18 19 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8207 0.0000 Br 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 7 6 2 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 1 1 0 0 0 7 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 6 1 0 0 0 3 16 2 0 0 0 5 17 2 0 0 0 4 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020687 > ALDRICH > 680443 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 3.8341 -6.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -7.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -7.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -7.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -6.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -6.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -6.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3990 -6.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 -6.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8279 -6.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8279 -5.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 -4.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3990 -5.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -5.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -8.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -7.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -8.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 6 16 1 0 0 0 0 4 17 1 0 0 0 0 2 19 1 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 G 17 4 OMe G 19 2 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 17 18 M SBL 1 1 15 M SMT 1 OMe M SBV 1 15 -0.7100 0.4000 M SAL 2 2 19 20 M SBL 2 1 16 M SMT 2 OMe M SBV 2 16 0.7100 0.4000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00218596 > ALDRICH > 630624 > - > - > - > - > 16350759 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 6.1928 -6.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 -5.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 -6.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -6.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -6.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -6.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -7.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -7.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -7.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 -7.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6193 -7.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -7.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -6.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6193 -6.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -5.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6057 -4.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 -7.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7579 -8.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -7.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -8.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -5.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7503 -4.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 14 15 1 0 0 0 0 12 17 1 0 0 0 0 7 19 1 0 0 0 0 5 21 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 17 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 19 20 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 21 22 1 0 0 0 0 G 19 7 OMe G 15 14 OMe G 17 12 OMe G 21 5 OMe M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 2 19 20 M SBL 1 1 11 M SMT 1 OMe M SBV 1 11 0.7200 0.4100 M SAL 2 2 15 16 M SBL 2 1 9 M SMT 2 OMe M SBV 2 9 0.0000 -0.8200 M SAL 3 2 17 18 M SBL 3 1 10 M SMT 3 OMe M SBV 3 10 -0.7100 0.4100 M SAL 4 2 21 22 M SBL 4 1 12 M SMT 4 OMe M SBV 4 12 0.0100 -0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128892 > ALDRICH > 594105 > - > - > - > - > 16350759 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 9 2 0 0 0 1 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 11 16 2 0 0 0 5 17 1 0 0 0 18 19 1 0 0 0 9 18 1 0 0 0 20 21 1 0 0 0 7 20 1 0 0 0 22 23 1 0 0 0 14 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 20 M SMT 1 OCH3 M SBV 1 20 -5.6019 2.4922 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 20 21 M SBL 2 1 22 M SMT 2 ^OCH3 M SBV 2 22 -7.0309 2.4922 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 22 23 M SBL 3 1 24 M SMT 3 OCH3 M SBV 3 24 -5.6019 2.4922 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017174 > ALDRICH > 558508 > - > - > - > - > 16350759 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 6 7 2 0 3 8 2 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 5 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 4 1 0 11 17 1 0 10 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045379 > ALDRICH > 376892 > - > - > - > - > 16350759 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 9 2 0 0 0 1 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 11 16 2 0 0 0 14 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016345 > ALDRICH > 558311 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 1 V2000 -0.0169 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 1.3284 0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3369 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0254 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 2.6653 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 1.3284 2.0730 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6653 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3369 2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 1.2946 -2.5426 0.0000 C 0 0 0 0 0 0 0 0 0 2.6484 -1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 2.6568 2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6653 -1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9980 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9683 -2.5595 0.0000 O 0 0 0 0 0 0 0 0 0 3.9980 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9980 -2.5215 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3306 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 5.3222 -1.7938 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3306 -1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 5.3306 -0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 2 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 7 13 2 0 0 0 10 14 1 0 0 0 11 15 1 0 0 0 12 16 2 0 0 0 13 17 1 0 0 0 14 18 1 0 0 0 16 19 1 0 0 0 18 20 1 0 0 0 9 10 1 0 0 0 17 19 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701620 > ALDRICH > 571296 > - > - > - > - > 16350759 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.3583 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 11 1 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 15 1 0 0 0 0 21 13 1 0 0 0 0 22 14 2 0 0 0 0 23 21 2 0 0 0 0 6 9 2 0 0 0 0 22 23 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701621 > ALDRICH > 571318 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.0177 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 2 0 0 0 1 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 1 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 2 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009856 > ALDRICH > 250341 > - > - > - > - > 16350759 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 -6.4129 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4129 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008997 > ALDRICH > 298638 > - > - > - > - > 16350759 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 9 2 0 0 0 1 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 11 16 2 0 0 0 9 18 1 0 0 0 14 17 1 0 0 0 19 20 1 0 0 0 7 19 1 0 0 0 8 21 1 0 0 0 21 22 1 0 0 0 5 24 1 0 0 0 23 24 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 21 M SMT 1 ^OCH3 M SBV 1 21 -6.8985 2.6741 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 21 22 M SBL 2 1 22 M SMT 2 OCH3 M SBV 2 22 -6.5400 2.8811 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 23 24 M SBL 3 1 24 M SMT 3 CH3^O M SBV 3 24 -5.8267 3.7053 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093923 > ALDRICH > 534137 > - > - > - > - > 16350759 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 2.8147 -4.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -4.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -5.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -5.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -5.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -4.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -4.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 -3.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 -4.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -4.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1049 -4.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8234 -4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5368 -4.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -4.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 -3.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -6.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 -7.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 4 17 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 17 18 1 0 0 0 0 G 9 7 CH2(CH2)4CH3 G 15 2 OCH3 G 17 4 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 6 9 10 11 12 13 14 M SBL 1 1 17 M SMT 1 CH2(CH2)4CH3 M SBV 1 17 -0.7100 0.4000 M SAL 2 2 15 16 M SBL 2 1 1 M SMT 2 OCH3 M SBV 2 1 0.7400 -0.4000 M SAL 3 2 17 18 M SBL 3 1 2 M SMT 3 OCH3 M SBV 3 2 0.0000 0.8300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03790005 > ALDRICH > 575534 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 5.3243 -5.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -4.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0447 -6.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -6.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -5.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -6.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -6.