20 22 0 0 0 0 0 0 0 0 1 V2000 3.9381 -4.4534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2703 -3.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -3.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -2.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -3.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 -4.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -3.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -3.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 -4.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 -3.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -2.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 -2.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 -5.2782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2285 -5.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -5.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 -5.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 -5.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 -5.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 -5.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 8 3 1 0 0 0 0 10 11 2 0 0 0 0 4 5 2 0 0 0 0 11 12 1 0 0 0 0 2 1 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 5 6 1 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 6 7 2 0 0 0 0 16 14 1 0 0 0 0 7 2 1 0 0 0 0 16 17 1 0 0 0 0 2 3 2 0 0 0 0 17 18 1 0 0 0 0 1 9 1 0 0 0 0 15 19 1 0 0 0 0 8 9 2 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276808 > ALDRICH > 660566 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009224 > ALDRICH > 519618 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.1347 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 -2.9198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6507 -3.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 -2.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6863 -2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 -3.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2041 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6863 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -2.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 G 9 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009235 > ALDRICH > 149306 > - > - > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.5806 -0.3560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 3 7 1 0 3 8 1 0 9 7 1 0 10 9 1 0 11 8 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00142889 > ALDRICH > 649759 > FLUKA > 18489 > - > - > 16257316 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7342 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 -1.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -1.2695 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -0.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 1.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 1.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 4 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00155124 > ALDRICH > 652652 > - > - > - > - > 16257316 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.6354 -2.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -2.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 -2.7687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7139 -2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 -2.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7531 -2.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 -3.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 -3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 -3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037723 > ALDRICH > 539430 > - > - > - > - > 16257316 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0778 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 0.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -0.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 3 4 M SBL 1 1 2 M SMT 1 OCH3 M SBV 1 2 -6.0533 5.4820 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 5 6 M SBL 2 1 4 M SMT 2 OCH3 M SBV 2 4 -6.4644 4.2060 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060982 > ALDRICH > 41585 > - > - > - > - > 16257316 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.8026 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 0.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 1 17 1 0 1 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075509 > ALDRICH > 368377 > - > - > - > - > 16257316 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -0.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 4 8 1 0 4 9 1 0 8 10 1 0 8 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 11 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 10 M SMT 1 ^Boc M SBV 1 10 0.4111 -0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____691917 > ALDRICH > 691917 > - > - > - > - > 16257316 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.7846 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 0.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 2 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005409 > ALDRICH > 244295 > - > - > - > - > 16257316 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7360 -0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 1.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 7 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -5.5239 4.8845 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -4.7018 4.7341 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075617 > ALDRICH > 376760 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.2368 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 0.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 -1.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009274 > ALDRICH > 244368 > - > - > - > - > 16257316 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.4395 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 2 8 1 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 0.0000 -0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01320499 > ALDRICH > 492744 > - > - > - > - > 16257316 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 8 1 0 0 0 7 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003851 > ALDRICH > 142786 > - > - > - > - > 16257316 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066962 > ALDRICH > 225843 > - > - > - > - > 16257316 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075470 > ALDRICH > 365378 > - > - > - > - > 16257316 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.2369 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -0.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 0.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 5 1 0 12 9 1 0 13 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134264 > ALDRICH > 363618 > - > - > - > - > 16257316 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.3344 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 1.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 -0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -0.0173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2853 -0.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -0.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 13 14 1 0 0 0 0 G 11 10 OCH3 G 13 10 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 0.2700 0.5400 M SAL 2 2 13 14 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 -0.6000 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008909 > ALDRICH > 303755 > - > - > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.2988 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -2.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 1.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -2.