7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0553 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____707708 > ALDRICH > 707708 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.2966 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.1194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0012 -0.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 2 1 1 0 0 0 0 6 7 1 0 0 0 0 G 6 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 4 M SMT 1 OCH3 M SBV 1 4 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701584 > ALDRICH > 568228 > - > - > - > - > 16358885 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 2 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265077 > ALDRICH > 674524 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.1105 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002928 > ALDRICH > 183105 > FLUKA > 39790 > - > - > 16358885 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5978 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2989 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 4.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -4.0013 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4282 -4.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007399 > ALDRICH > 159700 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004677 > ALDRICH > T54801 > FLUKA > 91120 > - > - > 16358885 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002829 > ALDRICH > 185744 > FLUKA > 23010 > RIEDEL > 15019 > 16358885 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.2138 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -0.6615 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -0.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002942 > ALDRICH > 167169 > FLUKA > 18119 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.8632 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 0.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -0.3549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021807 > ALDRICH > 167592 > FLUKA > 25230 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.5688 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002948 > ALDRICH > E7401 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 -4.6823 4.0122 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002931 > ALDRICH > M12207 > - > - > - > - > 16358885 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.0372 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 0.9654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.3983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 0.6246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 0.8509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 0.9368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -0.9654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 0.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 1 5 1 0 1 6 1 0 3 7 1 0 3 8 1 0 2 9 1 0 3 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042309 > ALDRICH > 371955 > FLUKA > 52509 > - > - > 16358885 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 -1.1270 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 2 1 0 5 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001309 > ALDRICH > 482099 > FLUKA > 55660 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6503 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004582 > ALDRICH > H12404 > FLUKA > 52860 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004527 > ALDRICH > 110949 > FLUKA > 66020 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.3682 -0.3589 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -0.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004596 > ALDRICH > 305294 > FLUKA > 92766 > - > - > 16358885 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.2055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002828 > ALDRICH > 160342 > FLUKA > 46460 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.8900 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 4 M SMT 1 ^OCH3 M SBV 1 4 -8.8515 6.9685 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039550 > ALDRICH > 38457 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.9406 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004682 > ALDRICH > N7206 > FLUKA > 41520 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000452 > ALDRICH > 176923 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004743 > ALDRICH > 133051 > FLUKA > 65990 > - > - > 16358885 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.7157 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 -0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -0.5057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 1 6 1 0 1 7 1 0 1 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 7 M SMT 1 ^CF3 M SBV 1 7 0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153224 > ALDRICH > 541133 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7120 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.6166 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 1 1 0 1 2 1 0 2 3 1 0 4 5 2 0 4 6 1 0 M CHG 2 4 1 6 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 1 2 3 4 5 6 M SMT 1 O2NCH2CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007405 > ALDRICH > 146633 > FLUKA > 72632 > - > - > 16358885 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.2599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 0.8632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 0.8632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 1 7 1 0 1 8 1 0 2 9 1 0 2 10 1 0 3 11 1 0 3 12 1 0 4 13 1 0 4 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039631 > ALDRICH > 269433 > - > - > - > - > 16358885 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.1129 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -2.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.9644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 0.7144 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -1.2622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -0.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 2.6664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 2.6664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011651 > ALDRICH > 325244 > FLUKA > 52512 > RIEDEL > 61657 > 16358885 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 1.1991 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 0.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 0.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 -1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 0.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001384 > ALDRICH > 103985 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004574 > ALDRICH > P8025 > FLUKA > 76950 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040446 > ALDRICH > 36295 > - > - > - > - > 16358885 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.1745 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063238 > FLUKA > 59447 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 3.1250 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 2.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 2.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002982 > SIGMA-ALDRICH > 52828 > FLUKA > 52830 > - > - > 16358885 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003860 > ALDRICH > C32402 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 3 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004699 > ALDRICH > D43050 > - > - > - > - > 16358885 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -1.1270 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 2 1 0 5 4 1 0 3 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009683 > ALDRICH > 233811 > - > - > - > - > 16358885 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.2261 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 1 1 0 4 5 1 0 4 6 1 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010273 > ALDRICH > 277681 > FLUKA > 68252 > - > - > 16358885 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.8632 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -0.3549 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004529 > ALDRICH > 238430 > - > - > - > - > 16358885 $$$$ 8 8 0 0 0 1 V2000 -0.2966 -0.3690 0.0000 C 0 0 3 0 0 0 0 0 0 0.7379 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2931 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6345 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0.0034 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2586 -2.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0.3621 2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 1.3759 1.4517 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00190143 > ALDRICH > 444197 > - > - > - > - > 16358885 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.4375 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 0.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7181 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1475 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4403 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7290 -0.8191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7290 0.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002874 > ALDRICH > 162973 > - > - > - > - > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.2467 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 1 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009712 > ALDRICH > 233803 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 3 5 1 0 3 6 1 0 2 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004522 > ALDRICH > 136824 > - > - > - > - > 16358885 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.3020 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 1 1 0 5 4 1 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001300 > ALDRICH > C119903 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1497 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 3 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004683 > ALDRICH > 309559 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000951 > ALDRICH > 184489 > FLUKA > 36290 > - > - > 16358885 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.5092 -6.