 0 0 0 12 11 2 0 0 0 0 13 10 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 16 1 1 0 0 0 0 18 17 1 0 0 0 0 19 17 1 0 0 0 0 2 8 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149583 > ALDRICH > 247723 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.6620 -7.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -8.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -8.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -8.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -7.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -6.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -6.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -5.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -4.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -4.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -4.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -5.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -6.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -4.3632 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5211 -3.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -4.7743 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 11 14 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 14 11 NO2 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 13 M SDI 1 4 4.8500 -4.3100 4.6500 -4.6700 M SMT 1 NO2 M SBV 1 13 0.7000 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006445 > ALDRICH > N14204 > - > - > - > - > 16314014 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.3542 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 12 4 2 0 0 0 0 13 3 2 0 0 0 0 14 9 2 0 0 0 0 15 11 2 0 0 0 0 16 12 1 0 0 0 0 17 16 2 0 0 0 0 18 10 1 0 0 0 0 19 11 1 0 0 0 0 20 16 1 0 0 0 0 10 5 2 0 0 0 0 6 9 1 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191703 > ALDRICH > 402230 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 2 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129774 > ALDRICH > 362492 > - > - > - > - > 16314014 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.1256 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 2 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 4 17 1 0 0 0 0 13 18 1 0 0 0 0 1 2 2 0 0 0 0 18 19 3 0 0 0 0 G 18 13 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 19 M SMT 1 CN M SBV 1 19 -0.7200 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191728 > ALDRICH > 402311 > - > - > - > - > 16314014 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 -0.8956 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -1.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -1.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -1.3089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 1.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 0.4839 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0010 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 15 1 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 9 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 20 1 0 0 0 0 1 2 2 0 0 0 0 20 21 3 0 0 0 0 G 20 12 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 21 M SMT 1 CN M SBV 1 21 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191738 > ALDRICH > 402303 > - > - > - > - > 16314014 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.6042 -4.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6030 -4.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 -2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -3.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 2 4 1 0 0 0 0 9 10 1 0 0 0 0 4 5 2 0 0 0 0 10 11 2 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 6 1 2 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 G 1 0 NO2 M CHG 2 4 1 7 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 1 2 3 4 5 6 7 8 9 10 11 12 13 M SDI 1 4 4.5000 -7.8200 4.5000 -1.9800 M SMT 1 NO2 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006208 > ALDRICH > 183490 > - > - > - > - > 16314014 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.2219 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.4111 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7930 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 0.2564 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 8 7 1 0 9 8 1 0 9 10 1 0 9 11 1 0 11 12 1 0 10 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 10 1 0 M CHG 2 3 1 18 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036054 > ALDRICH > 550833 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4215 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 6 11 1 0 11 7 1 0 7 8 1 0 8 9 1 0 3 10 1 0 11 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009779 > ALDRICH > 245399 > - > - > - > - > 16314014 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 -0.6875 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -0.8208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7417 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -2.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 1 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 7 1 0 0 0 0 15 8 1 0 0 0 0 16 19 2 0 0 0 0 17 5 1 0 0 0 0 18 4 1 0 0 0 0 19 13 1 0 0 0 0 20 12 2 0 0 0 0 21 16 1 0 0 0 0 22 14 1 0 0 0 0 23 15 1 0 0 0 0 24 23 1 0 0 0 0 25 22 1 0 0 0 0 2 4 2 0 0 0 0 20 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00184778 > ALDRICH > 592331 > - > - > - > - > 16314014 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4042 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -1.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 0.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006405 > ALDRICH > 197033 > - > - > - > - > 16314014 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -2.5546 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 10 15 2 0 0 0 0 6 16 1 0 0 0 0 2 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 1 2 2 0 0 0 0 19 20 3 0 0 0 0 G 19 13 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 20 M SMT 1 CN M SBV 1 20 -0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191732 > ALDRICH > 402443 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012752 > ALDRICH > 416835 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.1888 -5.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -6.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -6.7597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -6.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -5.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -5.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -5.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 -5.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 -6.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 -7.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0487 -8.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0487 -8.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7607 -7.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -4.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 G 14 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 0.0000 -0.8300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701547 > ALDRICH > 561347 > - > - > - > - > 16314014 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 7 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006390 > ALDRICH > B98409 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.4994 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 2 0 7 9 1 0 8 10 1 0 8 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006357 > ALDRICH > 197459 > - > - > - > - > 16314014 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -0.4690 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.1422 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 2.0031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1398 2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 0.1669 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1373 1.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -1.7022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7287 -2.4142 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 -2.1133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -0.9902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 0.1669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8339 -0.5451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.2441 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 0.8789 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 15 1 0 0 0 0 1 2 2 0 0 0 0 13 12 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 G 15 7 CF3 G 19 12 CF3 M CHG 2 9 1 13 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 15 16 17 18 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 0.7200 0.4200 M SAL 2 4 19 20 21 22 M SBL 2 1 7 M SMT 2 CF3 M SBV 2 7 0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321272 > ALDRICH > 472638 > - > - > - > - > 16314014 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 1.