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 -2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8977 -2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009241 > ALDRICH > E7509 > - > - > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.8123 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 0.5057 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 2 5 1 0 5 6 1 0 2 7 1 0 7 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 4 M SMT 1 OCH3 M SBV 1 4 -0.4111 0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 7 8 M SBL 2 1 6 M SMT 2 ^OCH3 M SBV 2 6 0.4111 0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000208 > ALDRICH > 208809 > - > - > - > - > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.5546 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 6 10 1 0 0 0 10 11 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -4.5040 3.9624 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001965 > ALDRICH > 165174 > - > - > - > - > 16257316 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00030564 > ALDRICH > 340030 > - > - > - > - > 16257316 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0692 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.4409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 8 2 1 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045210 > ALDRICH > 499110 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 6.5897 -3.2497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0452 -3.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 -3.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0803 -3.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -3.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6076 -3.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 -2.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0987 -2.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 G 6 1 CH3(CH2)3CH^2 G 7 1 OCH3 G 9 1 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 5 2 3 4 5 6 M SBL 1 1 5 M SMT 1 CH3(CH2)3CH^2 M SBV 1 5 0.5100 0.3000 M SAL 2 2 7 8 M SBL 2 1 6 M SMT 2 OCH3 M SBV 2 6 -0.5100 0.3000 M SAL 3 2 9 10 M SBL 3 1 8 M SMT 3 OCH3 M SBV 3 8 0.0000 -0.5800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036508 > ALDRICH > 547174 > - > - > - > - > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -5.6509 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 1.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014908 > ALDRICH > 547182 > - > - > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 5.8616 -6.4655 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1420 -6.0505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1420 -5.2242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -6.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 -7.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 -7.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5727 -6.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -6.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 G 5 1 OCH3 G 7 1 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 5 6 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 0.0000 0.8300 M SAL 2 2 7 8 M SBL 2 1 5 M SMT 2 OCH3 M SBV 2 5 -0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671585 > ALDRICH > 11927 > - > - > - > - > 16257316 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.0203 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 1.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 1.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.8777 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003209 > ALDRICH > 197610 > - > - > - > - > 16257316 $$$$ 12 14 0 0 0 0 0 0 0 0 1 V2000 -0.5895 -0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 -1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 -0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -0.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 1.5947 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 3 8 1 0 5 9 1 0 7 10 1 0 9 10 1 0 8 10 1 0 10 11 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077628 > ALDRICH > 367214 > - > - > - > - > 16257316 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.1296 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014108 > ALDRICH > 341045 > - > - > - > - > 16257316 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 2 13 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 9 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009661 > ALDRICH > 230618 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.5057 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.5072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 1 5 1 0 2 6 1 0 6 7 1 0 2 8 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 ^OCH3 M SBV 1 5 0.4111 0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 7 M SMT 2 OCH3 M SBV 2 7 -0.4111 0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013684 > ALDRICH > 332933 > - > - > - > - > 16257316 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.4395 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 1 0 2 10 1 0 8 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863514 > ALDRICH > 478962 > - > - > - > - > 16257316 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8520 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 8 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01075697 > ALDRICH > 490776 > - > - > - > - > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.0946 -0.0007 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 0.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 -6.1232 3.4024 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 7 M SMT 2 OCH3 M SBV 2 7 -5.1491 3.6644 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 10 11 M SBL 3 1 9 M SMT 3 OCH3 M SBV 3 9 -5.4112 4.2274 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075197 > ALDRICH > 340537 > - > - > - > - > 16257316 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.5671 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 3 0 8 9 1 0 9 10 1 0 9 11 1 0 12 10 1 0 13 12 1 0 14 11 1 0 15 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009238 > ALDRICH > 131458 > - > - > - > - > 16257316 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.2581 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -1.5348 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 1 9 1 0 7 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 ^OCH3 M SBV 1 10 0.4111 -0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -0.4111 -0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05154994 > ALDRICH > 697974 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.8937 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 ^OCH3 M SBV 1 3 -5.3710 3.2398 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 6 7 M SBL 2 1 5 M SMT 2 OCH3 M SBV 2 5 -4.3005 3.0343 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 8 9 M SBL 3 1 7 M SMT 3 OCH3 M SBV 3 7 -4.3030 3.8564 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008490 > ALDRICH > 244708 > - > - > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 2.2633 -2.7925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7437 -3.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -2.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -3.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 -2.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -3.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 -2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 -2.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -3.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 4 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009472 > ALDRICH > 277428 > - > - > - > - > 16257316 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 3 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 3 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010851 > ALDRICH > 298743 > - > - > - > - > 16257316 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.2366 -3.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -3.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -4.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -3.