13 12 0 0 0 0 0 0 0 0 1 V2000 -2.7988 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 1.1331 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0538 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -0.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.7124 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 2.2288 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 0.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 1 0 12 13 3 0 M CHG 2 2 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SMT 1 SCN- M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798181 > FLUKA > 42254 > - > - > - > - > 16255914 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1800 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 1.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -0.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 0.1005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 -0.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 8 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798198 > FLUKA > 59760 > - > - > - > - > 16255914 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.4878 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 1.1331 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7427 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -0.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 0.4890 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9177 0.4890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 1.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -0.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 1 0 12 13 1 0 12 14 2 0 12 15 2 0 M CHG 2 2 1 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798197 > FLUKA > 57457 > - > - > - > - > 16255914 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.9567 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 1.1331 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2116 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -0.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 0.5405 0.0000 Al 0 5 0 0 0 0 0 0 0 0 0 0 1.3866 -0.2816 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 0.5405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 0.5405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 1.3627 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 1 0 11 13 1 0 11 14 1 0 11 15 1 0 M CHG 2 2 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 11 12 13 14 15 M SMT 1 AlCl4- M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798193 > FLUKA > 55292 > - > - > - > - > 16255914 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.3760 1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 1.0441 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6309 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 0.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9189 1.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 13 1 0 12 13 2 0 13 14 1 0 M CHG 2 2 1 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798175 > FLUKA > 39952 > - > - > - > - > 16255914 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.4878 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 1.1331 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7427 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -0.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 0.4890 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9177 0.4890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 1.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -0.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 1 0 12 13 1 0 12 14 2 0 12 15 2 0 M CHG 2 2 1 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798173 > FLUKA > 30881 > - > - > - > - > 16255914 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.7217 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 0.9202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9767 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -0.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -0.0637 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 1.1544 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -0.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 2 7 1 0 6 8 1 0 9 10 1 0 10 11 3 0 M CHG 2 2 1 9 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SMT 1 -SCN M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798182 > FLUKA > 07424 > - > - > - > - > 16255914 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.7217 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 0.9202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9767 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -0.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -0.0637 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 1.1544 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -0.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 2 7 1 0 6 8 1 0 9 10 1 0 10 11 3 0 M CHG 2 2 1 9 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SMT 1 -SCN M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798182 > FLUKA > 43437 > - > - > - > - > 16255914 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.5591 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 0.9202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8140 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -0.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 -1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -0.1255 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9888 -0.1255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 0.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -0.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 2 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 10 12 2 0 10 13 2 0 M CHG 2 2 1 9 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798171 > FLUKA > 29164 > - > - > - > - > 16255914 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 7.2625 -5.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -5.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -5.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -6.3125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9500 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -7.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 4 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798176 > FLUKA > 40477 > - > - > - > - > 16255914 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -2.9019 0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 0.8516 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1568 0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -0.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 0.6224 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9026 0.6224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 0.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 1.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 -0.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 5 7 1 0 2 8 1 0 6 9 1 0 10 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 15 12 1 0 16 15 1 0 M CHG 2 2 1 10 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798161 > FLUKA > 05338 > - > - > - > - > 16255914 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 0.0828 0.8873 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3263 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -0.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.7066 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3501 0.7066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 1.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 1.4187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 0.2955 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -0.0054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 4 5 2 0 3 5 1 0 1 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M CHG 2 1 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 7 8 9 10 11 12 M SBL 1 1 7 M SMT 1 CH2(CH2)4CH3 M SBV 1 7 0.0000 0.9340 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 17 18 19 20 M SBL 2 1 16 M SMT 2 CF3 M SBV 2 16 -0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427621 > FLUKA > 67476 > - > - > - > - > 16255914 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 -1.7362 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 0.9188 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9911 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -0.3507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6562 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 0.1174 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 0.8294 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -0.5945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 0.1174 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 0.1454 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 2 7 1 0 6 8 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M CHG 2 2 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 9 10 11 12 13 M SMT 1 AlCl4– M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798187 > FLUKA > 51059 > - > - > - > - > 16255914 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.5190 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.7133 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7740 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -0.