26 27 0 0 0 0 0 0 0 0 1 V2000 0.3572 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 0.4118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 25 1 0 0 0 1 7 1 0 0 0 1 8 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 14 2 0 0 0 14 9 1 0 0 0 7 15 2 0 0 0 7 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 12 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 2 0 0 0 20 25 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09038430 > ALDRICH > 673919 > - > - > - > - > 16261160 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 -0.3597 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.2599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 7 11 2 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 2 0 16 19 1 0 3 25 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 25 26 2 0 20 25 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 20 21 22 23 24 25 26 M SBL 1 1 21 M SMT 1 Boc M SBV 1 21 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265073 > ALDRICH > 673900 > - > - > - > - > 16261160 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 7 11 2 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 2 0 3 24 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 2 0 19 24 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 19 20 21 22 23 24 25 M SBL 1 1 20 M SMT 1 Boc M SBV 1 20 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09038429 > ALDRICH > 673749 > - > - > - > - > 16261160 $$$$ 42 45 0 0 0 0 0 0 0 0 1 V2000 1.7837 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -0.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0705 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7850 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7850 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0705 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 1.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 5 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 10 1 0 0 0 1 16 2 0 0 0 16 17 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 2 0 0 0 21 20 1 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 26 1 0 0 0 26 21 2 0 0 0 27 23 1 0 0 0 28 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 28 1 0 0 0 22 34 1 0 0 0 7 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 25 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 35 36 37 38 M SBL 1 1 38 M SMT 1 t-Bu M SBV 1 38 -8.9308 4.2337 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 39 40 41 42 M SBL 2 1 42 M SMT 2 t-Bu M SBV 2 42 -8.9308 3.4116 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08705259 > ALDRICH > 674486 > - > - > - > - > 16261160 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 7 11 2 0 6 12 1 0 3 18 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 2 0 13 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 13 M SMT 1 Boc M SBV 1 13 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08689955 > ALDRICH > 673927 > - > - > - > - > 16261160 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.4793 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -1.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 -3.6490 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4419 -3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -3.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -4.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 -4.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00778395 > ALDRICH > 678953 > - > - > - > - > 16261160 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.4158 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -3.2542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4550 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4550 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4532 -4.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -4.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7148 -4.6720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -4.4531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -3.6364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 9 7 1 0 0 0 0 7 8 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 G 9 7 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 5 M SMT 1 CF3 M SBV 1 5 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00466213 > ALDRICH > 683035 > - > - > - > - > 16261160 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -1.0742 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 7 11 2 0 6 12 1 0 12 13 1 0 13 14 2 0 3 20 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 15 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265071 > ALDRICH > 673730 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006483 > ALDRICH > F17407 > FLUKA > 47725 > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1077 0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 3 12 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 12 3 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 0.0000 -0.8300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427205 > ALDRICH > 559369 > - > - > - > - > 16261160 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 4.3451 -4.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -6.0139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7741 -5.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -4.3639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -6.8361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3451 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -8.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -8.4861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -8.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -6.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -6.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -7.3708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -7.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005998 > ALDRICH > 180742 > FLUKA > 14441 > - > - > 16261160 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3597 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 7 2 0 0 0 4 8 1 0 0 0 8 5 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -3.8267 4.8820 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00190578 > ALDRICH > 463485 > - > - > - > - > 16261160 $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 0.3523 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 1.9106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -2.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -3.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -1.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -1.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 -1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -2.2844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 -1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 3.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 0 2 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 10 15 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 17 2 0 1 20 1 0 9 26 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 26 27 2 0 21 26 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 21 22 23 24 25 26 27 M SBL 1 1 23 M SMT 1 ^Boc M SBV 1 23 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369765 > ALDRICH > 653403 > - > - > - > - > 16261160 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0012 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023734 > ALDRICH > 653446 > - > - > - > - > 16261160 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.4277 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 2.3620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 2.0611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 0.9380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 6 13 1 0 7 14 1 0 5 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 16 M SMT 1 CF3 M SBV 1 16 -2.7532 5.0838 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066999 > ALDRICH > 556823 > - > - > - > - > 16261160 $$$$ 12 13 0 0 0 1 V2000 -0.6395 0.3978 0.0000 C 0 0 3 0 0 0 0 0 0 0.7250 -0.3830 0.0000 N 0 0 3 0 0 0 0 0 0 -1.9632 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6395 1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0.7250 -1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 2.0487 0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3055 0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9632 2.6994 0.0000 C 0 0 0 0 0 0 0 0 0 2.0487 -2.6994 0.0000 C 0 0 0 0 0 0 0 0 0 3.3947 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3055 1.9409 0.0000 N 0 0 0 0 0 0 0 0 0 3.3947 -1.9186 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 8 11 1 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03274733 > ALDRICH > 578045 > - > - > - > - > 16261160 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.2708 -6.2250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2708 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -4.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5583 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -3.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -8.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -3.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -6.6167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -6.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 16 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 15 13 1 0 0 0 0 16 12 2 0 0 0 0 17 14 1 0 0 0 0 4 10 1 0 0 0 0 15 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039919 > ALDRICH > 572438 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.6086 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 0.