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -3.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -2.8313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1776 -2.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 -1.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 G 7 6 OCH3 G 9 6 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 7 8 M SBL 1 1 4 M SMT 1 OCH3 M SBV 1 4 -0.4200 -0.4200 M SAL 2 2 9 10 M SBL 2 1 5 M SMT 2 OCH3 M SBV 2 5 0.4200 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043714 > ALDRICH > 458597 > - > - > - > - > 16257316 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -3.2139 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 10 14 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051786 > ALDRICH > 454796 > - > - > - > - > 16257316 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4709 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 0.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -0.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -0.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 0.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 1 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 5 1 0 0 0 1 2 1 0 0 0 4 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074840 > ALDRICH > 272019 > - > - > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -4.9409 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 -1.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4509 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2399 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036644 > ALDRICH > 547204 > - > - > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 4.6851 -3.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 -3.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 -3.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -3.1027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3854 -4.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -4.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -3.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -2.5858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 -3.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -3.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239338 > ALDRICH > 442003 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.1269 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -0.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 8 9 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -4.7510 4.6138 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 6 7 M SBL 2 1 5 M SMT 2 ^OCH3 M SBV 2 5 -5.8190 3.9972 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 8 9 M SBL 3 1 7 M SMT 3 CN M SBV 3 7 -4.3923 3.5854 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019883 > ALDRICH > 159581 > - > - > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.4118 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 4 M SMT 1 OCH3 M SBV 1 4 0.0000 -0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 7 8 M SBL 2 1 6 M SMT 2 OCH3 M SBV 2 6 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013245 > ALDRICH > 272477 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.7550 -2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 -2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 -2.9187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3139 -2.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 -2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 1 7 2 0 0 0 0 3 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012219 > ALDRICH > 307246 > - > - > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8114 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009374 > ALDRICH > 178527 > FLUKA > 40283 > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8114 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009374 > ALDRICH > 394998 > FLUKA > 40283 > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6503 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 2.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 1.2927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009848 > ALDRICH > 269700 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.3801 -0.0007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 0.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -5.0417 4.3691 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 6 7 M SBL 2 1 5 M SMT 2 OCH3 M SBV 2 5 -5.3037 4.9321 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 8 9 M SBL 3 1 7 M SMT 3 OCH3 M SBV 3 7 -6.0157 4.1071 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216629 > ALDRICH > 437948 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.6104 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 -3.2260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6460 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 -3.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6778 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 -3.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 2 1 1 0 0 0 0 5 8 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 9 10 1 0 0 0 0 G 9 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 1 M SMT 1 OCH3 M SBV 1 1 -0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008478 > ALDRICH > 197882 > - > - > - > - > 16257316 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 5.4921 -3.2887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0196 -3.0028 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9807 -2.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 -3.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -3.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -4.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -3.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -4.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 -3.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 -2.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0584 -3.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5698 -3.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 -3.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5632 -2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0745 -2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6020 -2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 5 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 8 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 13 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 16 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043927 > ALDRICH > 260541 > - > - > - > - > 16257316 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7360 -0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 1.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 ^OCH3 M SBV 1 8 -5.6099 5.0994 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 OCH3 M SBV 2 10 -4.7877 4.9489 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 12 13 M SBL 3 1 12 M SMT 3 OCH3 M SBV 3 12 -5.0484 3.9763 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008474 > ALDRICH > 164534 > - > - > - > - > 16257316 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.1745 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063238 > ALDRICH > 122696 > - > - > - > - > 16257316 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3917 1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 0.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -0.0496 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6962 0.