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4427 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 0.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 5 7 1 0 2 8 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 M CHG 2 2 1 9 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -10.2357 8.0308 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03788934 > FLUKA > 50365 > - > - > - > - > 16255914 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.4410 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 1.5387 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6959 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 0.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 -2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 0.3355 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 0.4627 1.0475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 1.0475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 0.3355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 -0.3765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -0.3765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 0.3355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 2 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 14 15 1 0 14 16 1 0 14 17 1 0 14 18 1 0 14 19 1 0 14 20 1 0 M CHG 2 2 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SMT 1 PF6- M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784448 > FLUKA > 39447 > - > - > - > - > 16255914 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -3.2705 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 1.5388 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5255 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 0.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 0.0928 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 2.7005 0.9178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -0.7322 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8783 0.0928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 0.0928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 2 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 14 15 1 0 14 16 1 0 14 17 1 0 14 18 1 0 M CHG 2 2 1 14 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784449 > FLUKA > 40819 > - > - > - > - > 16255914 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.1667 0.3355 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -1.1481 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 1.5387 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4030 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 3 6 2 0 3 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 2 0 M CHG 2 1 -1 3 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784451 > FLUKA > 49914 > - > - > - > - > 16255914 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -1.9431 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 1.1331 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1980 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -0.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 0.5835 0.0000 Sb 0 5 0 0 0 0 0 0 0 0 0 0 0.7741 0.9946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.9946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 1.4056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.1724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 0.1724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -0.2415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 1 0 11 13 1 0 11 14 1 0 11 15 1 0 11 16 1 0 11 17 1 0 M CHG 2 2 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SMT 1 SbF6- M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784453 > FLUKA > 51027 > - > - > - > - > 16255914 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -2.9398 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 0.4688 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1947 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -0.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 -0.5741 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 0.9749 -1.3561 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -1.0574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -0.0908 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.2079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -0.5741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -0.5741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 17 1 0 15 18 1 0 15 19 1 0 15 20 1 0 15 21 1 0 M CHG 2 2 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 7 8 9 10 11 12 13 14 M SBL 1 1 7 M SMT 1 CH2(CH2)6CH3 M SBV 1 7 -0.7887 -1.1566 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 15 16 17 18 19 20 21 M SMT 2 PF6- M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798203 > FLUKA > 69230 > - > - > - > - > 16255914 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -2.9398 0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 0.5132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1947 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -0.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 1.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -0.8476 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3947 -0.8476 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -1.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -0.0254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -0.8476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -1.6698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M CHG 2 2 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 7 8 9 10 11 12 13 14 M SBL 1 1 7 M SMT 1 CH2(CH2)6CH3 M SBV 1 7 -0.7887 -1.1566 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 19 20 21 22 M SBL 2 1 18 M SMT 2 CF3 M SBV 2 18 -0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06411717 > FLUKA > 42471 > - > - > - > - > 16255914 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.1874 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 0.9202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4423 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -0.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 0.6910 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6171 0.6910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 1.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 2 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 10 12 2 0 10 13 2 0 M CHG 2 2 1 9 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798195 > FLUKA > 56486 > - > - > - > - > 16255914 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 0.0828 0.8873 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3263 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -0.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.7066 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3501 0.7066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 1.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 1.4187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 0.2955 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -0.0054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 4 5 2 0 3 5 1 0 1 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M CHG 2 1 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 7 8 9 10 11 12 M SBL 1 1 7 M SMT 1 CH2(CH2)4CH3 M SBV 1 7 0.0000 0.9340 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 17 18 19 20 M SBL 2 1 16 M SMT 2 CF3 M SBV 2 16 -0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427621 > FLUKA > 49980 > - > - > - > - > 16255914 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.1119 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 0.8544 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3668 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -0.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 0.1755 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 2 7 1 0 6 8 1 0 8 9 2 0 M CHG 2 2 1 10 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08277003 > FLUKA > 41382 > - > - > - > - > 16255914 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -2.8988 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 1.1331 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1538 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -0.