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 1.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 4 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863731 > ALDRICH > 515477 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 4 13 1 0 0 0 11 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006441 > ALDRICH > 569593 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 1 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 1 1 0 0 0 5 13 1 0 0 0 10 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01740554 > ALDRICH > 513040 > - > - > - > - > 16314014 $$$$ 24 28 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -0.7915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 0.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 0.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -0.7915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 -0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 8 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 8 1 0 10 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 14 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134500 > ALDRICH > 379433 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 8 9 2 0 7 10 2 0 7 11 1 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006304 > ALDRICH > D8801 > FLUKA > 31547 > - > - > 16314014 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.8541 0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 -1.2408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.2408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 0.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.2328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075309 > ALDRICH > 344842 > - > - > - > - > 16314014 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -2.7366 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -1.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 0.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 1.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 -0.2953 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5997 -1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -0.3443 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 11 1 1 0 11 2 1 0 11 3 1 1 12 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 11 12 1 0 4 13 1 1 6 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 2 0 M CHG 2 14 1 20 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168146 > ALDRICH > 393452 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -3.2089 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 1 0 15 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010435 > ALDRICH > 282642 > - > - > - > - > 16314014 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.9296 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 7 16 2 0 12 17 2 0 15 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010106 > ALDRICH > 252999 > SIGMA > N1392 > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 4 13 1 0 0 0 11 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006441 > ALDRICH > 245739 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.4994 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6159 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.0313 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3585 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.6202 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 G 15 5 NO2 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209547 > ALDRICH > 431745 > - > - > - > - > 16314014 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 2.0625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -0.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -0.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 9 4 2 0 0 0 0 10 1 1 0 0 0 0 11 16 1 0 0 0 0 12 1 2 0 0 0 0 13 5 2 0 0 0 0 14 6 2 0 0 0 0 15 12 1 0 0 0 0 16 8 2 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 7 15 2 0 0 0 0 2 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01318320 > ALDRICH > 517763 > - > - > - > - > 16314014 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -2.5407 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 -0.3094 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1118 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 2.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -2.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 1.1315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 1.9565 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 6 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 12 16 1 0 15 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 M CHG 2 3 1 20 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012810 > ALDRICH > 283150 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.2683 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -0.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 -0.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -1.8346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 2 0 3 7 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 1 13 1 1 14 13 1 0 13 15 2 0 4 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075394 > ALDRICH > 347574 > - > - > - > - > 16314014 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 0.7125 1.9083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.7125 -0.5625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4250 1.4958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1250 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 1 1 0 0 0 0 12 15 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 11 1 0 0 0 0 16 4 1 0 0 0 0 17 4 1 0 0 0 0 9 2 2 0 0 0 0 M CHG 2 2 1 5 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00185917 > ALDRICH > 415391 > - > - > - > - > 16314014 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1409 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006281 > ALDRICH > 198870 > - > - > - > - > 16314014 $$$$ 27 26 0 0 0 0 0 0 0 0 1 V2000 3.7314 -6.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 -7.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -7.8999 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1603 -7.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 -6.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -6.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 -5.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 -5.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -6.7768 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1231 -6.2601 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 7.9665 -6.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 -6.3030 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 9.6103 -6.7155 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1231 -5.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 -7.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 -5.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 -7.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4814 -6.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4814 -7.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1959 -7.6791 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9103 -7.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9103 -6.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1959 -6.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1959 -5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4839 -4.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9079 -4.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M CHG 4 3 1 10 -1 14 -1 21 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074862 > ALDRICH > 303801 > - > - > - > - > 16314014 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.7182 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 2 7 1 0 4 8 1 0 5 9 1 0 1 10 1 0 9 11 2 0 9 12 1 0 10 13 2 0 10 14 1 0 12 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005951 > ALDRICH > 120227 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006394 > ALDRICH > B14205 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.7850 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 2.0597 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 2 0 11 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006431 > ALDRICH > C26879 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075321 > ALDRICH > 345423 > - > - > - > - > 16314014 $$$$ 26 24 0 0 0 0 0 0 0 0 1 V2000 7.2333 -5.