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 -0.5582 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0059 -1.1395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -1.1391 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 0.0231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -0.5121 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3346 -1.2241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -0.1011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 0.1999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 G 6 3 CF3 G 10 3 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 6 7 8 9 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 0.6100 0.5100 M SAL 2 4 10 11 12 13 M SBL 2 1 10 M SMT 2 CF3 M SBV 2 10 -0.7100 0.4600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191832 > ALDRICH > 394823 > - > - > - > - > 16257316 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.3020 0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -0.1180 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 12 11 1 0 13 12 1 0 14 9 1 0 15 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276751 > ALDRICH > 568597 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.3788 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 0.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 ^OCH3 M SBV 1 3 -5.9671 5.2358 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 6 7 M SBL 2 1 5 M SMT 2 OCH3 M SBV 2 5 -5.4031 4.1128 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 8 9 M SBL 3 1 7 M SMT 3 OCH3 M SBV 3 7 -5.1450 5.0854 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043305 > ALDRICH > 75604 > - > - > - > - > 16257316 $$$$ 32 36 0 0 0 0 0 0 0 0 1 V2000 -1.3184 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 1.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 1.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 9 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 9 1 0 8 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 27 1 0 24 32 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134494 > ALDRICH > 379352 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009224 > ALDRICH > 371165 > - > - > - > - > 16257316 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4402 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 8 1 0 7 8 1 0 8 9 1 0 4 10 1 0 11 7 1 0 12 11 1 0 13 9 1 0 14 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01075696 > ALDRICH > 520942 > - > - > - > - > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 5 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008227 > ALDRICH > A44150 > FLUKA > 07250 > - > - > 16257316 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.6330 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -3.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -4.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 -4.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 -1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 4.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060628 > ALDRICH > 453439 > FLUKA > 75545 > - > - > 16257316 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.6330 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -3.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -4.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 -4.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 -1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 4.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060628 > ALDRICH > 415146 > FLUKA > 75545 > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.5657 -2.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -2.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6013 -2.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 -2.9698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1135 -3.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 -2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 -3.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 -3.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 2 1 1 0 0 0 0 5 6 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 9 10 1 0 0 0 0 G 5 4 OCH3 G 7 4 OCH3 G 9 2 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 5 6 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 0.0000 0.6000 M SAL 2 2 7 8 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 -0.5200 -0.2900 M SAL 3 2 9 10 M SBL 3 1 1 M SMT 3 OCH3 M SBV 3 1 0.1600 0.5700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008489 > ALDRICH > M13009 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00968302 > ALDRICH > 679593 > - > - > - > - > 16257316 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.6105 0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -0.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 -2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134413 > ALDRICH > 375497 > FLUKA > 77693 > - > - > 16257316 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.6452 0.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 0.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 -0.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 1 0 6 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003208 > ALDRICH > 217050 > FLUKA > 64954 > - > - > 16257316 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.7107 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 11 15 1 0 0 0 14 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015250 > ALDRICH > 75540 > - > - > - > - > 16257316 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008483 > ALDRICH > 108456 > FLUKA > 75548 > - > - > 16257316 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.1224 -3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -3.0017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9557 -2.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -2.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -3.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -3.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 -3.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 -3.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 -2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 -2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -2.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 -2.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -2.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 3 1 0 0 0 0 13 12 1 0 0 0 0 2 14 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009222 > ALDRICH > 75570 > - > - > - > - > 16257316 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.1224 -3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -3.0017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9557 -2.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -2.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -3.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -3.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 -3.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 -3.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 -2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 -2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -2.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 -2.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -2.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 3 1 0 0 0 0 13 12 1 0 0 0 0 2 14 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009222 > ALDRICH > 270857 > - > - > - > - > 16257316 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.4994 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 8 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009228 > ALDRICH > 75525 > - > - > - > - > 16257316 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 3 1 0 6 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010214 > ALDRICH > 274879 > FLUKA > 29090 > - > - > 16257316 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 4.4654 -2.8363 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0654 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -2.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -3.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -2.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -3.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2653 -2.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 -3.