10 9 0 0 0 0 0 0 0 0 1 V2000 -2.8775 1.4240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02258670 > ALDRICH > 706922 > - > - > - > - > 16358884 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4277 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.6188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7108 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 1 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 3 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -7.7391 5.2579 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 13 14 15 M SBL 2 1 13 M SMT 2 NO2 M SBV 2 13 -7.0271 4.0247 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044680 > ALDRICH > 196541 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008921 > ALDRICH > 150045 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004514 > ALDRICH > 145769 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.3751 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 1 8 1 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075565 > ALDRICH > 371408 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 8 9 1 0 9 2 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321361 > ALDRICH > 479977 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 1 0 4 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00142876 > ALDRICH > 665827 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 6 8 1 0 0 0 5 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001502 > ALDRICH > 110531 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.1125 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -3.9458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8245 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -3.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8245 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 -2.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 -4.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 1 2 1 0 0 0 0 2 8 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064170 > ALDRICH > 104183 > - > - > - > - > 16358884 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.6792 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002881 > ALDRICH > 579963 > RIEDEL > 62428 > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 7 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683502 > ALDRICH > 527653 > - > - > - > - > 16358884 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.6792 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002881 > ALDRICH > 537640 > RIEDEL > 62428 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004632 > ALDRICH > C27107 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004635 > ALDRICH > 187887 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004629 > ALDRICH > 187895 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061206 > ALDRICH > 526541 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001443 > ALDRICH > 241113 > FLUKA > 66320 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.5554 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -3.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.2583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 -4.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 6 9 1 0 0 0 0 3 4 2 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004603 > ALDRICH > 264369 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.0885 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00236024 > ALDRICH > 526568 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 1 0 5 9 1 0 4 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -0.0000 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008362 > ALDRICH > 305960 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683557 > ALDRICH > 526576 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.2858 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.7175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 -1.5334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004601 > ALDRICH > 162515 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.6551 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004741 > ALDRICH > 186678 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 0.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004548 > ALDRICH > 190586 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001450 > ALDRICH > 186724 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.0801 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 -3.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 -3.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -3.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -2.9225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5896 -2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 -2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 -2.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134514 > ALDRICH > 380180 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004590 > ALDRICH > 218405 > FLUKA > 74870 > - > - > 16358884 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 6.8994 -2.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 -2.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 -2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 -2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 -3.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -3.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -2.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 -3.7690 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -4.3552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 -3.7415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -2.5416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -1.9554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 -2.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 4 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 2 3 1 0 0 0 0 1 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191478 > ALDRICH > 458112 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3535 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -6.2452 5.2085 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007086 > ALDRICH > 184160 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.9892 0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 2.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001444 > ALDRICH > 155926 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001443 > ALDRICH > 153087 > FLUKA > 66320 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.9203 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -2.4942 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004515 > ALDRICH > 132705 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -3.4354 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -0.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 1.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072703 > ALDRICH > 493953 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004631 > ALDRICH > 162507 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 3 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010445 > ALDRICH > 281794 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 7 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004609 > ALDRICH > 100293 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0551 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004645 > ALDRICH > 190292 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0692 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 7 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002888 > ALDRICH > 193844 > - > - > - > - > 16358884 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 3 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 -7.3869 5.5179 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -7.0309 6.1345 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007098 > ALDRICH > 193836 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014034 > ALDRICH > 389846 > - > - > - > - > 16358884 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.3729 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 4.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 1.8449 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8229 1.0950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5240 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.6549 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3729 -3.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 -3.4049 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00625756 > ALDRICH > 523542 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00238581 > ALDRICH > 523526 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4277 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 1 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -7.7391 4.6413 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007297 > ALDRICH > 188964 > - > - > - > - > 16358884 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.6792 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002881 > ALDRICH > 484296 > RIEDEL > 62428 > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093891 > ALDRICH > 526436 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 6.8023 -2.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -2.7471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1088 -3.5835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3888 -2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 -3.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 -4.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -2.