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 -1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -1.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.7110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NCS M SBV 1 9 -3.6176 4.0898 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041232 > ALDRICH > 560456 > - > - > - > - > 16261160 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.7083 0.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 12 1 0 0 0 0 14 10 1 0 0 0 0 13 11 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05155800 > ALDRICH > 630233 > - > - > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.2620 -6.6887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2620 -7.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9764 -7.9262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6909 -7.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6909 -6.6887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9764 -6.2762 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5500 -7.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4029 -7.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 -5.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 -5.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -4.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4029 -6.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2250 -6.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -6.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -6.2444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 12 13 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 14 15 3 0 0 0 0 G 12 5 CN G 14 1 CN M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 12 13 M SBL 1 1 9 M SDI 1 4 7.2600 -6.5900 7.0500 -6.2300 M SMT 1 CN M SBV 1 9 -0.7200 -0.4100 M SAL 2 2 14 15 M SBL 2 1 10 M SDI 2 4 4.8800 -6.2300 4.6700 -6.5800 M SMT 2 CN M SBV 2 10 0.7000 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023875 > ALDRICH > 555827 > - > - > - > - > 16261160 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 7 M SMT 1 CF3 M SBV 1 7 -3.5719 3.4331 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02183561 > ALDRICH > 665495 > - > - > - > - > 16261160 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.4281 0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -0.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 1.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 2.0054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 3 7 1 0 6 8 1 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076201 > ALDRICH > 640042 > FLUKA > 69001 > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.8203 -0.5819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 2.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -1.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 -1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 -1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -1.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 11 10 1 0 10 12 1 0 10 13 1 0 14 9 1 0 14 15 2 0 9 10 1 0 1 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 0.0000 0.9109 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02094488 > ALDRICH > 556017 > - > - > - > - > 16261160 $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 0.3523 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 1.9106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -2.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -3.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -1.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -1.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 -1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 -1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 3.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 0 2 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 10 15 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 17 2 0 1 20 1 0 9 26 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 26 27 2 0 21 26 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 21 22 23 24 25 26 27 M SBL 1 1 23 M SMT 1 ^Boc M SBV 1 23 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369764 > ALDRICH > 653373 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 6 8 1 0 7 9 1 0 4 10 2 0 2 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006673 > ALDRICH > 111899 > - > - > - > - > 16261160 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3597 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784369 > ALDRICH > 655732 > - > - > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.4262 0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 0.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 1.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 6 4 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 9 M SMT 1 Boc M SBV 1 9 -6.2976 3.3525 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01632454 > ALDRICH > 653896 > - > - > - > - > 16261160 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.6321 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -0.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 -1.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -1.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 3 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 16 M SMT 1 Boc M SBV 1 16 0.0000 0.8250 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427086 > ALDRICH > 547247 > - > - > - > - > 16261160 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4265 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 3 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 7 8 9 10 11 12 13 M SBL 1 1 13 M SMT 1 Boc M SBV 1 13 0.0000 0.8250 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093935 > ALDRICH > 655872 > - > - > - > - > 16261160 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 3.1917 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 0.8312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1524 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 -0.3688 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6721 -0.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1899 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 -0.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 1.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 1.7281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4176 2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 2.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 19 1 0 0 0 0 8 13 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 12 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784357 > ALDRICH > 653365 > - > - > - > - > 16261160 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 7 11 2 0 3 17 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 2 0 12 17 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 12 13 14 15 16 17 18 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01763998 > ALDRICH > 665150 > - > - > - > - > 16261160 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.0295 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 1.0312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 1.0298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -0.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 0.0945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095381 > ALDRICH > 665525 > - > - > - > - > 16261160 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.0531 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -6.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 -5.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7644 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 -4.9121 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2802 -5.9261 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -6.8083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03452800 > ALDRICH > 665517 > - > - > - > - > 16261160 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -1.0849 2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 1.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -2.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -2.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 6 5 1 0 7 6 1 0 8 7 1 0 7 9 2 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 22 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 22 23 2 0 17 22 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 18 M SMT 1 ^Boc M SBV 1 18 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04115149 > ALDRICH > 653349 > - > - > - > - > 16261160 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 0.7888 -2.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 -2.1729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -2.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 2.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 0 0 0 8 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039046 > ALDRICH > E5501 > - > - > - > - > 16261160 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.3075 -2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -3.4771 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3467 -3.1771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3467 -2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 -3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9055 -3.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 -4.