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 -3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4710 -3.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 -3.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 10 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 G 10 3 CH2(CH2)3CH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 10 11 12 13 14 M SBL 1 1 8 M SMT 1 CH2(CH2)3CH3 M SBV 1 8 -0.6000 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041654 > ALDRICH > 366757 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.5366 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0882 -3.0823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0844 -3.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 -2.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -3.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2421 -2.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 2 1 1 0 0 0 0 5 6 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 9 10 1 0 0 0 0 G 5 4 OCH3 G 7 4 OCH3 G 9 4 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 5 6 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 0.0000 0.6000 M SAL 2 2 7 8 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 -0.1200 -0.7100 M SAL 3 2 9 10 M SBL 3 1 1 M SMT 3 OCH3 M SBV 3 1 -0.5800 0.1600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008480 > ALDRICH > 254509 > FLUKA > 75571 > - > - > 16257316 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005408 > ALDRICH > 147850 > - > - > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6441 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 0.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 -0.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008477 > ALDRICH > 237876 > FLUKA > 75582 > RIEDEL > 64561 > 16257316 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -0.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009221 > ALDRICH > 163627 > FLUKA > 75585 > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5647 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 1.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 4.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -4.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008758 > ALDRICH > 170216 > FLUKA > 67035 > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 0.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -0.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 2.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -2.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008473 > ALDRICH > 132624 > FLUKA > 75588 > - > - > 16257316 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7117 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 2.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 2.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 2.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -2.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 7 9 1 0 7 10 1 0 9 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 8 15 1 0 15 16 1 0 16 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009466 > ALDRICH > 426407 > - > - > - > - > 16257316 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 5.3823 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -2.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -3.1691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1677 -2.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -3.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 -4.0691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043402 > ALDRICH > 329991 > FLUKA > 25125 > - > - > 16257316 $$$$ 12 14 0 0 0 0 0 0 0 0 1 V2000 -0.5895 -0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 -1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 -0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -0.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 1.5947 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 3 8 1 0 5 9 1 0 7 10 1 0 9 10 1 0 8 10 1 0 10 11 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077628 > ALDRICH > 17624 > - > - > - > - > 16257316 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006567 > ALDRICH > 269131 > FLUKA > 16154 > - > - > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -0.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -0.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 -0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 -5.1052 3.7801 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 7 M SMT 2 OCH3 M SBV 2 7 -4.5215 5.1574 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 10 11 M SBL 3 1 9 M SMT 3 ^OCH3 M SBV 3 9 -5.8520 4.3884 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008481 > ALDRICH > 254517 > FLUKA > 75607 > - > - > 16257316 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.8529 -6.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -6.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -6.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -5.8663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1106 -5.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -4.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -4.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 -6.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 -5.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -5.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 -6.6176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0598 -5.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 -7.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -7.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 G 11 1 t-Bu M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 4 M SMT 1 t-Bu M SBV 1 4 -0.7900 -0.2100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04974575 > ALDRICH > 90224 > - > - > - > - > 16257316 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.5065 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -0.8410 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 4 6 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043136 > ALDRICH > 24045 > - > - > - > - > 16257316 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.5506 -6.6232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3777 -5.7960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3777 -6.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 -5.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1988 -5.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -4.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 -7.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 -7.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7898 -5.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3769 -4.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 -6.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 -6.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 7 8 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 9 10 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 11 12 1 0 0 0 0 G 9 2 OCH3 G 5 2 OCH3 G 7 1 OCH3 G 11 1 OCH3 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 2 9 10 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -0.4100 -0.7100 M SAL 2 2 5 6 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 -0.8200 -0.1200 M SAL 3 2 7 8 M SBL 3 1 10 M SMT 3 OCH3 M SBV 3 10 0.6200 0.5500 M SAL 4 2 11 12 M SBL 4 1 1 M SMT 4 OCH3 M SBV 4 1 0.7200 -0.4200 M SDS EXP 4 1 2 3 4 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192488 > ALDRICH > 399213 > - > - > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.6063 -6.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3226 -6.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -6.7419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0414 -6.3324 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1791 -6.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 -5.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 -5.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 -5.