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -3.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064168 > ALDRICH > 178829 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.9892 0.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003857 > ALDRICH > M38214 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01732720 > ALDRICH > 523496 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.2273 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -7.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -6.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -4.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 -8.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6458 -9.0958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -9.4792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -8.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 5 6 2 0 0 0 0 9 11 1 0 0 0 0 1 6 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004661 > ALDRICH > 232025 > - > - > - > - > 16358884 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3535 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 3 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -6.2452 5.2085 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 -6.9572 6.0307 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683526 > ALDRICH > 523488 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.9050 -6.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -6.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 -7.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 -6.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 -6.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 -5.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 -4.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -4.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -7.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 -8.2037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3304 -8.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -8.6148 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 3 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 5.4100 -7.9200 5.8200 -7.9200 M SMT 1 NO2 M SBV 1 8 0.0000 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007171 > ALDRICH > 187631 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004608 > ALDRICH > 187623 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0582 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427011 > ALDRICH > 526126 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002887 > ALDRICH > 228788 > - > - > - > - > 16358884 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 6 9 1 0 0 0 1 10 1 0 0 0 2 11 1 0 0 0 3 12 1 0 0 0 7 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192377 > ALDRICH > 403776 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 1 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004621 > ALDRICH > 233102 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002857 > ALDRICH > 484318 > FLUKA > 77699 > RIEDEL > 60248 > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.7141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.7098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -7.8326 3.2176 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004498 > ALDRICH > 319864 > - > - > - > - > 16358884 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4161 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 0.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 1.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -1.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 2 7 1 0 0 0 4 8 1 0 0 0 6 9 1 6 0 0 2 10 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167747 > FLUKA > 74509 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 1 2 3 4 5 6 7 8 9 M SMT 1 CH3(CH2)6CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002988 > FLUKA > 74850 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001525 > ALDRICH > C105104 > FLUKA > 29270 > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 2 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -6.1285 4.4426 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004659 > ALDRICH > 175536 > FLUKA > 55570 > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7133 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 1 6 1 0 6 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001574 > FLUKA > 87329 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002897 > ALDRICH > 183431 > FLUKA > 18053 > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6454 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -2.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 3.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -3.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004484 > ALDRICH > 111570 > FLUKA > 04640 > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.2857 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001510 > ALDRICH > C105805 > FLUKA > 55640 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.3792 -0.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -0.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3000 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701622 > ALDRICH > 571466 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004617 > ALDRICH > 166952 > FLUKA > 54840 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.6175 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004606 > ALDRICH > 146668 > FLUKA > 35448 > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 1 2 3 4 5 6 7 8 9 M SMT 1 CH3(CH2)6CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002988 > FLUKA > 74852 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004746 > ALDRICH > 538051 > FLUKA > 04050 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004610 > ALDRICH > 183636 > FLUKA > 57750 > - > - > 16358884 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020605 > FLUKA > 90448 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001443 > ALDRICH > 66370 > FLUKA > 66320 > - > - > 16358884 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.6360 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 1 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005836 > ALDRICH > P49406 > FLUKA > 80830 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.2273 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -7.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -6.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -4.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 -8.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -9.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004653 > ALDRICH > 136905 > FLUKA > 64840 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.2273 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -7.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -6.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -4.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -7.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004637 > ALDRICH > M11006 > FLUKA > 64830 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002902 > ALDRICH > 188255 > FLUKA > 56105 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.3387 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 0.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -0.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 G 9 5 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004611 > ALDRICH > M10808 > FLUKA > 64820 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7847 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002895 > ALDRICH > 199028 > FLUKA > 56100 > - > - > 16358884 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3739 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -1.6457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -7.6853 4.6406 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061168 > ALDRICH > 539562 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 7 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007166 > ALDRICH > 187291 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 4 9 1 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004618 > ALDRICH > 197009 > - > - > - > - > 16358884 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.8128 -5.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 -5.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -4.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -4.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -5.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -4.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 -4.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3223 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 -4.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -5.8078 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3786 -5.3914 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0883 -6.