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -4.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1617 -4.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 -3.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 -3.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 -4.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 3 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 10 15 1 0 0 0 0 G 15 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 4 M SMT 1 Boc M SBV 1 4 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701252 > ALDRICH > 668265 > - > - > - > - > 16261160 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005979 > ALDRICH > 411027 > FLUKA > 80642 > - > - > 16261160 $$$$ 27 28 0 0 1 0 0 0 0 0 1 V2000 -0.7132 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 1.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 1.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 1.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 1.4437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 1 2 8 1 1 7 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 2 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 10 2 0 11 23 2 0 3 24 1 0 9 25 1 6 26 27 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082455 > FLUKA > 62630 > - > - > - > - > 16261160 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -3.3000 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010111 > FLUKA > 11632 > - > - > - > - > 16261160 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 -0.9797 6.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 5.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 9.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 7.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 2.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 6.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 6.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 6.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 10.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4964 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8053 7.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 11.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 2.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4964 3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8053 10.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -1.8308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -2.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8053 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -11.3305 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079275 > SIGMA > P6085 > - > - > - > - > 16261160 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 -0.9797 6.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 5.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 9.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 7.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 2.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 6.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 6.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 6.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 10.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4964 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8053 7.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 11.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 2.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4964 3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8053 10.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -1.8308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -2.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8053 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -11.3305 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079275 > SIGMA > P8545 > - > - > - > - > 16261160 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -0.2107 -0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 0.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -1.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 2.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 2.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 2.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 4.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -4.0058 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 4 7 2 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 10 15 2 0 0 0 11 16 1 0 0 0 12 17 2 0 0 0 13 17 1 0 0 0 14 18 2 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151479 > SIGMA > D6024 > - > - > - > - > 16261160 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 4 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 11 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006001 > ALDRICH > C66056 > - > - > - > - > 16261160 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.0021 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -0.3657 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 7 M SMT 1 CF3 M SBV 1 7 -4.4135 4.2662 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 1 11 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04971993 > ALDRICH > 665509 > - > - > - > - > 16261160 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.1093 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 0.0718 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 -0.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 0.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -0.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 0.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 -0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -1.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 -1.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 2 7 1 0 0 0 2 8 2 0 0 0 7 9 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 1 1 0 0 0 6 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 6 1 0 0 0 17 20 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______78008 > FLUKA > 78008 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7342 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 -0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 4 8 1 0 4 9 1 0 2 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006493 > ALDRICH > 274631 > FLUKA > 76850 > - > - > 16261160 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -7.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -7.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6175 -7.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -5.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9031 -4.9833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -8.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012834 > ALDRICH > C56301 > FLUKA > 25220 > - > - > 16261160 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005982 > ALDRICH > M72803 > FLUKA > 68840 > - > - > 16261160 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 5 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005994 > ALDRICH > M73001 > FLUKA > 68850 > - > - > 16261160 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7119 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006005 > ALDRICH > M73206 > FLUKA > 68860 > - > - > 16261160 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 3 8 1 0 9 7 1 0 10 9 1 0 11 10 1 0 7 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006496 > ALDRICH > 194352 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7201 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 4 8 1 0 2 9 1 0 2 10 1 0 6 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005983 > ALDRICH > 115746 > FLUKA > 56515 > - > - > 16261160 $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 -2.9701 1.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 1.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 1.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -0.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 1.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 -2.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150820 > FLUKA > 80616 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 5 8 1 0 5 9 1 0 3 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005984 > ALDRICH > 115738 > FLUKA > 09460 > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 1 4 8 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066304 > ALDRICH > 41470 > - > - > - > - > 16261160 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 7.5500 -6.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -6.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -7.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -6.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5042 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -5.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -7.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035298 > ALDRICH > 391468 > FLUKA > 56230 > - > - > 16261160 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 3 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 8 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006484 > ALDRICH > 198064 > FLUKA > 09255 > - > - > 16261160 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.7120 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 3 2 1 0 3 4 2 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 2 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006482 > ALDRICH > B50457 > FLUKA > 98153 > - > - > 16261160 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 6.8917 -4.