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -6.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0447 -6.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -7.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4736 -6.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4736 -6.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -5.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 -4.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 -5.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1921 -7.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9041 -7.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 -5.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 -4.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 14 15 1 0 0 0 0 12 17 1 0 0 0 0 5 20 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 19 20 1 0 0 0 0 G 15 14 OCH3 G 17 12 OCH3 G 20 5 CH3O M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 15 16 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 0.0000 -0.8200 M SAL 2 2 17 18 M SBL 2 1 7 M SMT 2 OCH3 M SBV 2 7 -0.7200 0.4200 M SAL 3 2 19 20 M SBL 3 1 8 M SMT 3 CH3O M SBV 3 8 0.2500 -0.8900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01098829 > ALDRICH > 594210 > - > - > - > - > 16350759 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 -1.0876 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 2.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -1.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 -1.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 7 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 7 1 0 0 0 0 10 19 1 0 0 0 0 2 1 1 0 0 0 0 12 20 1 0 0 0 0 3 2 2 0 0 0 0 20 21 1 0 0 0 0 4 3 1 0 0 0 0 17 22 1 0 0 0 0 5 4 1 0 0 0 0 22 23 1 0 0 0 0 6 5 2 0 0 0 0 15 24 1 0 0 0 0 7 6 1 0 0 0 0 24 25 1 0 0 0 0 4 8 2 0 0 0 0 19 26 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03415353 > ALDRICH > 656852 > - > - > - > - > 16350759 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 5.4411 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0392 -4.0583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 7 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016343 > ALDRICH > 558303 > - > - > - > - > 16350759 $$$$ 27 30 0 0 0 0 0 0 0 0 1 V2000 -0.2467 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7911 0.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 2 2 0 0 0 4 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 4 1 0 0 0 3 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 3 1 0 0 0 21 5 1 0 0 0 5 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 21 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004762 > ALDRICH > 216690 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 6.3727 -3.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 -2.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -3.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 -3.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 -3.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 -4.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -3.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8924 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4120 -3.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4120 -3.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 -4.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 -3.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 -3.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -3.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 7 17 1 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 G 17 7 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 17 M SMT 1 OCH3 M SBV 1 17 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008407 > ALDRICH > 157465 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 0.4111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 2 0 0 0 3 5 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 6 11 2 0 0 0 3 6 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 12 17 2 0 0 0 15 18 1 0 0 0 1 12 1 0 0 0 17 19 1 0 0 0 14 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209561 > ALDRICH > 417416 > - > - > - > - > 16350759 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 -6.4129 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4129 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008997 > ALDRICH > 318388 > - > - > - > - > 16350759 $$$$ 22 25 0 0 0 0 0 0 0 0 1 V2000 -1.1579 1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 2.1297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 1 1 0 9 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 7 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003784 > ALDRICH > D209007 > - > - > - > - > 16350759 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 3.7689 -3.6146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7689 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -4.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 -3.6146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2885 -3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 -3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 -3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -3.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3670 -3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3670 -2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 -2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 7 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192105 > ALDRICH > 424714 > - > - > - > - > 16350759 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 3 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 6 1 0 12 13 2 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006831 > ALDRICH > 460745 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 1 2 0 0 0 2 11 2 0 0 0 4 12 2 0 0 0 5 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 5 2 0 0 0 7 18 1 0 0 0 10 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209562 > ALDRICH > 417386 > - > - > - > - > 16350759 $$$$ 20 23 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 1 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 6 19 2 0 3 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003701 > ALDRICH > 198773 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 1 2 0 0 0 2 11 2 0 0 0 4 12 2 0 0 0 5 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 5 2 0 0 0 7 18 1 0 0 0 10 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209552 > ALDRICH > 417378 > - > - > - > - > 16350759 $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 0.3584 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 1 10 1 0 0 0 7 11 2 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 14 9 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 16 2 0 0 0 13 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004777 > ALDRICH > 215341 > - > - > - > - > 16350759 $$$$ 25 25 0 0 0 0 0 0 0 0 1 V2000 -0.1885 2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 3.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 M SAL 1 2 24 25 M SBL 1 1 9 M SMT 1 CH2(CH2)15CH3 M SBV 1 9 -4.0690 -0.0172 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010700 > ALDRICH > 318418 > - > - > - > - > 16350759 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 7 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 7 1 0 0 0 16 19 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075159 > ALDRICH > 339385 > - > - > - > - > 16350759 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -3.5724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 8 2 0 0 0 15 13 1 0 0 0 16 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 16 2 0 0 0 15 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014086 > ALDRICH > 392057 > - > - > - > - > 16350759 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 -3.5724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 8 2 0 0 0 15 13 1 0 0 0 16 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 16 2 0 0 0 15 22 2 0 0 0 2 23 1 0 0 0 19 24 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239360 > ALDRICH > 440930 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 2 0 0 0 3 5 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 6 11 2 0 0 0 3 6 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 12 17 2 0 0 0 1 12 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043495 > ALDRICH > 417394 > - > - > - > - > 16350759 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -0.9005 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 2.7249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 9 10 11 12 13 14 15 16 17 18 19 20 21 M SBL 1 1 9 M SMT 1 CH2(CH2)11CH3 M SBV 1 9 -5.4929 0.5994 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008985 > ALDRICH > 298611 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -2.4994 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 10 1 0 0 0 11 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015025 > ALDRICH > 195766 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.1415 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 4 8 2 0 1 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 1 13 1 0 7 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 7 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004790 > ALDRICH > 246425 > - > - > - > - > 16350759 $$$$ 22 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 5 2 0 0 0 0 11 4 2 0 0 0 0 12 3 2 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 10 1 0 0 0 0 18 9 1 0 0 0 0 19 20 1 0 0 0 0 20 15 2 0 0 0 0 21 18 2 0 0 0 0 22 17 2 0 0 0 0 10 9 1 0 0 0 0 4 7 1 0 0 0 0 22 21 1 0 0 0 0 16 19 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192048 > ALDRICH > 409715 > - > - > - > - > 16350759 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -1.0128 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 0.5801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -1.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 1.