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 -5.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6583 -5.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 -4.3982 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1.9047 -4.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -5.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -5.5403 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3336 -5.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -4.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -3.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9247 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6367 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3487 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0607 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 G 11 7 CH2(CH2)14CH3 M CHG 2 4 -1 7 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 1 26 M SBL 1 1 7 M SMT 1 CH2(CH2)14CH3 M SBV 1 7 0.0000 0.8300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150003 > ALDRICH > 285315 > - > - > - > - > 16314014 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.8427 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 8 17 1 0 16 18 1 0 8 19 2 0 16 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006454 > ALDRICH > 373605 > - > - > - > - > 16314014 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.0789 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -6.3760 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5078 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -4.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 -6.3760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 -4.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 -7.2032 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 8 4 1 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 3 1 13 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065168 > ALDRICH > 552933 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.1792 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 1 1 0 0 0 7 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 7 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -4.9071 5.7392 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 ^OCH3 M SBV 2 13 -5.9775 5.9447 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134493 > ALDRICH > 379336 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4417 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 1 2 0 0 0 0 12 3 2 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 7 1 0 0 0 0 13 14 2 0 0 0 0 10 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863537 > ALDRICH > 489387 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4417 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 1 2 0 0 0 0 12 3 2 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 7 1 0 0 0 0 13 14 2 0 0 0 0 10 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863537 > ALDRICH > 572411 > - > - > - > - > 16314014 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 5 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 6 1 0 7 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 1 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075233 > ALDRICH > 341525 > - > - > - > - > 16314014 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 3.7792 -6.0875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9042 -6.0875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0750 -6.0875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6125 -6.0875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2542 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2292 -6.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6542 -6.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 1 2 0 0 0 0 8 12 1 0 0 0 0 9 1 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 7 1 0 0 0 0 14 9 2 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 6 13 2 0 0 0 0 10 2 1 0 0 0 0 M CHG 4 1 1 2 1 3 -1 4 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167257 > ALDRICH > 373621 > - > - > - > - > 16314014 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.8833 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 1 2 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 11 14 2 0 0 0 0 17 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209545 > ALDRICH > 422576 > - > - > - > - > 16314014 $$$$ 25 28 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 17 11 2 0 0 0 0 18 10 1 0 0 0 0 19 8 2 0 0 0 0 20 9 1 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 25 1 0 0 0 0 24 19 1 0 0 0 0 25 20 2 0 0 0 0 6 4 1 0 0 0 0 22 24 2 0 0 0 0 23 18 2 0 0 0 0 16 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798576 > ALDRICH > 496375 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 1 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006423 > ALDRICH > 143057 > - > - > - > - > 16314014 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.7182 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 4 8 1 0 5 9 1 0 1 10 1 0 9 11 2 0 9 12 1 0 10 13 2 0 10 14 1 0 12 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023506 > ALDRICH > 120251 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.8705 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -1.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -1.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 1.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 1.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 4 13 1 0 0 0 13 14 1 0 0 0 11 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 ^OCH3 M SBV 1 14 -5.8628 3.8089 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 16 M SMT 2 OCH3 M SBV 2 16 -5.0407 3.6584 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00233880 > ALDRICH > 536040 > - > - > - > - > 16314014 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.1892 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 1 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006931 > ALDRICH > 197513 > - > - > - > - > 16314014 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.5812 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1228 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4103 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1228 -7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5353 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5353 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 -7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4103 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -7.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 3 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005944 > ALDRICH > 197505 > - > - > - > - > 16314014 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7750 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 10 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 6 7 2 0 0 0 0 12 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093688 > ALDRICH > 516147 > - > - > - > - > 16314014 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.5872 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 -0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00115039 > ALDRICH > 511676 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.1085 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -3.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -2.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631910 > ALDRICH > 668303 > - > - > - > - > 16314014 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006352 > ALDRICH > B30200 > FLUKA > 13850 > - > - > 16314014 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 4.7038 -8.7417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7038 -7.9167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5288 -8.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -9.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 -8.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 -8.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 -8.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 -9.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 -9.