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 3 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 4 5 2 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 11 1 12 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017031 > ALDRICH > 73595 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192010 > ALDRICH > 394556 > - > - > - > - > 16358884 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3535 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 9 10 11 12 13 M SBL 1 1 9 M SMT 1 ^OCF3 M SBV 1 9 -3.8907 1.9759 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036029 > ALDRICH > 370614 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.8402 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001393 > ALDRICH > 187275 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002899 > ALDRICH > 183423 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00093566 > ALDRICH > 394548 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002858 > ALDRICH > 232858 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3585 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 5 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007177 > ALDRICH > 187267 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004566 > ALDRICH > D173622 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 4 9 1 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683548 > ALDRICH > 525723 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191857 > ALDRICH > 394521 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.7215 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -5.8892 5.3106 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683547 > ALDRICH > 525715 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6503 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004558 > ALDRICH > 189731 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041038 > ALDRICH > 147559 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.1125 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -3.9458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8245 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -3.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8245 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 -2.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 -4.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 1 2 1 0 0 0 0 2 8 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064171 > ALDRICH > 104191 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 6 8 1 0 0 0 5 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274321 > ALDRICH > 457353 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 4 2 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192144 > ALDRICH > 418706 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 6 9 1 0 1 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007182 > ALDRICH > 188263 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004577 > ALDRICH > M49836 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 7.7231 -1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 -2.3929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4255 -3.9543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0888 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7231 -4.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 -2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 -3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064169 > ALDRICH > 215295 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 7 10 1 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061205 > ALDRICH > 449350 > - > - > - > - > 16358884 $$$$ 8 9 0 0 0 0 0 0 0 0 1 V2000 5.8750 -6.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6708 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -7.0542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4625 -6.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0792 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5739 -7.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 7 5 1 0 0 0 0 4 8 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00136051 > ALDRICH > 179590 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.8480 -0.2055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 1 2 3 4 5 6 7 8 9 M SMT 1 BrCH2(CH2)5CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041708 > ALDRICH > 310913 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 2 8 1 0 3 9 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010628 > ALDRICH > 290297 > - > - > - > - > 16358884 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 6.3425 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 -2.9198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8265 -3.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -2.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -3.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8603 -2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 -2.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074850 > ALDRICH > 273252 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.8096 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3684 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 -2.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.5562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3684 -3.7562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 1 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010627 > ALDRICH > 290289 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.5554 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -3.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 -4.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 -4.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 4 9 1 0 0 0 0 3 4 2 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009983 > ALDRICH > 290270 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0680 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -5.5332 5.0023 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007217 > ALDRICH > 188271 > - > - > - > - > 16358884 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.6212 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 0.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 3 5 1 0 4 6 1 0 6 5 1 0 6 7 1 0 7 2 1 0 2 8 1 1 6 9 1 6 5 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074722 > ALDRICH > 109398 > - > - > - > - > 16358884 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 3 11 1 0 1 12 1 0 6 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134279 > ALDRICH > 364452 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 2 8 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001445 > ALDRICH > 161608 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6029 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -7.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -5.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -5.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0254 -4.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -7.5875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4637 -7.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 -8.4195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 4 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 6.4000 -7.6200 6.6100 -7.2700 M SMT 1 NO2 M SBV 1 7 -0.7300 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007273 > ALDRICH > 146056 > FLUKA > 73150 > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3585 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 5 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861396 > ALDRICH > 526916 > - > - > - > - > 16358884 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -3.2040 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 1 2 3 4 5 6 7 8 9 10 M SMT 1 ClCH2(CH2)6CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040005 > ALDRICH > 415693 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.4125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.2346 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 7 10 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093790 > ALDRICH > 526908 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045998 > ALDRICH > 399272 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 2 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002890 > ALDRICH > 188247 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 1 10 1 0 0 0 3 11 1 0 0 0 7 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631452 > ALDRICH > 526894 > - > - > - > - > 16358884 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 6 9 1 0 5 10 1 0 4 11 1 0 3 12 1 0 7 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004602 > ALDRICH > 196746 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004646 > ALDRICH > 188212 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7787 -0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013743 > ALDRICH > 110450 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004568 > ALDRICH > M48309 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6535 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 0.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004486 > ALDRICH > 111600 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 1 0 0 0 6 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004562 > ALDRICH > M48171 > - > - > - > - > 16358884 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7170 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7095 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 1 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -5.8892 4.7982 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 13 14 15 M SBL 2 1 13 M SMT 2 ^NO2 M SBV 2 13 -6.6012 6.0314 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683562 > ALDRICH > 526924 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.1987 -6.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 -6.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3386 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0519 -6.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -6.6125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8962 -7.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -7.