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 0.4890 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5066 0.4890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 1.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -0.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 1.3111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 0.4890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -0.3332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M CHG 2 2 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 14 M SMT 1 CF3 M SBV 1 14 -0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427620 > FLUKA > 76420 > - > - > - > - > 16255914 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 -4.7874 0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 0.8389 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0424 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -0.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 -1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 -0.1061 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 -0.1061 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.7452 0.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 -0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -0.1061 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 0.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -0.9282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -0.1061 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 0.7161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 0.7161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -0.1061 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 -0.9282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 2 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 13 2 0 11 14 2 0 12 15 1 0 15 16 2 0 15 17 2 0 11 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 15 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M CHG 2 2 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 18 19 20 21 M SBL 1 1 17 M SMT 1 ^CF3 M SBV 1 17 0.8250 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 22 23 24 25 M SBL 2 1 21 M SMT 2 CF3 M SBV 2 21 -0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD05664714 > FLUKA > 77896 > - > - > - > - > 16255914 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -2.4588 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 0.8397 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7139 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -0.4306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 0.2031 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 2.0011 -0.6199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 0.6146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 0.6146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 1.0260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 -0.2084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -0.2084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 2 6 1 0 5 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 14 1 0 12 15 1 0 12 16 1 0 12 17 1 0 12 18 1 0 M CHG 2 2 1 12 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03790877 > FLUKA > 70869 > - > - > - > - > 16255914 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -2.9398 0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 0.5132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1947 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -0.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 1.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -0.8476 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3947 -0.8476 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -1.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -0.0254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -0.8476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -1.6698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M CHG 2 2 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 7 8 9 10 11 12 13 14 M SBL 1 1 7 M SMT 1 CH2(CH2)6CH3 M SBV 1 7 -0.7887 -1.1566 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 19 20 21 22 M SBL 2 1 18 M SMT 2 CF3 M SBV 2 18 -0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06411717 > FLUKA > 68902 > - > - > - > - > 16255914 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.1480 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 0.8544 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4029 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -0.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 -1.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 0.2528 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 4 6 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -2.4261 3.9856 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265183 > FLUKA > 04124 > - > - > - > - > 16255914 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.9388 0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 0.8389 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1937 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 -0.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 -1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 0.7761 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 1.3687 -0.0460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 0.7761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 0.7761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 1.5982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 2 6 1 0 5 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 14 1 0 12 15 1 0 12 16 1 0 M CHG 2 2 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 12 13 14 15 16 M SMT 1 BF4- M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427618 > FLUKA > 70863 > - > - > - > - > 16255914 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 4.3543 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 -2.4326 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5673 -2.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 -3.3567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5174 -1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -3.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 -4.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 -2.8855 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.1614 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 -3.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -2.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 -2.8855 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6802 -3.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1998 -3.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0604 -2.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6563 -2.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 2 1 13 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09953486 > ALDRICH > 671541 > - > - > - > - > 16255914 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.2032 0.6733 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -0.5645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 0.2481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 0.2483 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4615 -0.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 4 5 2 0 1 6 1 0 3 7 1 0 3 5 1 0 8 9 1 0 8 10 2 0 8 11 2 0 8 12 1 0 M CHG 2 1 1 9 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03453588 > ALDRICH > 671738 > FLUKA > 19409 > - > - > 16255914 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 6.3947 -2.9501 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.3947 -2.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -3.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 -2.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -2.9501 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9135 -3.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2937 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 -2.6118 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7096 -3.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -3.5120 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9304 -2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -3.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08275369 > ALDRICH > 671444 > - > - > - > - > 16255914 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.3760 1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 1.0441 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6309 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 0.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9189 1.