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 -9.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 -10.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -11.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -10.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -9.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -8.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -8.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -8.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -8.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -9.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -9.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4851 -6.0886 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.4962 -4.9933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4962 -7.0840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -6.0886 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -6.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3 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 9 3 1 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 2 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 4 1 0 0 0 0 1 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 1 4 1 0 0 0 0 26 30 1 0 0 0 0 M CHG 2 2 1 26 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042587 > ALDRICH > 358908 > FLUKA > 93464 > - > - > 16314014 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 2 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 4 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 4 1 0 1 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006434 > ALDRICH > 121983 > - > - > - > - > 16314014 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 4.4293 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -3.7552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 -2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -2.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 -2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5434 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 -3.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5434 -4.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -3.4552 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9115 -2.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -3.7542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 G 16 1 NO2 M CHG 2 16 1 18 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 16 17 18 M SBL 1 1 15 M SMT 1 NO2 M SBV 1 15 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410032 > ALDRICH > 654523 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.2346 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -3.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -3.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -4.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 -4.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 -4.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8234 -3.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 -3.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -2.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -4.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 6 1 1 0 0 0 0 10 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07787526 > ALDRICH > 667676 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.7812 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 2 0 0 0 8 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 8 M SMT 1 ^Boc M SBV 1 8 -4.6241 3.9553 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179232 > ALDRICH > 658707 > - > - > - > - > 16314014 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 0.5340 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -0.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -0.3655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 0.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -0.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 2 0 0 0 8 13 1 0 0 0 7 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 2 0 0 0 15 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 -2.1853 1.9455 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 15 16 17 18 19 20 21 M SBL 2 1 15 M SMT 2 Boc M SBV 2 15 -1.8293 2.5621 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784417 > ALDRICH > 659096 > - > - > - > - > 16314014 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.2114 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 8 10 1 0 0 0 4 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 10 2 0 0 0 14 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00444892 > ALDRICH > 658995 > - > - > - > - > 16314014 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.2114 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 13 16 1 0 0 0 4 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00444784 > ALDRICH > 658960 > - > - > - > - > 16314014 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.0056 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.3203 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4242 -0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -0.7665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 -0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 -0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -0.0701 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 1 0 0 0 0 7 8 2 0 0 0 0 11 12 2 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 9 5 2 0 0 0 0 13 14 2 0 0 0 0 4 1 2 0 0 0 0 14 15 1 0 0 0 0 15 10 2 0 0 0 0 6 7 1 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00218250 > ALDRICH > 658979 > - > - > - > - > 16314014 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 3.6622 1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -0.3028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 -1.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -1.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 0.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 -1.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 0.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 0.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 1 2 2 0 0 0 0 18 19 1 0 0 0 0 G 18 16 H3CO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 18 M SMT 1 H3CO M SBV 1 18 0.7200 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07368906 > ALDRICH > 656089 > - > - > - > - > 16314014 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 0.5071 -0.1663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -0.1663 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5071 0.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -0.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -1.0229 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9250 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 1.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 2 0 1 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 6 9 2 0 8 10 2 0 9 10 1 0 11 12 2 0 11 13 1 0 14 15 2 0 15 16 1 0 16 18 1 0 11 17 1 0 13 18 2 0 12 19 1 0 16 19 2 0 15 20 1 0 M CHG 2 2 -1 11 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043164 > ALDRICH > 47714 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 8 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006411 > ALDRICH > E47255 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006316 > ALDRICH > 144487 > - > - > - > - > 16314014 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 1 15 1 0 0 0 3 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027417 > ALDRICH > 245976 > - > - > - > - > 16314014 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 3 2 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191976 > ALDRICH > 392782 > - > - > - > - > 16314014 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006247 > ALDRICH > D216402 > FLUKA > 43650 > - > - > 16314014 $$$$ 32 35 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 1.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 3 6 1 0 4 7 1 0 4 8 1 0 8 9 1 0 7 10 1 0 6 11 1 0 5 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 12 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 12 1 0 10 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 10 1 0 9 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036918 > FLUKA > 87641 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006448 > ALDRICH > B52808 > FLUKA > 43640 > - > - > 16314014 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -3.2114 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00169022 > ALDRICH > 82963 > - > - > - > - > 16314014 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 9 8 1 0 10 9 1 0 8 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006359 > ALDRICH > E47247 > FLUKA > 82982 > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 3 1 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006288 > ALDRICH > 127221 > FLUKA > 43660 > - > - > 16314014 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.1877 -0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 0.