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -4.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -5.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012770 > ALDRICH > P46105 > FLUKA > 80680 > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.6402 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -4.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 -4.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 -4.2533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6795 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 -3.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -4.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -4.2533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -4.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1997 -4.5491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4987 -4.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -4.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 -4.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 -3.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 G 14 8 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 3 M SMT 1 Boc M SBV 1 3 -0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02181068 > ALDRICH > 683515 > - > - > - > - > 16261160 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 5.7145 -6.1107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -6.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -6.7723 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6741 -6.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -6.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -5.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -5.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -5.1207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9555 -4.2926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -8.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -7.5995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9434 -6.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -8.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 -7.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -7.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -6.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 3 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 10 15 1 0 0 0 0 G 15 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 9 M SMT 1 Boc M SBV 1 9 0.0000 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321014 > ALDRICH > 75578 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006507 > ALDRICH > E45708 > FLUKA > 04740 > - > - > 16261160 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 1.9721 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.2083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0113 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038048 > ALDRICH > 56207 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006516 > ALDRICH > 141666 > - > - > - > - > 16261160 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 4.8459 -5.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -5.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 -5.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0793 -5.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -6.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 -6.4628 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6751 -7.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -5.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -5.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -6.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -7.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -7.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 -4.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 -4.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3914 -5.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3896 -3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1050 -4.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1098 -4.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8973 -5.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3792 -4.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8895 -3.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 3 4 2 0 0 0 0 17 16 2 0 0 0 0 16 13 1 0 0 0 0 17 18 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 17 1 0 0 0 0 4 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005839 > ALDRICH > P49007 > FLUKA > 80810 > - > - > 16261160 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 -0.3597 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.2599 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 7 11 2 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 2 0 16 19 1 0 3 25 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 25 26 2 0 20 25 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 20 21 22 23 24 25 26 M SBL 1 1 21 M SMT 1 Boc M SBV 1 21 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08705291 > ALDRICH > 673870 > - > - > - > - > 16261160 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.7564 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -3.3667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7957 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7957 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -2.1667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2760 -3.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 -3.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 -4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 -4.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 -5.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -4.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -1.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -1.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02258902 > ALDRICH > 664081 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006003 > ALDRICH > E33505 > FLUKA > 80660 > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 10 1 0 10 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005991 > ALDRICH > 194360 > FLUKA > 80655 > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006004 > ALDRICH > I18008 > FLUKA > 80650 > - > - > 16261160 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006002 > ALDRICH > 639869 > - > - > - > - > 16261160 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.1468 -0.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 -1.3590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -0.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 1.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 8 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 8 M SMT 1 Ph M SBV 1 8 -2.2804 3.9470 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006000 > ALDRICH > H52201 > FLUKA > 56170 > - > - > 16261160 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 5.1629 -4.7438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -7.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 -5.5699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4532 -5.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -5.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -6.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 -6.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 -6.2469 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -6.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 -7.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9986 -7.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -6.3869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9223 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 -6.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5679 -7.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -8.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 -8.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -8.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3530 -8.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6071 -7.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 -6.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -5.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 -5.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -3.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 2 7 1 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 G 25 1 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 M SAL 1 2 25 26 M SBL 1 1 5 M SMT 1 Fmoc M SBV 1 5 -0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321024 > ALDRICH > 76958 > - > - > - > - > 16261160 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.6069 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -1.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 1.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 0.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -0.9182 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 8 5 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -5.1317 5.3218 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012769 > ALDRICH > 191515 > - > - > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7121 -0.6410 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0214 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 2.1666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.9461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7121 1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -1.4546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1232 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -1.