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 1.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 1.8179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2416 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 -0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 6 7 1 0 4 7 1 0 3 8 1 0 4 9 2 0 3 10 2 0 5 11 1 0 12 15 1 0 11 13 2 0 11 14 1 0 14 15 2 0 13 16 1 0 17 20 1 0 6 18 1 0 6 19 1 0 12 20 1 0 6 8 1 0 12 16 2 0 2 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 22 23 24 M SBL 1 1 23 M SMT 1 i-Pr M SBV 1 23 -0.7199 -0.3971 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01075006 > ALDRICH > 17250 > - > - > - > - > 16350759 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.8562 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 -0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 1.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00156767 > ALDRICH > 510815 > - > - > - > - > 16350759 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -3.9296 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 7 14 2 0 0 0 15 11 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 17 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017508 > ALDRICH > 544426 > - > - > - > - > 16350759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 7 8 2 0 7 9 1 0 2 10 1 0 5 11 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01098830 > ALDRICH > 663719 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -3.5662 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 13 2 0 11 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051401 > ALDRICH > 362069 > - > - > - > - > 16350759 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 6 15 2 0 3 16 2 0 14 17 1 0 13 18 1 0 12 19 1 0 11 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009932 > ALDRICH > 255203 > - > - > - > - > 16350759 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 3.4756 -5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -6.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1901 -6.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -6.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1901 -4.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -6.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -6.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -4.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -6.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -4.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -6.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -7.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -7.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -7.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -6.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -6.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -8.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1864 -7.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -4.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 -5.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1917 -4.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9042 -5.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 9 21 1 0 0 0 0 22 23 1 0 0 0 0 1 2 2 0 0 0 0 23 24 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006829 > ALDRICH > F505 > FLUKA > 46340 > - > - > 16350759 $$$$ 30 36 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 11 2 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 7 2 0 0 0 0 18 9 2 0 0 0 0 19 12 1 0 0 0 0 20 11 1 0 0 0 0 21 10 1 0 0 0 0 22 15 1 0 0 0 0 23 14 1 0 0 0 0 24 13 1 0 0 0 0 25 20 2 0 0 0 0 26 21 2 0 0 0 0 27 19 2 0 0 0 0 28 25 1 0 0 0 0 29 24 2 0 0 0 0 30 22 2 0 0 0 0 15 10 2 0 0 0 0 9 14 1 0 0 0 0 3 5 2 0 0 0 0 30 26 1 0 0 0 0 13 12 2 0 0 0 0 23 28 2 0 0 0 0 29 27 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02100816 > ALDRICH > 515248 > - > - > - > - > 16350759 $$$$ 44 47 0 0 1 0 0 0 0 0 1 V2000 4.3000 -6.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -6.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -6.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -4.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -5.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 -4.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -5.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -4.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0891 -5.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -2.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 -3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 -2.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 -5.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7984 -6.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5139 -5.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5112 -5.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7970 -4.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -6.3699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1330 -6.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -6.7328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5054 -7.5310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2919 -7.7465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8796 -7.1638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9036 -5.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -4.6538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2225 -3.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 -3.3942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7926 -3.7850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7687 -4.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4740 -5.0493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0422 -5.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 -2.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -3.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -5.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 -8.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -7.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -8.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -6.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 12 1 0 0 0 0 9 4 1 0 0 0 0 19 22 1 0 0 0 0 10 9 1 0 0 0 0 23 24 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 1 2 1 0 0 0 0 5 13 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 11 14 1 0 0 0 0 4 15 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 1 3 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 5 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 12 17 2 0 0 0 0 34 36 1 1 0 0 0 5 6 1 0 0 0 0 32 37 1 1 0 0 0 17 18 1 0 0 0 0 37 38 1 0 0 0 0 6 7 2 0 0 0 0 33 39 1 6 0 0 0 18 19 2 0 0 0 0 35 40 1 6 0 0 0 23 40 1 1 0 0 0 7 8 1 0 0 0 0 26 41 1 1 0 0 0 19 20 1 0 0 0 0 28 42 1 6 0 0 0 8 9 2 0 0 0 0 27 43 1 6 0 0 0 20 21 2 0 0 0 0 25 44 1 6 0 0 0 7 29 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149445 > ALDRICH > 222496 > - > - > - > - > 16350759 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.8250 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 7 12 1 0 12 13 2 0 13 14 1 0 14 2 2 0 4 15 1 0 15 16 2 0 15 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001176 > ALDRICH > A19601 > - > - > - > - > 16350759 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.8250 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 3 1 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 1 1 0 0 0 15 8 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001169 > ALDRICH > A19407 > - > - > - > - > 16350759 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.1105 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 7 12 1 0 12 13 2 0 13 14 1 0 14 2 2 0 15 14 1 0 16 15 1 0 15 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001171 > ALDRICH > A19202 > - > - > - > - > 16350759 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -2.5547 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 1.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 7 2 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 11 18 1 0 9 19 1 0 10 20 2 0 M STY 1 1 GEN M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 5 16 17 18 19 20 M SDI 1 4 -2.8714 -2.0303 -2.8714 2.0518 M SDI 1 4 2.7145 2.0518 2.7145 -2.0303 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001408 > ALDRICH > 278734 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 0.1625 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5500 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 8 1 0 0 0 0 16 10 1 0 0 0 0 17 10 2 0 0 0 0 18 17 1 0 0 0 0 19 16 2 0 0 0 0 20 19 1 0 0 0 0 6 7 2 0 0 0 0 20 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861910 > ALDRICH > 553050 > - > - > - > - > 16350759 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.8566 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 7 10 2 0 0 0 4 11 1 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002221 > ALDRICH > 102288 > - > - > - > - > 16350759 $$$$ 20 23 0 0 0 0 0 0 0 0 1 V2000 0.7864 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -0.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 -0.8681 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 4 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 7 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 8 16 2 0 17 5 1 0 18 17 1 0 19 18 1 0 17 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191839 > ALDRICH > 394408 > - > - > - > - > 16350759 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 9 2 0 0 0 1 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 11 16 2 0 0 0 7 17 1 0 0 0 18 19 1 0 0 0 14 18 1 0 0 0 20 21 1 0 0 0 13 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 20 M SMT 1 ^OCH3 M SBV 1 20 -7.9362 4.5217 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 20 21 M SBL 2 1 22 M SMT 2 ^OCH3 M SBV 2 22 -7.9362 5.3467 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01901414 > ALDRICH > 524239 > - > - > - > - > 16350759 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -2.6786 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 -1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -1.7506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -1.