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 -0.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 5 14 1 0 6 12 1 0 1 7 1 0 2 8 1 0 2 9 1 0 1 10 1 0 11 15 1 0 12 16 2 0 13 17 1 0 14 18 2 0 4 15 2 0 4 16 1 0 3 17 2 0 3 18 1 0 5 13 2 0 6 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043009 > ALDRICH > 43653 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.0833 -6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -5.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -5.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 -5.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -4.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -4.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -5.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 -5.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149416 > ALDRICH > 177296 > - > - > - > - > 16314014 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 5 13 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -3.2816 3.3276 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 CH3^O M SBV 2 12 -4.3496 3.5331 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784407 > ALDRICH > 658316 > - > - > - > - > 16314014 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 5.8833 -7.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -7.3958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -7.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -8.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -8.5903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 -8.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 -7.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -6.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -6.1181 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6895 -5.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 -4.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -4.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -4.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -5.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 -6.2098 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M CHG 2 9 1 15 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012821 > ALDRICH > P71517 > FLUKA > 83071 > - > - > 16314014 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 0.1850 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -0.8229 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 0.8257 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3259 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 0.4146 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 12 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 14 1 0 0 0 7 15 1 0 0 0 15 16 3 0 0 0 5 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 -6.0370 4.8390 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 17 18 19 M SBL 2 1 17 M SMT 2 NO2 M SBV 2 17 -6.0370 4.8390 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____707236 > ALDRICH > 707236 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.9281 -2.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 -3.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -3.4816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -3.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 -2.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -3.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 -3.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 -3.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 -4.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1528 -4.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 -4.0290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 -3.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1528 -3.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00171757 > ALDRICH > 702536 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.4135 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 -2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7135 -3.5483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1990 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 -3.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -3.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -4.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1010 -3.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5814 -3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5814 -3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1010 -4.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 -3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 -3.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 1 6 1 0 0 0 0 8 3 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01316364 > ALDRICH > 702528 > - > - > - > - > 16314014 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.3314 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -3.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 -2.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -3.6469 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2940 -3.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -3.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -4.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -4.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03791231 > ALDRICH > 702382 > - > - > - > - > 16314014 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.7386 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 -4.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2748 -3.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 -2.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 -2.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 -2.1445 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2841 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 -1.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 9 10 1 0 0 0 0 3 4 2 0 0 0 0 9 12 1 0 0 0 0 4 5 1 0 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 12 14 1 0 0 0 0 6 1 1 0 0 0 0 12 15 1 0 0 0 0 G 10 8 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 3 M SDI 1 4 5.6500 -2.3600 5.5100 -2.1000 M SMT 1 Boc M SBV 1 3 -0.5100 -0.2900 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10699435 > ALDRICH > 702056 > - > - > - > - > 16314014 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 4 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129061 > ALDRICH > 705055 > - > - > - > - > 16314014 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 4 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 7 13 1 0 0 0 10 14 1 0 0 0 9 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 9 2 0 0 0 12 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 12 2 0 0 0 15 25 1 0 0 0 24 26 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862437 > ALDRICH > 690619 > - > - > - > - > 16314014 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 -1.0755 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -1.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -2.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 0.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 -0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 0.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 2.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -0.4143 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 1 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 7 12 2 0 1 7 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 11 13 1 0 19 20 2 0 9 19 1 0 15 21 1 0 5 23 1 0 22 23 2 0 21 24 2 0 19 25 1 0 25 26 1 0 21 27 1 0 27 28 1 0 23 29 1 0 29 30 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 27 M SMT 1 OCH3 M SBV 1 27 -0.7144 -0.4126 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 27 28 M SBL 2 1 29 M SMT 2 OCH3 M SBV 2 29 -0.7145 0.4124 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 29 30 M SBL 3 1 31 M SMT 3 ^OCH3 M SBV 3 31 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11042545 > ALDRICH > 690163 > - > - > - > - > 16314014 $$$$