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -5.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 G 6 1 t-Bu M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 2 M SDI 1 4 4.6100 -6.2900 4.8200 -6.6500 M SMT 1 t-Bu M SBV 1 2 0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072651 > ALDRICH > 89743 > - > - > - > - > 16358884 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.3089 -6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -7.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 -6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -5.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -5.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 -4.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -7.5875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8636 -7.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 -8.4195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4614 -7.5834 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1739 -7.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4577 -8.4153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 9 2 NO2 G 12 4 NO2 M CHG 4 9 1 11 -1 12 1 14 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 9 10 11 M SBL 1 1 4 M SDI 1 4 4.7200 -7.2700 4.9200 -7.6200 M SMT 1 NO2 M SBV 1 4 0.7200 0.4200 M SAL 2 3 12 13 14 M SBL 2 1 5 M SDI 2 4 7.1100 -7.6100 7.3200 -7.2600 M SMT 2 NO2 M SBV 2 5 -0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007235 > ALDRICH > 184144 > FLUKA > 42031 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.6947 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 1 0 2 4 1 0 1 5 1 0 3 6 1 0 5 7 1 0 4 6 1 0 3 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001447 > ALDRICH > 126446 > - > - > - > - > 16358884 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.4163 -3.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9359 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 -3.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8798 -2.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 -3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 -3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 -2.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -3.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8362 -3.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 1 9 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 9 10 1 0 0 0 0 G 7 1 OCH3 G 9 1 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 7 8 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 0.5200 -0.3100 M SAL 2 2 9 10 M SBL 2 1 4 M SMT 2 OCH3 M SBV 2 4 0.1600 0.5700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863506 > ALDRICH > 473707 > - > - > - > - > 16358884 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -3.2040 -0.2055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 1 2 3 4 5 6 7 8 9 10 M SMT 1 BrCH2(CH2)6CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010388 > ALDRICH > 294144 > FLUKA > 17820 > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2273 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -7.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -6.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -4.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -7.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 -8.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -9.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 3 10 1 0 0 0 0 5 6 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004644 > ALDRICH > 188433 > FLUKA > 55560 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004508 > ALDRICH > P13800 > FLUKA > 77850 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.6211 1.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 -1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001744 > ALDRICH > 29610 > - > - > - > - > 16358884 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -5.2348 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 0.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 0.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059604 > FLUKA > 43565 > - > - > - > - > 16358884 $$$$ 8 9 0 0 0 0 0 0 0 0 1 V2000 0.0129 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 1.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 1 0 3 6 1 0 3 7 1 0 1 8 1 0 6 7 1 0 4 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019249 > FLUKA > 36725 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.4331 -5.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -6.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -5.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 -5.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 -6.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -6.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -4.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 -3.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -7.5448 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8585 -7.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -7.9559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 8 7 CN G 9 6 NO2 M CHG 2 9 1 11 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 1 8 M SBL 1 1 5 M SDI 1 4 4.7200 -4.1400 4.5100 -3.7800 M SMT 1 CN M SBV 1 5 -0.7100 -0.4100 M SAL 2 3 9 10 11 M SBL 2 1 6 M SDI 2 4 3.9300 -7.2600 4.3400 -7.2600 M SMT 2 NO2 M SBV 2 6 0.0000 0.8300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007376 > ALDRICH > N12821 > FLUKA > 73160 > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2988 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004587 > ALDRICH > H3003 > FLUKA > 51800 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -2.2661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002898 > ALDRICH > 154172 > FLUKA > 47285 > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2987 1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -1.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004586 > ALDRICH > 109363 > FLUKA > 51820 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004651 > ALDRICH > F7407 > FLUKA > 46765 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.6876 -0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 1.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -1.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 3 7 2 0 5 6 2 0 4 8 1 0 3 9 1 0 10 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016867 > ALDRICH > 396206 > FLUKA > 37615 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001475 > ALDRICH > 110434 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.6947 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 1 0 2 4 1 0 1 5 1 0 3 6 1 0 5 7 1 0 4 6 1 0 3 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001447 > ALDRICH > 40050 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010260 > ALDRICH > 277312 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.3347 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 1 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 4 5 6 7 8 9 M SBL 1 1 3 M SMT 1 CH3(CH2)4CH^2 M SBV 1 3 -7.8404 4.2510 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004591 > ALDRICH > 74860 > SIGMA > O4625 > RIEDEL > 24133 > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.9256 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -5.2876 5.0528 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004630 > ALDRICH > 189693 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6494 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002986 > ALDRICH > 51778 > FLUKA > 51790 > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6172 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -7.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -6.2674 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7542 -5.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 -6.6785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 6.6100 -6.5800 6.4000 -6.2200 M SMT 1 NO2 M SBV 1 7 -0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007186 > ALDRICH > N12805 > FLUKA > 73140 > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 2.5098 -0.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 -1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004150 > ALDRICH > C98802 > FLUKA > 28840 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7105 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 4 1 0 3 5 2 0 4 6 2 0 2 1 2 0 5 6 1 0 7 4 1 0 8 3 1 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004658 > ALDRICH > H20806 > FLUKA > 54860 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004643 > ALDRICH > H20601 > FLUKA > 54850 > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 2 7 2 0 1 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004599 > FLUKA > 13170 > - > - > - > - > 16358884 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.6792 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002881 > ALDRICH > 32250 > RIEDEL > 62428 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0214 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 1.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 -1.8192 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 4 6 2 0 3 7 1 0 5 7 2 0 1 8 1 0 9 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004650 > ALDRICH > 187054 > FLUKA > 16458 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3723 0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -1.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 1.