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 0.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 1.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 1.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 4 15 1 0 0 0 8 16 2 0 0 0 7 17 2 0 0 0 13 18 1 0 0 0 18 19 1 0 0 0 12 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 19 M SMT 1 OCH3 M SBV 1 19 -6.8933 5.0606 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 20 21 M SBL 2 1 21 M SMT 2 OCH3 M SBV 2 21 -6.8933 5.4717 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037469 > ALDRICH > 542229 > - > - > - > - > 16350759 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 -0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -1.6865 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -1.6865 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 8 1 0 3 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 4 1 0 6 17 1 1 5 18 1 6 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010363 > ALDRICH > 283274 > - > - > - > - > 16350759 $$$$ 20 23 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 12 1 0 15 19 2 0 18 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009941 > ALDRICH > 249734 > - > - > - > - > 16350759 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 -2.4994 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 0.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 1.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 8 11 1 0 0 0 6 12 1 0 0 0 2 13 1 0 0 0 11 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 11 1 0 0 0 10 19 2 0 0 0 16 20 1 0 0 0 17 21 1 0 0 0 9 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 23 24 25 M SMT 1 • xH2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03847906 > ALDRICH > 337951 > - > - > - > - > 16350759 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 1 10 1 0 1 11 2 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 5 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00018310 > ALDRICH > 460850 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 1 2 0 0 0 3 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 3 2 0 0 0 2 14 2 0 0 0 6 15 1 0 0 0 16 11 1 0 0 0 17 16 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00617163 > ALDRICH > 550507 > - > - > - > - > 16350759 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.7648 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 0.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -2.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 1.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 1 0 7 11 2 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037722 > ALDRICH > 445924 > - > - > - > - > 16350759 $$$$ 19 22 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003598 > ALDRICH > 188166 > - > - > - > - > 16350759 $$$$ 38 42 0 0 0 0 0 0 0 0 1 V2000 6.2571 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7767 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7767 -1.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3356 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3356 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8552 -3.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3748 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8944 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4140 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4140 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8944 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3748 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9337 -2.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 -4.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 -2.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -3.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 15 16 1 0 0 0 0 19 22 1 0 0 0 0 12 15 1 0 0 0 0 7 9 1 0 0 0 0 1 7 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 31 32 1 0 0 0 0 35 38 1 0 0 0 0 28 31 1 0 0 0 0 23 25 1 0 0 0 0 4 23 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274293 > ALDRICH > 454176 > - > - > - > - > 16350759 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.3020 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -1.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 1 1 0 14 11 1 0 15 14 1 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001124 > ALDRICH > A16203 > - > - > - > - > 16350759 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 2 1 0 4 13 1 0 5 14 2 0 6 15 1 0 11 16 1 0 10 17 2 0 9 18 1 0 16 19 1 0 13 20 1 0 15 21 1 0 18 22 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019447 > ALDRICH > 361895 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 5.1054 -3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 -2.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 -3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1838 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1838 -3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7035 -4.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 G 17 14 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 17 M SMT 1 OCH3 M SBV 1 17 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017179 > ALDRICH > 157589 > - > - > - > - > 16350759 $$$$ 20 23 0 0 0 0 0 0 0 0 1 V2000 0.6741 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 0.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -2.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 14 1 0 0 0 0 10 19 2 0 0 0 0 7 20 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003596 > ALDRICH > 222216 > - > - > - > - > 16350759 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 6 15 1 0 14 16 1 0 10 17 2 0 12 18 1 0 7 19 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001208 > SIGMA > 229075 > - > - > - > - > 16350759 $$$$ 21 25 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 6 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003601 > ALDRICH > 180610 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 9 2 0 0 0 1 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 11 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 14 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 20 M SMT 1 NO2 M SBV 1 20 -4.5591 2.4335 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007382 > ALDRICH > 157481 > - > - > - > - > 16350759 $$$$ 44 47 0 0 1 0 0 0 0 0 1 V2000 5.8926 -6.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 -7.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -7.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3216 -7.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3216 -6.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -5.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0360 -7.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0360 -8.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -8.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 -5.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 -8.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8723 -5.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7480 -7.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5730 -7.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9841 -6.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8091 -6.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2216 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8091 -4.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9841 -4.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5716 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2216 -4.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0466 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5730 -4.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -5.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8921 -4.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -3.7605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1695 -3.3469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4524 -3.7651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4543 -4.5968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6017 -3.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -2.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 -2.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -3.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -5.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 -2.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0234 -2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7317 -2.0987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7281 -1.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0098 -0.8656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2952 -1.2831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4401 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4486 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 -0.