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 13 1 0 12 13 2 0 13 14 1 0 M CHG 2 2 1 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798175 > FLUKA > 30367 > - > - > - > - > 16255914 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.3567 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 0.8396 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6117 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -0.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 0.1307 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 7 2 1 0 8 7 1 0 9 8 1 0 M CHG 2 2 1 10 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08276385 > FLUKA > 49637 > - > - > - > - > 16255914 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 -2.3339 1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 1.3382 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5889 0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 0.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -1.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 -1.1631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 1.2508 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.3399 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.7667 -0.4851 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 1.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 1.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 2.0730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 1.2508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 2.0730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -1.3101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.1322 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -1.3101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 4 6 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 12 15 2 0 0 0 12 16 2 0 0 0 14 17 2 0 0 0 14 18 2 0 0 0 12 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 14 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -3.1612 3.1646 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 19 20 21 22 M SBL 2 1 18 M SMT 2 CF3 M SBV 2 18 -3.8732 4.3978 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 23 24 25 26 M SBL 3 1 22 M SMT 3 CF3 M SBV 3 22 -3.8732 2.7507 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265194 > FLUKA > 38943 > - > - > - > - > 16255914 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.9296 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 0.8544 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1845 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -0.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -1.6484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 0.2528 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 4 6 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 9 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -4.8223 4.2427 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00980794 > FLUKA > 04909 > - > - > - > - > 16255914 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.9242 -0.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 0.8544 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3367 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 0.1520 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.5916 -0.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 -0.5612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 0.8867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 5 8 1 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 11 14 1 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -3.4786 2.5662 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 13 M SMT 2 CN M SBV 2 13 -3.5158 4.0142 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784457 > FLUKA > 55220 > - > - > - > - > 16255914 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 2.6193 -0.8969 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.1747 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -1.1282 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8925 -0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.2049 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1071 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 -0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -2.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 3 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 8 11 1 0 0 0 0 3 8 1 0 0 0 0 9 10 3 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 11 12 3 0 0 0 0 G 9 2 CN G 11 8 CN M CHG 2 1 -1 5 1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 9 10 M SBL 1 1 5 M SMT 1 CN M SBV 1 5 -0.6000 0.0000 M SAL 2 2 11 12 M SBL 2 1 6 M SMT 2 CN M SBV 2 6 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265193 > FLUKA > 38904 > - > - > - > - > 16255914 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.1119 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 0.8544 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3668 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -0.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 0.1755 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 2 7 1 0 6 8 1 0 8 9 2 0 M CHG 2 2 1 10 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784450 > FLUKA > 43961 > - > - > - > - > 16255914 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.9388 0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 0.8389 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1937 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 -0.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 -1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 0.7761 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 1.3687 -0.0460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 0.7761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 0.7761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 1.5982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 2 6 1 0 5 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 14 1 0 12 15 1 0 12 16 1 0 M CHG 2 2 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 12 13 14 15 16 M SMT 1 BF4- M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427618 > FLUKA > 04383 > - > - > - > - > 16255914 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.8582 3.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 3.9589 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6032 3.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 2.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 3.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 4.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -0.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 -3.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 -4.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -4.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 3.5378 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 2 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M CHG 2 2 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 7 8 9 10 11 12 13 14 15 16 17 18 M SBL 1 1 7 M SMT 1 CH2(CH2)10CH3 M SBV 1 7 0.0000 0.8221 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784445 > FLUKA > 18289 > - > - > - > - > 16255914 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.6848 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 0.6674 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7828 1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.1805 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 7 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08705247 > ALDRICH > 673390 > - > - > - > - > 16255914 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -3.7848 1.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 1.0820 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0397 0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 -1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 -1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 0.7716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 -0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 0.7716 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2147 1.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 -0.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 12 17 1 0 15 18 1 0 17 19 1 0 17 20 2 0 17 21 2 0 M CHG 2 2 1 19 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04973308 > FLUKA > 00806 > - > - > - > - > 16255914 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.4438 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.6703 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6987 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.5992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 0.5414 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 0.5414 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 1.3635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -0.2807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -0.