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -7.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 -7.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7546 -6.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4709 -6.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 6 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 7 8 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 9 10 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 G 9 3 OCH3 G 5 3 OCH3 G 7 4 OCH3 G 11 4 OCH3 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 2 9 10 M SBL 1 1 9 M SDI 1 4 4.6800 -7.2900 5.0900 -7.2900 M SMT 1 OCH3 M SBV 1 9 0.0000 0.8300 M SAL 2 2 5 6 M SBL 2 1 6 M SDI 2 4 4.5100 -6.2800 4.3000 -6.6400 M SMT 2 OCH3 M SBV 2 6 0.7200 -0.4200 M SAL 3 2 7 8 M SBL 3 1 7 M SDI 3 4 7.2400 -5.7700 6.8300 -5.7700 M SMT 3 OCH3 M SBV 3 7 0.0000 -0.8200 M SAL 4 2 11 12 M SBL 4 1 10 M SDI 4 4 7.4000 -6.7800 7.6100 -6.4200 M SMT 4 OCH3 M SBV 4 10 -0.7200 0.4200 M SDS EXP 4 1 2 3 4 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075507 > ALDRICH > 368202 > FLUKA > 47885 > - > - > 16257316 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7796 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 0.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014106 > ALDRICH > D155624 > FLUKA > 40170 > - > - > 16257316 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 1 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 2 14 1 0 14 15 1 0 3 16 1 0 16 17 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 ^OCH3 M SBV 1 8 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 OCH3 M SBV 2 10 -0.7120 0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 12 13 M SBL 3 1 12 M SMT 3 OCH3 M SBV 3 12 0.0000 -0.8221 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 14 15 M SBL 4 1 14 M SMT 4 ^OCH3 M SBV 4 14 0.7120 0.4111 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 16 17 M SBL 5 1 16 M SMT 5 OCH3 M SBV 5 16 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321359 > ALDRICH > 479888 > - > - > - > - > 16257316 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.2497 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -4.6750 4.0541 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 6 7 M SBL 2 1 5 M SMT 2 OCH3 M SBV 2 5 -4.6725 3.2320 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008632 > ALDRICH > 190543 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.6069 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 -4.3852 4.0487 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 7 M SMT 2 OCH3 M SBV 2 7 -4.3877 4.8709 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008789 > FLUKA > 10891 > - > - > - > - > 16257316 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006566 > ALDRICH > 283061 > FLUKA > 42531 > - > - > 16257316 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3590 1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -1.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 1.0567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000948 > ALDRICH > 10906 > FLUKA > 22779 > - > - > 16257316 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3590 1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -1.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 1.0567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000948 > ALDRICH > C19406 > FLUKA > 22779 > - > - > 16257316 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 5.5540 -3.1817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9540 -3.1850 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6568 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -2.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 -3.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8512 -2.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4547 -3.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7547 -4.2090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2369 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4558 -3.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -3.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 -2.1427 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2324 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0491 -1.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 1 6 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 G 9 7 t-Bu G 13 8 t-Bu M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 9 10 11 12 M SBL 1 1 12 M SMT 1 t-Bu M SBV 1 12 -0.3000 0.5100 M SAL 2 4 13 14 15 16 M SBL 2 1 2 M SMT 2 t-Bu M SBV 2 2 -0.3000 -0.5100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008851 > ALDRICH > 140244 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 3 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000849 > ALDRICH > D54206 > FLUKA > 35036 > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000949 > ALDRICH > C19201 > FLUKA > 22770 > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.6516 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 -0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 -0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 2.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 3.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 3.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -3.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 -3.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008879 > ALDRICH > 178535 > FLUKA > 40264 > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.6069 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 -4.3852 4.0487 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 7 M SMT 2 OCH3 M SBV 2 7 -4.3877 4.8709 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008789 > FLUKA > 75830 > - > - > - > - > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 4 7 1 0 7 8 1 0 6 9 1 0 8 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009232 > ALDRICH > D138800 > - > - > - > - > 16257316 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 2.5921 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -0.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 -2.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -0.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4385 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4385 -2.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -2.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 -3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -2.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014869 > ALDRICH > 433772 > - > - > - > - > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.1333 0.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5792 0.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671583 > FLUKA > 11928 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.3160 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -0.1046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -0.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -0.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 0.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 ^OCH3 M SBV 1 5 -4.4825 4.9530 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 7 M SMT 2 OCH3 M SBV 2 7 -3.5092 5.9283 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008476 > ALDRICH > 261483 > FLUKA > 38850 > - > - > 16257316 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4627 -0.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 0.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 -0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 7 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003215 > ALDRICH > 299421 > - > - > - > - > 16257316 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.4125 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003210 > ALDRICH > 292206 > FLUKA > 66640 > - > - > 16257316 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 0.0787 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -1.