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0046 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 22 21 1 0 0 0 0 19 23 1 0 0 0 0 24 10 1 1 0 0 0 24 25 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 6 1 1 0 0 0 0 26 30 1 1 0 0 0 4 7 1 0 0 0 0 30 31 1 0 0 0 0 7 8 2 0 0 0 0 27 32 1 6 0 0 0 3 9 1 0 0 0 0 28 33 1 1 0 0 0 1 10 1 0 0 0 0 29 34 1 6 0 0 0 9 11 1 0 0 0 0 35 31 1 1 0 0 0 35 36 1 0 0 0 0 12 5 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 16 17 1 0 0 0 0 38 41 1 1 0 0 0 17 18 2 0 0 0 0 37 42 1 6 0 0 0 18 19 1 0 0 0 0 40 43 1 6 0 0 0 19 20 2 0 0 0 0 39 44 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010438 > ALDRICH > H5006 > - > - > - > - > 16350759 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 2 0 6 8 1 0 6 9 1 0 4 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 14 17 1 0 17 18 1 0 17 19 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075619 > ALDRICH > 862169 > - > - > - > - > 16350759 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004107 > ALDRICH > 190608 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.6774 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6774 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 7 10 2 0 0 0 8 11 2 0 0 0 9 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 9 1 0 0 0 3 17 1 0 0 0 17 18 1 0 0 0 15 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 18 M SMT 1 OCH3 M SBV 1 18 -7.3033 4.1601 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 19 20 M SBL 2 1 20 M SMT 2 OCH3 M SBV 2 20 -6.5913 4.9822 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038221 > ALDRICH > 381802 > - > - > - > - > 16350759 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 15 16 2 0 15 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001259 > ALDRICH > A12607 > - > - > - > - > 16350759 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 -0.4369 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 1.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.0837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5619 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 -1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 -1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 15 12 1 0 0 0 2 16 1 0 0 0 16 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274292 > ALDRICH > 454168 > - > - > - > - > 16350759 $$$$ 34 34 0 0 0 0 0 0 0 0 1 V2000 9.7667 -4.8125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -4.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -4.6542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -4.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 -5.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 -6.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 -6.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2618 -6.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2618 -5.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 -4.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 -6.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6907 -6.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6907 -5.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4052 -6.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1197 -6.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1197 -5.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4052 -4.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8316 -6.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5461 -6.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2606 -6.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 -7.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -6.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 -6.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -6.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -6.2023 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2605 -6.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -6.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -5.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -4.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9751 -6.2009 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.6895 -6.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4040 -6.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9751 -5.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6895 -4.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 13 1 0 0 0 0 9 13 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 2 0 0 0 0 22 6 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 30 20 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134071 > ALDRICH > 220957 > - > - > - > - > 16350759 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 4 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 5 1 0 11 12 2 0 9 13 1 0 6 14 1 0 7 15 1 0 13 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017459 > ALDRICH > 465119 > FLUKA > 11712 > - > - > 16350759 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 5 1 0 1 5 1 0 11 14 1 0 14 15 1 0 14 16 1 0 3 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001154 > ALDRICH > 299901 > - > - > - > - > 16350759 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.3333 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -0.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6625 -2.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 5 2 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 15 2 0 0 0 0 6 3 1 0 0 0 0 9 12 2 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799564 > ALDRICH > 459151 > - > - > - > - > 16350759 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.5724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 1 2 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 11 2 0 6 22 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004792 > ALDRICH > 229067 > - > - > - > - > 16350759 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 7 16 2 0 0 0 15 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016449 > ALDRICH > 513067 > - > - > - > - > 16350759 $$$$ 19 22 0 0 0 0 0 0 0 0 1 V2000 -2.5707 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 1.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 7 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 8 1 0 17 16 1 0 18 17 1 0 17 19 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021663 > ALDRICH > 391425 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 10 2 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 3 18 1 0 0 0 4 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 20 M SMT 1 OCH3 M SBV 1 20 -6.9082 4.6421 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010753 > ALDRICH > 298832 > - > - > - > - > 16350759 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 4.1472 -5.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -6.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -7.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -6.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -5.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -6.4016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1762 -5.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 -4.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 -7.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 -8.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -7.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6403 -5.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6533 -6.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6124 -7.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5585 -6.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5454 -5.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5864 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -6.4141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6113 -5.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3213 -4.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6113 -7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 -8.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -5.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 7 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 10 1 0 0 0 0 10 7 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 8 9 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 14 22 1 0 0 0 0 22 19 1 0 0 0 0 19 20 1 0 0 0 0 20 13 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 19 24 1 0 0 0 0 7 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003781 > ALDRICH > H17309 > - > - > - > - > 16350759 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.2989 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 3.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 3.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8492 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8492 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003085 > ALDRICH > D33454 > FLUKA > 33570 > - > - > 16350759 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 3.2986 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 1.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 0.7145 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 10 7 2 0 0 0 11 10 1 0 0 0 7 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 11 2 0 0 0 15 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 18 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209630 > ALDRICH > 529095 > - > - > - > - > 16350759 $$$$ 24 28 0 0 0 0 0 0 0 0 1 V2000 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 14 23 2 0 11 24 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003709 > ALDRICH > 246883 > - > - > - > - > 16350759 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.2565 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 2.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 9 10 11 12 13 14 15 16 17 18 19 M SBL 1 1 9 M SMT 1 CH2(CH2)9CH3 M SBV 1 9 -6.2049 0.9077 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008967 > ALDRICH > 252719 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -3.9234 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 13 2 0 14 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 12 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004761 > ALDRICH > D32806 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 7 12 2 0 9 13 1 0 14 8 1 0 15 14 1 0 16 15 2 0 17 16 1 0 16 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001679 > ALDRICH > 142905 > - > - > - > - > 16350759 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 2 2 0 0 0 0 10 3 2 0 0 0 0 11 8 2 0 0 0 0 12 11 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 15 16 1 0 0 0 0 16 11 1 0 0 0 0 17 18 1 0 0 0 0 18 13 2 0 0 0 0 12 7 2 0 0 0 0 3 6 1 0 0 0 0 14 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216612 > ALDRICH > 434256 > FLUKA > 25101 > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 5.3576 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -3.