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 0.2463 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 4 6 2 0 3 7 1 0 5 7 2 0 1 8 1 0 9 3 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004600 > ALDRICH > 184276 > FLUKA > 16453 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.1940 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002886 > ALDRICH > P13606 > SIGMA > P6134 > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.9055 -6.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 -6.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 -5.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -5.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 -5.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -6.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 -5.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4900 -5.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 -5.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -6.9869 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4684 -6.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 -7.8147 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 3 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 4 5 2 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 1 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 4.3100 -6.6600 4.5200 -7.0100 M SMT 1 NO2 M SBV 1 8 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010202 > ALDRICH > 183466 > FLUKA > 73610 > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7713 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 0.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014409 > ALDRICH > 74880 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.6551 0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 1 0 0 0 2 8 1 0 0 0 5 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077674 > ALDRICH > 433845 > FLUKA > 20445 > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004652 > ALDRICH > C27115 > FLUKA > 23777 > - > - > 16358884 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002875 > FLUKA > 90450 > - > - > - > - > 16358884 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.8708 -7.1292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2500 -6.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -7.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -6.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -7.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -6.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095426 > ALDRICH > 94481 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.5554 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -3.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 -4.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -4.6583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 4 9 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010312 > ALDRICH > 290262 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004622 > ALDRICH > 188476 > FLUKA > 65885 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08457642 > ALDRICH > 667706 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.7141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.7098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -7.8326 3.2176 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004498 > ALDRICH > 79234 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 7 8 1 0 4 9 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014401 > ALDRICH > 544647 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 1 V2000 -3.2200 -0.9600 0.0000 C 0 0 3 0 0 0 0 0 0 -1.0700 0.2800 0.0000 C 0 0 3 0 0 0 0 0 0 -3.2200 0.2800 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1400 -1.5900 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1500 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1900 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1900 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4600 -1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1000 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0.5400 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 2 1 0 0 0 9 1 1 0 0 0 10 1 1 0 0 0 11 7 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664353 > ALDRICH > 598100 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 3 9 1 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06201140 > ALDRICH > 647551 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 4 10 1 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094461 > ALDRICH > 533033 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.9373 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -1.6694 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -2.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 0.0100 0.6100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04210160 > ALDRICH > 659339 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 3 10 1 0 0 0 7 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083527 > ALDRICH > 559458 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002857 > ALDRICH > P1126 > FLUKA > 77699 > RIEDEL > 60248 > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021863 > ALDRICH > 541028 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6494 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002986 > ALDRICH > H2805 > FLUKA > 51790 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 6 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004634 > ALDRICH > 188735 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.1940 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002886 > ALDRICH > 77861 > SIGMA > P6134 > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.9663 1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 0.3952 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 1.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369762 > ALDRICH > 653187 > - > - > - > - > 16358884 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002860 > ALDRICH > 198765 > - > - > - > - > 16358884 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.9203 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 3.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 -1.7383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 2.8526 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -3.2781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -0.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 1.3129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -1.7383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004510 > ALDRICH > 232939 > - > - > - > - > 16358884 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3739 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -7.6853 4.2296 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061166 > ALDRICH > 538116 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.0402 -2.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 -2.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -1.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -3.8652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -2.1930 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1895 -1.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 -2.6041 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 5 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 3.0500 -2.5000 2.8400 -2.1500 M SMT 1 NO2 M SBV 1 8 -0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04038814 > ALDRICH > 647586 > - > - > - > - > 16358884 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.3347 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 1 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 4 5 6 7 8 9 M SBL 1 1 3 M SMT 1 CH3(CH2)4CH^2 M SBV 1 3 -7.8404 4.2510 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004591 > ALDRICH > 74858 > SIGMA > O4625 > RIEDEL > 24133 > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007192 > ALDRICH > 183474 > - > - > - > - > 16358884 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004664 > ALDRICH > 127809 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7825 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 2 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134308 > ALDRICH > 366005 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 2.6285 1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 1.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001446 > ALDRICH > 139734 > - > - > - > - > 16358884 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.9841 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004477 > ALDRICH > 118486 > - > - > - > - > 16358884 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 6 7 1 0 3 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001449 > ALDRICH > 153095 > FLUKA > 66360 > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 4 9 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004607 > ALDRICH > 183601 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0680 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -4.9316 4.7445 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007291 > ALDRICH > 187402 > - > - > - > - > 16358884 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7825 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 4 9 1 0 1 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007370 > ALDRICH > 187410 > - > - > - > - > 16358884 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3596 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -1.8392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 2 0 5 6 1 0 6 7 2 0 4 7 1 0 8 4 1 0 1 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002892 > ALDRICH > 193518 > - > - > - > - > 16358884 $$$$