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 0.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 -2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015002 > ALDRICH > 358800 > FLUKA > 40263 > - > - > 16257316 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.5974 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -2.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 0.7505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 3.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015249 > FLUKA > 40262 > - > - > - > - > 16257316 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 0.0787 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -1.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 0.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 -2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015002 > ALDRICH > 395005 > FLUKA > 40263 > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 -0.4507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.6724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 1 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000441 > ALDRICH > 390070 > FLUKA > 91668 > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 -0.4507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.6724 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 1 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000441 > ALDRICH > T62006 > FLUKA > 91668 > - > - > 16257316 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8114 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015214 > ALDRICH > 333344 > FLUKA > 75560 > - > - > 16257316 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -5.5245 6.1273 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -6.5950 5.5093 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008487 > ALDRICH > P16605 > FLUKA > 77811 > - > - > 16257316 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.0000 -6.4833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2833 -6.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -6.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -8.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7125 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -6.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -6.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4667 -6.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -5.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -5.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -8.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -8.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -6.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 9 1 0 0 0 0 17 11 1 0 0 0 0 4 6 1 0 0 0 0 13 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863581 > ALDRICH > 495867 > - > - > - > - > 16257316 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0000 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -0.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -0.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009246 > ALDRICH > 47675 > FLUKA > 47640 > - > - > 16257316 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.1792 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -0.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 3 4 M SBL 1 1 2 M SMT 1 ^OCH3 M SBV 1 2 -5.1561 4.8353 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 5 6 M SBL 2 1 4 M SMT 2 OCH3 M SBV 2 4 -4.0856 4.6298 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008493 > ALDRICH > 385395 > FLUKA > 00120 > - > - > 16257316 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.3631 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -0.0278 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075491 > ALDRICH > 16175 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008136 > ALDRICH > A37200 > FLUKA > 06570 > - > - > 16257316 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7206 0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 -0.3337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 8 1 0 3 5 1 0 2 6 1 0 1 7 1 0 8 9 1 0 7 9 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043135 > ALDRICH > 26235 > - > - > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00467747 > ALDRICH > 60713 > - > - > - > - > 16257316 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0330 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 0.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 0.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 -1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -0.8389 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 8 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003216 > ALDRICH > 230995 > FLUKA > 16156 > - > - > 16257316 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.0355 -0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 -0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 0.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 3 1 0 10 13 1 0 10 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006652 > ALDRICH > 215570 > - > - > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 1 5 1 0 4 6 1 0 6 7 1 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009243 > ALDRICH > A902 > FLUKA > 00109 > - > - > 16257316 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.0565 -4.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 -3.7380 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3410 -4.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -4.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 -6.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -5.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -5.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -7.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -7.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -3.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -3.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 -3.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 12 13 1 0 0 0 0 G 8 5 OCH3 G 11 2 H3CO G 12 2 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 8 9 M SBL 1 1 3 M SDI 1 4 3.8500 -6.7600 4.2500 -6.7600 M SMT 1 OCH3 M SBV 1 3 0.0000 0.8300 M SAL 2 2 10 11 M SBL 2 1 4 M SDI 2 4 3.6700 -3.2800 3.4700 -3.6400 M SMT 2 H3CO M SBV 2 4 0.7200 -0.4100 M SAL 3 2 12 13 M SBL 3 1 5 M SDI 3 4 4.6300 -3.6400 4.4200 -3.2800 M SMT 3 OCH3 M SBV 3 5 -0.7100 -0.4100 M SDS EXP 3 1 2 3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036507 > ALDRICH > 10445 > - > - > - > - > 16257316 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.5365 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -6.2905 5.3195 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 6 7 M SBL 2 1 5 M SMT 2 ^OCH3 M SBV 2 5 -6.2905 6.1431 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008135 > ALDRICH > 121967 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.7354 -2.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2550 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 -2.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2907 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -2.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7354 -3.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2532 -3.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7710 -3.4979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000994 > ALDRICH > 26130 > - > - > - > - > 16257316 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006563 > ALDRICH > T81108 > FLUKA > 92890 > - > - > 16257316 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.3902 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 0.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 0.