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 -2.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -3.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -2.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -3.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 -3.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -4.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -3.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 -3.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -3.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 -4.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -3.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -3.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -3.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 -2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 1 2 1 0 0 0 0 5 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003082 > ALDRICH > 136123 > - > - > - > - > 16350759 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 -2.8591 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -0.9037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 8 18 2 0 0 0 10 19 1 0 0 0 3 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 21 M SMT 1 OCH3 M SBV 1 21 -6.2389 2.7067 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191777 > ALDRICH > 392316 > - > - > - > - > 16350759 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0101 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 1.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8262 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 5 2 0 2 6 1 0 3 7 2 0 3 8 1 0 5 9 1 0 6 10 2 0 7 11 1 0 8 12 2 0 10 13 1 0 12 14 1 0 13 15 1 0 14 16 1 0 11 14 2 0 9 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017214 > ALDRICH > 225274 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 1 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 1 1 0 0 0 13 5 1 0 0 0 14 13 1 0 0 0 15 10 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 13 18 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017248 > ALDRICH > 225258 > - > - > - > - > 16350759 $$$$ 26 29 0 0 0 0 0 0 0 0 1 V2000 -0.1708 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 2.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 1.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 8 1 0 0 0 0 12 10 2 0 0 0 0 13 5 2 0 0 0 0 14 6 2 0 0 0 0 15 8 2 0 0 0 0 16 7 2 0 0 0 0 17 4 1 0 0 0 0 18 3 1 0 0 0 0 19 9 2 0 0 0 0 20 10 1 0 0 0 0 21 11 2 0 0 0 0 22 12 1 0 0 0 0 23 26 1 0 0 0 0 24 19 1 0 0 0 0 25 21 1 0 0 0 0 26 20 2 0 0 0 0 11 9 1 0 0 0 0 7 12 1 0 0 0 0 24 25 2 0 0 0 0 22 23 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191788 > ALDRICH > 405078 > - > - > - > - > 16350759 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -0.2995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 1.1245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 1.1259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -0.2981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 1 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 13 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 16 M SMT 1 ^CF3 M SBV 1 16 -8.2842 3.5234 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 19 20 21 22 M SBL 2 1 20 M SMT 2 CF3 M SBV 2 20 -6.8602 3.5234 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000390 > ALDRICH > 272043 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 0.3239 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -0.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 1.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 -1.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -0.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 0.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4761 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 7 9 2 0 0 0 0 18 19 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010752 > ALDRICH > 298840 > - > - > - > - > 16350759 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 6 15 2 0 3 16 2 0 17 9 1 0 18 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001236 > ALDRICH > 226521 > FLUKA > 55614 > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 3 10 2 0 0 0 1 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 1 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 7 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 ^OCH3 M SBV 1 17 -6.1033 3.5729 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 18 19 M SBL 2 1 19 M SMT 2 OCH3 M SBV 2 19 -5.3888 2.7507 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008406 > ALDRICH > D5608 > - > - > - > - > 16350759 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 2 0 7 12 2 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 15 18 1 0 13 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001221 > ALDRICH > 246697 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 1 2 0 0 0 2 11 2 0 0 0 4 12 2 0 0 0 5 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 5 2 0 0 0 7 18 1 0 0 0 10 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209591 > ALDRICH > 417408 > - > - > - > - > 16350759 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -3.0322 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 1.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 7 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 2 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 19 M SMT 1 OCH3 M SBV 1 19 -6.9094 2.7939 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 20 21 M SBL 2 1 21 M SMT 2 ^OCH3 M SBV 2 21 -7.9799 2.9994 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025817 > ALDRICH > 480495 > - > - > - > - > 16350759 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.5853 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 2 0 9 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003782 > ALDRICH > P26406 > - > - > - > - > 16350759 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -3.3601 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 3.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9105 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9105 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0469 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009582 > ALDRICH > 232009 > - > - > - > - > 16350759 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -3.3601 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 3.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9105 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9105 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0469 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009582 > ALDRICH > 311286 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.3583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 16 12 2 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 8 10 2 0 0 0 0 16 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039906 > ALDRICH > 571288 > - > - > - > - > 16350759 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 4 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 2 0 0 0 0 15 8 2 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 10 11 2 0 0 0 0 6 8 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00156727 > ALDRICH > 566780 > - > - > - > - > 16350759 $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 -2.6358 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -1.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 0.2635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 1.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 1.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 1.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 -1.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -1.1547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 8 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 14 19 1 0 0 0 11 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 20 25 1 0 0 0 3 26 1 0 0 0 26 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 14 15 16 17 18 19 M SBL 1 1 14 M SMT 1 Ph M SBV 1 14 -4.8926 5.2729 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 20 21 22 23 24 25 M SBL 2 1 21 M SMT 2 Ph M SBV 2 21 -5.7149 5.2736 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 26 27 M SBL 3 1 28 M SMT 3 OCH3 M SBV 3 28 -6.0157 4.8618 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191983 > ALDRICH > 392324 > - > - > - > - > 16350759 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 5 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008759 > ALDRICH > D204404 > FLUKA > 42685 > - > - > 16350759 $$$$ 21 25 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 3 1 0 6 14 1 0 14 15 1 0 15 16 1 0 16 7 1 0 8 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 9 1 0 20 21 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003604 > ALDRICH > 190330 > - > - > - > - > 16350759 $$$$ 18 21 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 1.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 1.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 15 16 1 0 10 16 1 0 6 15 1 0 16 17 2 0 15 18 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013265 > ALDRICH > 327972 > - > - > - > - > 16350759 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 2.8492 3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 4.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -2.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 2.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 4 5 6 7 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 3 M SMT 1 CH3(CH2)12CH^2 M SBV 1 3 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042873 > ALDRICH > 374180 > FLUKA > 69250 > - > - > 16350759 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 3.8316 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 -7.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -7.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -6.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -7.