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -1.1029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 4 6 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 9 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 9 10 11 12 13 14 15 16 M SMT 1 CF3SO3– M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08457695 > FLUKA > 05942 > - > - > - > - > 16255914 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.7780 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 1.1331 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0329 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -0.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 -1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 0.1538 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3209 0.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -0.2572 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0329 -0.2572 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 2 0 11 13 1 0 11 14 1 0 M CHG 4 2 1 11 1 13 -1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SMT 1 NO3- M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08457696 > FLUKA > 07319 > - > - > - > - > 16255914 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 1.2875 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 0.6417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1000 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.2792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0708 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -0.0125 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.7833 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 1 2 1 0 0 0 0 10 11 3 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 12 13 3 0 0 0 0 G 10 9 CN G 12 9 CN M CHG 2 2 1 9 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 0.0000 -0.6000 M SAL 2 2 12 13 M SBL 2 1 7 M SMT 2 CN M SBV 2 7 0.0000 0.6000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08276373 > FLUKA > 00796 > - > - > - > - > 16255914 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.6184 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 0.8758 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8734 0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 -0.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 -1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 0.1883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 0.1883 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0484 -0.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -0.6338 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 0.1883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 1.0105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 6 7 1 0 2 8 1 0 5 9 1 0 10 11 2 0 10 12 1 0 10 13 2 0 10 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M CHG 2 2 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784438 > FLUKA > 00765 > - > - > - > - > 16255914 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.7646 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 0.9202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0196 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -0.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 -0.1255 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7832 -0.1255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 0.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 -0.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 -0.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 2 7 1 0 6 8 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 M CHG 2 2 1 9 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.8252 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08457697 > FLUKA > 18086 > - > - > - > - > 16255914 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 -4.7734 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 0.9054 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0283 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 -0.3637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 0.9054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 0.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 1.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 0.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 0.9483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 0.9483 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2033 1.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 0.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 0.1262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 0.9483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 1.7705 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 1 0 11 13 2 0 11 14 2 0 15 6 1 0 16 15 1 0 17 16 1 0 18 19 1 0 18 20 2 0 18 21 2 0 22 23 1 0 22 24 1 0 22 25 1 0 18 22 1 0 M CHG 2 2 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 22 23 24 25 M SBL 1 1 24 M SMT 1 ^CF3 M SBV 1 24 0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784446 > FLUKA > 19597 > - > - > - > - > 16255914 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.5390 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 0.9268 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7939 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -0.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.9268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 0.9268 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9689 1.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 1 0 11 13 2 0 11 14 2 0 15 6 1 0 16 15 1 0 17 16 1 0 M CHG 2 2 1 12 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784454 > FLUKA > 51131 > - > - > - > - > 16255914 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 1.1894 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 -0.5209 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0039 -1.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -1.4442 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9748 -1.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 -0.9584 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 3.0446 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -2.3400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 0.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 1 2 1 0 0 0 0 13 14 3 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 15 16 3 0 0 0 0 G 13 9 CN G 15 11 CN M CHG 2 2 1 12 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 13 14 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -0.5200 0.3000 M SAL 2 2 15 16 M SBL 2 1 10 M SMT 2 CN M SBV 2 10 -0.6000 0.0400 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265191 > FLUKA > 16959 > - > - > - > - > 16255914 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.1165 0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 0.9168 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1987 0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 -0.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 0.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 0.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 -0.1671 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 2 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SMT 1 HCO3- M END > (C) 2008 SIGMA-ALDRICH CO. > A_____670626 > ALDRICH > 670626 > - > - > - > - > 16255914 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.9292 -5.1750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2000 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -6.0250 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 4.4833 -6.5583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0375 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -6.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -5.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -6.0250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -6.0167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -7.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -7.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 3 1 0 0 0 0 11 1 1 0 0 0 0 12 4 1 0 0 0 0 13 12 1 0 0 0 0 6 4 1 0 0 0 0 M CHG 2 1 1 3 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216668 > ALDRICH > 447722 > FLUKA > 00768 > - > - > 16255914 $$$$ 29 28 0 0 0 0 0 0 0 0 1 V2000 -2.4583 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 0.7226 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7132 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 -0.5465 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.3869 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 -1.