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -6.0563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9134 -6.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5113 -6.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -7.2521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -6.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -6.0563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3154 -6.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -6.0563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -5.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -5.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3154 -5.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -4.8604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -5.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 G 3 2 CF3 G 7 2 CF3 G 11 2 CF3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 4 3 4 5 6 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 0.0000 0.6000 M SAL 2 4 7 8 9 10 M SBL 2 1 7 M SMT 2 CF3 M SBV 2 7 0.6000 0.0000 M SAL 3 4 11 12 13 14 M SBL 3 1 1 M SMT 3 CF3 M SBV 3 1 0.0000 -0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042092 > ALDRICH > 331023 > FLUKA > 77257 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 1 2 3 4 5 6 M SMT 1 CH3(CH2)3CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002977 > FLUKA > 76928 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004579 > ALDRICH > P8017 > FLUKA > 76943 > - > - > 16358885 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 6.5009 -2.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -2.8288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7739 -3.3772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4969 -2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 -3.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 -3.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -2.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001366 > ALDRICH > 179078 > - > - > - > - > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 2.2609 -1.0680 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 1.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002983 > ALDRICH > 186481 > FLUKA > 17330 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002934 > FLUKA > 59091 > - > - > - > - > 16358885 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 2 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001363 > ALDRICH > C112208 > FLUKA > 29740 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.2497 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 4 M SMT 1 OCH3 M SBV 1 4 -5.2151 5.7571 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004537 > FLUKA > 65280 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6535 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004585 > ALDRICH > 128570 > FLUKA > 52850 > - > - > 16358885 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 ICH2CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002830 > ALDRICH > 176850 > FLUKA > 57675 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7834 -0.2077 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015387 > ALDRICH > 95517 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004550 > ALDRICH > 109916 > FLUKA > 68440 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6535 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -0.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002962 > ALDRICH > M66951 > FLUKA > 68430 > - > - > 16358885 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 1.2748 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001318 > ALDRICH > 156434 > FLUKA > 28694 > - > - > 16358885 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.1129 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -2.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.9644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 0.7144 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -1.2622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -0.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 2.6664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 2.6664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011651 > ALDRICH > 105228 > FLUKA > 52512 > RIEDEL > 61657 > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6454 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004483 > ALDRICH > M66900 > FLUKA > 68420 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 4.1406 -3.0687 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 -3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 -3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2191 -3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7387 -3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -3.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061101 > ALDRICH > 670855 > - > - > - > - > 16358885 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 2.7170 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 1.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 0.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001368 > ALDRICH > 196169 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -3.5155 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 1.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 1.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 0.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059143 > ALDRICH > 479756 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 3.5833 -5.5542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -5.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0083 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -4.4250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -4.9250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -5.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004672 > ALDRICH > 326747 > FLUKA > 91690 > - > - > 16358885 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002829 > ALDRICH > 23000 > FLUKA > 23010 > RIEDEL > 15019 > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.4795 -0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -0.0441 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0748 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -0.6835 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9235 -0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007394 > ALDRICH > 124397 > - > - > - > - > 16358885 $$$$ 28 22 0 0 1 0 0 0 0 0 1 V2000 4.2625 -4.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -5.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -5.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -4.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -4.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 -5.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -5.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -5.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -5.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -5.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -5.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -5.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -3.3271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7142 -3.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -3.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 -2.9979 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -3.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2469 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 -3.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2861 -3.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 -2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2469 -2.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 5 1 0 0 0 0 17 16 1 6 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 18 25 2 0 0 0 0 22 26 2 0 0 0 0 17 27 1 0 0 0 0 23 28 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00287281 > FLUKA > 21175 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.8141 0.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -1.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -1.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 0.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 1.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002866 > ALDRICH > 107891 > FLUKA > 59670 > - > - > 16358885 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.1956 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -2.8714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 -2.8714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 1.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -0.4825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 -2.1358 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -1.5082 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 1.0223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 1.0223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 2.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004674 > ALDRICH > H1604 > FLUKA > 51693 > - > - > 16358885 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004530 > ALDRICH > 292087 > FLUKA > 82240 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.8632 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -0.9439 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004684 > ALDRICH > 189316 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.6503 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -1.