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -7.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1184 -7.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1184 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -6.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -5.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -5.0539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6833 -4.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 -4.8333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 -5.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 2 3 1 0 0 0 0 17 19 1 0 0 0 0 3 4 2 0 0 0 0 17 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001258 > ALDRICH > 218014 > - > - > - > - > 16350759 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004795 > ALDRICH > D204609 > FLUKA > 33790 > - > - > 16350759 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 2 0 7 16 2 0 13 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001235 > ALDRICH > 65800 > - > - > - > - > 16350759 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 4.5592 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -1.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016441 > ALDRICH > 100633 > FLUKA > 56165 > - > - > 16350759 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 5.6996 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 18 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SBL 1 1 3 M SMT 1 CH3(CH2)13CH^2 M SBV 1 3 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026615 > ALDRICH > 51592 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 4.9800 -6.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -6.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 -6.4938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1305 -6.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8460 -6.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5656 -6.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8460 -5.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 -7.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -5.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -6.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -6.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 2 14 2 0 0 0 0 1 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 1 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053705 > ALDRICH > 564001 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 1.3967 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -1.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 1.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 -1.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 1 6 1 0 5 7 1 0 6 8 2 0 6 9 1 0 3 10 1 0 2 11 1 0 12 14 1 0 13 17 1 0 9 14 1 0 7 15 1 0 16 18 1 0 17 19 2 0 12 18 2 0 12 19 1 0 13 20 1 0 4 7 2 0 13 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002288 > FLUKA > 79310 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 5.6027 -6.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -6.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 -6.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0293 -6.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -5.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0065 -7.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7397 -6.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 -6.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 -6.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4532 -6.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 -5.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -6.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -7.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1636 -6.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4732 -5.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -7.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1894 -5.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -5.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -7.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 2 19 1 0 0 0 0 1 2 2 0 0 0 0 1 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003083 > ALDRICH > D33209 > FLUKA > 33560 > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 5.3576 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -3.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 -2.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -3.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -2.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -3.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 -3.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -4.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -3.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 -3.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -3.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 -4.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -3.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -3.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -3.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 -2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 1 2 1 0 0 0 0 5 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003082 > ALDRICH > 11970 > - > - > - > - > 16350759 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 1 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003587 > ALDRICH > D104981 > FLUKA > 33540 > - > - > 16350759 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 1 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003588 > ALDRICH > D31737 > FLUKA > 33536 > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.7834 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 0.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 -0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 10 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009242 > FLUKA > 12512 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.1415 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 4 8 2 0 1 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 1 13 1 0 7 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 7 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004790 > ALDRICH > 43143 > - > - > - > - > 16350759 $$$$ 18 21 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 2 0 7 16 2 0 16 17 1 0 17 18 2 0 18 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003585 > ALDRICH > B2608 > FLUKA > 09313 > - > - > 16350759 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 4 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 12 16 1 0 5 17 1 0 1 18 1 0 10 19 2 0 7 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001207 > FLUKA > 45170 > - > - > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 2.6143 -3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -3.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -3.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 -2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 -3.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7597 -1.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1357 -1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 -1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 -3.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -3.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 8 18 1 0 0 0 0 3 4 2 0 0 0 0 18 19 1 0 0 0 0 G 16 8 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 14 M SDI 1 4 5.8500 -3.5600 6.0600 -3.2000 M SMT 1 OCH3 M SBV 1 14 -0.7200 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008475 > FLUKA > 38781 > - > - > - > - > 16350759 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.8819 2.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 3.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 1 19 M SBL 1 1 3 M SMT 1 CH2(CH2)14CH3 M SBV 1 3 1.6138 0.9127 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216735 > ALDRICH > 74733 > - > - > - > - > 16350759 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.2989 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8013 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6649 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8013 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8012 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6649 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053712 > ALDRICH > 76535 > - > - > - > - > 16350759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.7008 -6.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 -6.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -7.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -5.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -6.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -6.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -8.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -4.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 -7.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -5.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 -7.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1156 -5.2358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 1 2 0 0 0 0 1 3 1 0 0 0 0 9 11 3 0 0 0 0 2 4 1 0 0 0 0 10 12 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001790 > FLUKA > 36611 > - > - > - > - > 16350759 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.9520 1.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 -1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001266 > ALDRICH > C111201 > FLUKA > 29670 > - > - > 16350759 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 6.2003 -6.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 -5.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -5.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2003 -6.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -6.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 -5.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 -4.