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 -1.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -0.2224 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.8994 -0.2224 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.0744 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -1.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 -0.2224 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.7244 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 -1.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5494 -0.2224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5494 -1.0446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3716 -0.2224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5494 0.5998 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7272 0.5998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5494 1.4220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3716 0.5998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -0.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8383 0.5006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0133 0.5064 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 1.2122 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -0.2948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 -0.9283 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 0.5787 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 9 23 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 2 5 2 0 0 0 0 24 25 1 0 0 0 0 9 10 1 0 0 0 0 24 26 1 0 0 0 0 9 11 2 0 0 0 0 24 27 1 0 0 0 0 9 12 2 0 0 0 0 23 28 1 0 0 0 0 10 13 1 0 0 0 0 23 29 1 0 0 0 0 G 16 13 CF2CF3 G 23 9 CF3CF2 M CHG 2 2 1 10 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 3 M SMT 1 CF2CF3 M SBV 1 3 -0.8200 0.0000 M SAL 2 7 23 24 25 26 27 28 29 M SBL 2 1 4 M SMT 2 CF3CF2 M SBV 2 4 0.8300 -0.0100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03788926 > FLUKA > 39056 > - > - > - > - > 16255914 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.7131 0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 0.8351 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9681 0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 -0.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 0.3198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 0.3198 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.6709 1.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 0.3198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 -0.5024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 0.3198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 1.1420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 1.1420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 0.3198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 -0.5024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 2 6 1 0 4 7 1 0 7 8 1 0 9 10 1 0 9 11 2 0 9 12 2 0 10 13 1 0 13 14 2 0 13 15 2 0 9 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 13 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M CHG 2 2 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 16 17 18 19 M SBL 1 1 15 M SMT 1 ^CF3 M SBV 1 15 0.8250 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 20 21 22 23 M SBL 2 1 19 M SMT 2 CF3 M SBV 2 19 -0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03788927 > FLUKA > 11291 > - > - > - > - > 16255914 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 5.6042 -5.2708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4667 -6.1458 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 5.8833 -6.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -6.5250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8125 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -6.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -6.9333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -5.4667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -5.1792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -6.8667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -5.9875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -7.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -7.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 13 1 1 0 0 0 0 14 4 1 0 0 0 0 15 14 1 0 0 0 0 6 4 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216703 > ALDRICH > 444669 > FLUKA > 46093 > - > - > 16255914 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.2630 0.3399 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -1.2630 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -0.3055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 0.9566 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9944 0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 7 5 1 0 3 8 1 0 8 9 1 0 M CHG 2 1 -1 5 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074843 > ALDRICH > 272841 > FLUKA > 30764 > - > - > 16255914 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -2.4164 0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6735 0.9168 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4985 0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 -0.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 0.2941 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 1.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 0.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 0.2941 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6078 0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 2 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 9 13 1 0 0 0 14 12 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 11 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265042 > ALDRICH > 669636 > - > - > - > - > 16255914 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 0.7734 -1.1771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4879 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 0.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -0.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 0.9168 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3033 0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 -0.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 6 1 0 0 0 7 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 6 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -4.7517 3.3193 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265056 > ALDRICH > 670952 > - > - > - > - > 16255914 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -2.4164 0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6735 0.9194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4985 0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 -0.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 0.2967 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 1.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 0.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 0.2967 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6078 0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 2 6 1 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 16 14 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 13 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265043 > ALDRICH > 669733 > - > - > - > - > 16255914 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.8867 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 0.8544 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1416 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -0.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -1.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 0.1239 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.3166 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 0.8371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 4 6 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 12 15 1 0 0 0 15 16 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -3.1168 2.6106 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 12 M SMT 2 CN M SBV 2 12 -3.4184 2.3084 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 15 16 M SBL 3 1 14 M SMT 3 CN M SBV 3 14 -3.4156 3.7349 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265208 > FLUKA > 76902 > - > - > - > - > 16255914 $$$$ 30 29 0 0 0 0 0 0 0 0 1 V2000 -3.9793 1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 1.0451 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2343 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -0.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 -1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 0.6341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -1.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -0.0879 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -0.0879 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.6762 -0.0879 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 0.