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 -1.2514 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003214 > ALDRICH > 226122 > FLUKA > 17618 > - > - > 16257316 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.6045 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -6.0340 4.3911 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 OCH3 M SBV 2 10 -6.0340 3.5689 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008491 > ALDRICH > 381438 > FLUKA > 12025 > - > - > 16257316 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.6045 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -6.0340 4.3911 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 OCH3 M SBV 2 10 -6.0340 3.5689 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008491 > ALDRICH > 226076 > FLUKA > 12025 > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009245 > ALDRICH > 176958 > FLUKA > 81890 > - > - > 16257316 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3590 1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -1.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 1.0567 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000213 > ALDRICH > 242500 > FLUKA > 16070 > - > - > 16257316 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.8901 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -0.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -6.8242 5.2510 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -6.8242 4.4287 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863763 > ALDRICH > 17049 > - > - > - > - > 16257316 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 4.0981 -3.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -4.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -3.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -3.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 -3.0047 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2060 -3.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 -2.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7274 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2452 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 -2.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -4.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 16 2 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 G 16 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192269 > ALDRICH > 425354 > - > - > - > - > 16257316 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.6506 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -2.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 0.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -0.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 -1.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 1.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009226 > ALDRICH > T60607 > FLUKA > 75601 > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009239 > ALDRICH > A24001 > FLUKA > 01690 > - > - > 16257316 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.3803 -0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 0.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 0.5055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003217 > ALDRICH > 151556 > - > - > - > - > 16257316 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008495 > ALDRICH > 47649 > FLUKA > 47650 > - > - > 16257316 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -0.3387 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3387 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.3246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 1.3246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 7 2 1 0 3 8 1 0 4 9 1 0 10 1 1 0 11 10 1 0 12 1 1 0 13 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001353 > ALDRICH > 200980 > FLUKA > 38817 > - > - > 16257316 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.2411 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -0.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 0.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 3 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011578 > ALDRICH > D7151 > - > - > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.4302 -0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 0.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -0.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -0.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 -1.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009230 > SIGMA-ALDRICH > T60453 > FLUKA > 75530 > RIEDEL > 60388 > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.0225 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 0.1021 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 0.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 6 3 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -6.2027 4.8551 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010232 > ALDRICH > 274585 > - > - > - > - > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009223 > ALDRICH > T60402 > FLUKA > 75580 > - > - > 16257316 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008495 > ALDRICH > 47676 > FLUKA > 47650 > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6503 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 2.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 1.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008485 > ALDRICH > M28006 > FLUKA > 65610 > - > - > 16257316 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.9642 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 1 0 0 0 2 7 1 0 0 0 1 9 1 0 0 0 8 9 1 0 0 0 7 11 1 0 0 0 10 11 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 5 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 CH3CH^2 M SBV 1 7 -6.7460 3.3011 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 9 M SMT 2 CH3CH^2 M SBV 2 9 -6.7460 3.3011 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 12 13 M SBL 3 1 11 M SMT 3 CH2CH3 M SBV 3 11 -5.6755 3.0955 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 14 15 M SBL 4 1 13 M SMT 4 CH2CH3 M SBV 4 13 -5.6755 3.0955 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009240 > ALDRICH > T9889 > FLUKA > 86570 > - > - > 16257316 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 10 3 1 0 0 0 1 5 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008488 > ALDRICH > 108383 > FLUKA > 87670 > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.0810 -3.4187 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6656 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 -3.4187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9622 -3.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 -2.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 -2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 -2.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 -3.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009227 > ALDRICH > 142778 > FLUKA > 40252 > - > - > 16257316 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.0810 -3.4187 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6656 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 -3.4187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9622 -3.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 -2.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 -2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 -2.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 -3.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009227 > ALDRICH > 394971 > FLUKA > 40252 > - > - > 16257316 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0000 0.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 0.8650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 2.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -2.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008482 > ALDRICH > 394963 > - > - > - > - > 16257316 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.6494 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -1.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 1.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -0.6213 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000214 > ALDRICH > 123986 > FLUKA > 16061 > - > - > 16257316 $$$$