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 -6.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -5.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6304 -6.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9160 -7.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -6.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -5.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 -7.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 -7.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3471 -8.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3509 -7.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6286 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 -4.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 5 10 2 0 0 0 0 12 14 2 0 0 0 0 10 17 1 0 0 0 0 3 19 1 0 0 0 0 1 2 1 0 0 0 0 3 1 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 16 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 18 19 1 0 0 0 0 G 17 10 H3CO G 19 3 H3CO M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 16 17 M SBL 1 1 11 M SDI 1 4 8.0000 -7.2900 8.2100 -6.9400 M SMT 1 H3CO M SBV 1 11 -0.7300 0.4200 M SAL 2 2 18 19 M SBL 2 1 12 M SDI 2 4 7.1100 -5.0400 6.7000 -5.0400 M SMT 2 H3CO M SBV 2 12 0.0000 -0.8200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00137850 > ALDRICH > 542113 > FLUKA > 38759 > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.1415 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 2 0 1 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 1 13 1 0 7 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 7 18 1 0 2 19 2 0 6 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042664 > ALDRICH > 43146 > - > - > - > - > 16350759 $$$$ 30 34 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 2 7 1 0 4 8 1 0 3 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 7 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 7 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 8 1 0 9 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 9 1 0 1 30 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001407 > ALDRICH > T25801 > FLUKA > 88030 > - > - > 16350759 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -1.4282 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8262 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9692 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 3 4 2 0 4 9 1 0 1 5 2 0 2 6 2 0 7 8 2 0 8 14 1 0 9 13 1 0 5 10 1 4 6 11 1 4 10 12 1 0 1 13 1 0 11 14 1 0 3 15 1 0 3 16 1 0 2 17 1 0 1 18 1 0 8 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036517 > ALDRICH > 46195 > - > - > - > - > 16350759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008404 > ALDRICH > 141984 > FLUKA > 38690 > - > - > 16350759 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 2 0 7 16 2 0 17 18 1 0 18 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042958 > ALDRICH > 444650 > FLUKA > 17560 > - > - > 16350759 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 3 4 2 0 0 0 2 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 5 10 1 0 0 0 1 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 11 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 5 6 7 8 9 10 M SBL 1 1 5 M SMT 1 Ph M SBV 1 5 -4.9709 4.7268 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 11 12 13 14 15 16 M SBL 2 1 12 M SMT 2 ^Ph M SBV 2 12 -6.5104 4.7268 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001311 > ALDRICH > 177377 > FLUKA > 42910 > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 4.8288 -3.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 -2.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 -4.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 -1.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -4.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 -2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6915 -4.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -2.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9669 -4.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6909 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -1.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 -4.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1348 -4.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 8 16 2 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 19 20 1 0 0 0 0 G 17 11 OCH3 G 19 12 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 17 18 M SBL 1 1 15 M SDI 1 4 2.2900 -1.5100 2.0800 -1.8700 M SMT 1 OCH3 M SBV 1 15 0.7200 -0.4200 M SAL 2 2 19 20 M SBL 2 1 16 M SDI 2 4 8.0600 -4.4900 8.2700 -4.1400 M SMT 2 OCH3 M SBV 2 16 -0.7300 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008405 > ALDRICH > 159611 > FLUKA > 38650 > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.7132 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 1 1 0 4 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 7 15 1 0 15 16 1 0 15 17 1 0 12 18 1 0 18 19 1 0 18 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008312 > FLUKA > 69770 > - > - > - > - > 16350759 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 5.3263 -2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 -3.1788 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0485 -3.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 -4.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7586 -2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 -4.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4767 -4.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -1.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -4.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -3.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1970 -4.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1933 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 -1.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 -1.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 9 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 12 14 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 11 19 1 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 19 20 1 0 0 0 0 G 17 12 OCH3 G 19 11 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 17 18 M SBL 1 1 15 M SDI 1 4 7.8500 -4.4700 8.0500 -4.1200 M SMT 1 OCH3 M SBV 1 15 -0.7200 0.4200 M SAL 2 2 19 20 M SBL 2 1 16 M SDI 2 4 2.0800 -1.4700 1.8700 -1.8200 M SMT 2 OCH3 M SBV 2 16 0.7200 -0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008411 > FLUKA > 10510 > - > - > - > - > 16350759 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -3.5711 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 9 1 0 0 0 14 12 1 0 0 0 15 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 7 21 2 0 0 0 14 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014087 > ALDRICH > 445932 > - > - > - > - > 16350759 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 2.6143 -3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -3.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -3.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 -2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 -3.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7597 -1.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6274 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6274 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -3.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 -4.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 G 16 8 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 16 M SDI 1 4 5.2700 -3.6600 5.6800 -3.6500 M SMT 1 OCH3 M SBV 1 16 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008492 > FLUKA > 12520 > - > - > - > - > 16350759 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -2.1397 -2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -1.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 3.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 4.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 3 8 2 0 0 0 1 9 1 0 0 0 2 10 1 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083305 > ALDRICH > D7786 > - > - > - > - > 16350759 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.1861 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 2.7249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 5 6 7 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 4 M SMT 1 CH2(CH2)11CH3 M SBV 1 4 1.2102 -0.3803 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00048458 > ALDRICH > H7504 > - > - > - > - > 16350759 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 6.4116 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 2 19 20 M SBL 1 1 3 M SMT 1 CH3(CH2)15CH^2 M SBV 1 3 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026671 > ALDRICH > 51680 > - > - > - > - > 16350759 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 0.0200 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -0.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -0.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 1.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 14 1 0 5 13 1 0 4 6 1 0 5 7 1 0 1 8 2 0 2 9 2 0 2 10 1 0 3 11 2 0 3 12 1 0 12 13 2 0 10 14 2 0 9 15 1 0 11 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 18 21 1 0 17 22 1 0 19 23 1 0 20 24 1 0 5 16 2 0 4 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009044 > FLUKA > 14786 > - > - > - > - > 16350759 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 0.0200 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -0.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -0.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 1.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 14 1 0 5 13 1 0 4 6 1 0 5 7 1 0 1 8 2 0 2 9 2 0 2 10 1 0 3 11 2 0 3 12 1 0 12 13 2 0 10 14 2 0 9 15 1 0 11 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 18 21 1 0 17 22 1 0 19 23 1 0 20 24 1 0 5 16 2 0 4 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009044 > FLUKA > 14697 > - > - > - > - > 16350759 $$$$