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 -0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 0.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 -0.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 -0.9101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -0.0879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 0.7342 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -0.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -0.9101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -0.0879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 0.7342 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 6 7 1 0 7 8 1 0 9 2 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 3 0 8 14 1 0 14 15 3 0 16 17 1 0 17 18 1 0 16 19 2 0 16 20 2 0 18 21 2 0 18 22 2 0 16 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 18 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M CHG 2 2 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -0.7145 0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 14 M SMT 2 CN M SBV 2 14 -0.7120 0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 23 24 25 26 M SBL 3 1 22 M SMT 3 CF3 M SBV 3 22 -0.8221 0.0000 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 27 28 29 30 M SBL 4 1 26 M SMT 4 ^CF3 M SBV 4 26 0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265200 > FLUKA > 44493 > - > - > - > - > 16255914 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 3.4123 0.1176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 0.1176 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.6763 0.1176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 -0.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -0.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -0.7046 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 0.1176 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 0.9397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -0.7046 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 0.1176 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 0.9397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9795 1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 1.2507 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2345 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 -0.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 -0.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 -1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -1.6632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 1 5 2 0 3 6 2 0 3 7 2 0 8 9 1 0 8 10 1 0 8 11 1 0 1 8 1 0 12 13 1 0 12 14 1 0 12 15 1 0 3 12 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 17 2 0 19 21 1 0 22 17 1 0 21 23 1 0 23 24 3 0 22 25 1 0 25 26 3 0 M CHG 2 2 -1 17 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -0.8222 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 12 13 14 15 M SBL 2 1 14 M SMT 2 ^CF3 M SBV 2 14 0.8250 0.0000 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 23 24 M SBL 3 1 22 M SMT 3 CN M SBV 3 22 -0.7120 0.4110 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 25 26 M SBL 4 1 24 M SMT 4 CN M SBV 4 24 -0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265192 > FLUKA > 28961 > - > - > - > - > 16255914 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.1073 0.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 0.8924 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3623 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 -0.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 0.6345 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 2 6 1 0 5 7 1 0 4 8 1 0 8 9 1 0 M CHG 2 2 1 10 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093290 > FLUKA > 78151 > - > - > - > - > 16255914 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 0.9163 -0.0169 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6332 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 1.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -0.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 0.9199 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8085 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 -0.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 1.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 -1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 -1.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 3 5 1 0 3 6 1 6 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 8 12 1 0 11 13 1 0 13 14 1 0 M CHG 2 1 -1 8 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427626 > ALDRICH > 669512 > - > - > - > - > 16255914 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -4.5431 1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 1.5398 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7980 0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 0.2707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 0.8957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1376 0.8957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 0.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 0.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -0.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 -0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -1.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 -1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 7 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M CHG 2 2 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 15 16 17 18 19 20 21 22 M SBL 1 1 14 M SMT 1 O(CH2CH2O)2CH3 M SBV 1 14 -0.8250 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03788913 > FLUKA > 67421 > - > - > - > - > 16255914 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.1442 0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 0.8389 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3991 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -0.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 0.6384 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 2 6 1 0 5 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M CHG 2 2 1 12 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093291 > FLUKA > 78194 > - > - > - > - > 16255914 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.9009 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 0.9511 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1558 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -0.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 -1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -1.6163 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 2 7 1 0 6 8 1 0 9 10 2 0 10 11 1 0 10 12 1 0 M CHG 2 2 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SMT 1 AcO– M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798186 > ALDRICH > 689483 > FLUKA > 51053 > - > - > 16255914 $$$$ 32 31 0 0 0 0 0 0 0 0 1 V2000 1.6795 -0.1813 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 2.1665 0.6325 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2066 -0.8716 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.8229 -0.1411 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5161 -1.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 1.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 0.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 0.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -0.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 0.2656 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0650 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -0.9549 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.0820 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 -0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.5837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9415 -1.9948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -0.8716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -1.1726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 -0.1411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0094 -0.9633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -0.1411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.6812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 1.2796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9009 1.6908 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 1.9948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.8685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 4 9 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 13 15 1 0 0 0 0 4 10 2 0 0 0 0 3 21 1 0 0 0 0 4 25 1 0 0 0 0 2 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 1 2 1 0 0 0 0