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004463 > ALDRICH > 129240 > - > - > - > - > 16358885 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -1.1270 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 2 1 0 5 4 1 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009682 > ALDRICH > 236594 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 1 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002937 > ALDRICH > 111112 > FLUKA > 68400 > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 2.6248 -1.9485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 1.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002967 > ALDRICH > 278823 > FLUKA > 23960 > - > - > 16358885 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.9175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -0.9175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.6166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 0.5065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 0.5065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.6166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -0.9175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 1 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 ^CF3 M SBV 1 3 0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 8 9 10 11 M SBL 2 1 7 M SMT 2 CF3 M SBV 2 7 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039259 > ALDRICH > 444014 > - > - > - > - > 16358885 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.5608 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.5622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 0.8632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 0.4507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.6724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 1 4 1 0 1 5 1 0 1 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 2 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 5 M SMT 1 ^CF3 M SBV 1 5 0.7145 -0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 10 11 12 13 M SBL 2 1 9 M SMT 2 CF3 M SBV 2 9 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192365 > ALDRICH > 395196 > - > - > - > - > 16358885 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.5238 -3.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0434 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 -3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 -2.6929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 -2.6929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -3.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3031 -4.0303 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -3.8115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -2.9947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 G 6 1 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004673 > ALDRICH > 257478 > FLUKA > 76757 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9389 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 0.5949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -1.6549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 1.3450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014403 > ALDRICH > 540323 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.6173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000252 > ALDRICH > D39185 > - > - > - > - > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.9188 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -0.2048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 5 6 7 8 M SBL 1 1 4 M SMT 1 CF3 M SBV 1 4 -0.4111 -0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014391 > ALDRICH > 538795 > - > - > - > - > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.4034 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 0.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044771 > ALDRICH > 408069 > FLUKA > 65085 > - > - > 16358885 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003855 > FLUKA > 29100 > RIEDEL > 24217 > - > - > 16358885 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.4376 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 -0.8191 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 0.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002827 > ALDRICH > B65586 > FLUKA > 16140 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.1490 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 -0.5740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -0.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002870 > ALDRICH > 162965 > FLUKA > 32265 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004567 > ALDRICH > 129976 > FLUKA > 68390 > - > - > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.4376 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 -0.8191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 0.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002984 > ALDRICH > C45008 > FLUKA > 24791 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.6687 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 1 0 1 6 1 0 1 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004485 > ALDRICH > 111120 > FLUKA > 68380 > - > - > 16358885 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -0.8632 3.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 2.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 6.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 4.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 3.9892 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 0.7220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -0.2783 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -6.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149293 > ALDRICH > 112054 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.1901 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 0.6694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4750 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 1.3841 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4338 1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007398 > ALDRICH > 147591 > FLUKA > 73805 > - > - > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6125 0.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9167 0.1708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0958 1.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -0.2417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.4292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004461 > FLUKA > 91210 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6454 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 0.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004745 > ALDRICH > 214019 > FLUKA > 68370 > - > - > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.1512 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 0.4507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 5 6 7 8 M SBL 1 1 4 M SMT 1 CF3 M SBV 1 4 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040945 > ALDRICH > 476722 > - > - > - > - > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.3694 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 2.5936 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2242 -1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -3.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 3.9828 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7864 3.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007396 > ALDRICH > 146641 > - > - > - > - > 16358885 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4252 -0.2062 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060329 > ALDRICH > 451061 > - > - > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004528 > ALDRICH > 111139 > - > - > - > - > 16358885 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.2055 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 0.8221 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 -0.8221 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004671 > ALDRICH > T48402 > FLUKA > 90710 > - > - > 16358885 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -1.1270 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001330 > ALDRICH > 187917 > - > - > - > - > 16358885 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4240 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 ClCH2CH2CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002943 > ALDRICH > C46403 > FLUKA > 26090 > - > - > 16358885 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.8434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004676 > ALDRICH > 326275 > FLUKA > 87270 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 2.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 2.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -2.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004744 > ALDRICH > E14659 > FLUKA > 03170 > - > - > 16358885 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0027 0.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -0.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072645 > FLUKA > 82400 > - > - > - > - > 16358885 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 1.9014 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 1.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -1.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001364 > ALDRICH > M39652 > - > - > - > - > 16358885 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.4376 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 -2.1119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 2.1119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -0.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004700 > ALDRICH > D61806 > - > - > - > - > 16358885 $$$$