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 4 7 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 6 8 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 G 14 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 3 M SMT 1 Boc M SBV 1 3 0.0000 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076207 > ALDRICH > 641472 > FLUKA > 50206 > - > - > 16261160 $$$$ 12 12 0 0 0 1 V2000 -1.2483 -0.2552 0.0000 C 0 0 3 0 0 0 0 0 0 -0.0103 -0.9690 0.0000 N 0 0 3 0 0 0 0 0 0 -1.2483 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1034 -1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6862 -0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 1.2241 -0.2552 0.0000 C 0 0 3 0 0 0 0 0 0 -0.0103 -2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0103 1.8931 0.0000 C 0 0 3 0 0 0 0 0 0 1.2241 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 2.2172 -1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 2.6724 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0103 3.3138 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191220 > FLUKA > 03225 > - > - > - > - > 16261160 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 4 2 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179399 > ALDRICH > 561479 > - > - > - > - > 16261160 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 1 1 0 5 6 1 0 1 7 1 0 8 4 1 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006504 > ALDRICH > 195812 > FLUKA > 07100 > - > - > 16261160 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -6.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -5.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 -5.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -5.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -6.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 -6.6584 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1351 -7.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 -7.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 -8.7166 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012837 > ALDRICH > C42602 > FLUKA > 23060 > - > - > 16261160 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.3438 -0.8122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 0.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 1 4 1 0 1 5 1 0 6 7 1 0 5 7 1 0 3 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014591 > ALDRICH > 56210 > - > - > - > - > 16261160 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.0043 -1.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 1 0 5 6 1 0 4 6 1 0 2 5 1 0 7 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005999 > ALDRICH > 128775 > FLUKA > 56220 > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 6 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006512 > ALDRICH > 116068 > - > - > - > - > 16261160 $$$$ 57 58 0 0 0 0 0 0 0 0 1 V2000 5.2292 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -7.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -7.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -9.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -9.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -7.8000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5792 -4.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1583 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -5.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -5.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -6.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -7.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -7.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -7.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -8.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -3.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -4.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -8.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -8.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -5.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -4.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -6.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -5.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -6.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -6.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -7.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -4.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 26 1 0 0 0 0 14 25 1 0 0 0 0 15 4 2 0 0 0 0 16 6 2 0 0 0 0 17 5 2 0 0 0 0 18 3 2 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 25 22 1 0 0 0 0 26 19 1 0 0 0 0 29 6 1 0 0 0 0 30 3 1 0 0 0 0 31 4 1 0 0 0 0 32 5 1 0 0 0 0 33 13 1 0 0 0 0 34 14 1 0 0 0 0 38 18 1 0 0 0 0 39 17 1 0 0 0 0 40 16 1 0 0 0 0 41 15 1 0 0 0 0 42 31 2 0 0 0 0 43 30 2 0 0 0 0 44 29 2 0 0 0 0 45 32 2 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 42 1 0 0 0 0 50 37 1 0 0 0 0 51 36 1 0 0 0 0 52 35 1 0 0 0 0 53 37 1 0 0 0 0 54 27 1 0 0 0 0 55 35 1 0 0 0 0 56 28 1 0 0 0 0 57 36 1 0 0 0 0 13 24 1 0 0 0 0 9 12 2 0 0 0 0 46 38 2 0 0 0 0 41 49 2 0 0 0 0 11 10 2 0 0 0 0 14 23 1 0 0 0 0 47 40 2 0 0 0 0 39 48 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150043 > ALDRICH > 279072 > - > - > - > - > 16261160 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.2677 -0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -2.1871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 -1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 -0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 0.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 2.1871 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 6 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 11 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00067034 > ALDRICH > 407445 > - > - > - > - > 16261160 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1434 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 9 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006514 > ALDRICH > 196010 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 3 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006517 > ALDRICH > 186112 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4252 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047470 > ALDRICH > 449369 > - > - > - > - > 16261160 $$$$ 13 14 0 0 0 1 V2000 -0.3379 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0931 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 -1.0345 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0345 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4552 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4552 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 3.2207 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 3.2207 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1621 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9276 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5793 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 2 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 8 11 1 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051688 > ALDRICH > 556629 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 2 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006670 > ALDRICH > 178098 > - > - > - > - > 16261160 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.4709 0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 -0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -0.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 -0.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 1 2 1 0 4 5 1 0 1 6 1 0 5 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 1 1 0 5 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038013 > ALDRICH > 121207 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 8 9 1 0 9 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006008 > ALDRICH > P46156 > - > - > - > - > 16261160 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 6.9458 -5.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -5.8375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -4.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -4.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 -4.2354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3392 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 -4.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 -3.8230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9103 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -4.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -5.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 -5.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4826 -4.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1971 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1971 -2.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4826 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 5 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012774 > ALDRICH > 214140 > - > - > - > - > 16261160 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 7.0083 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -7.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 -4.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 -5.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -6.9333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -7.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -7.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -6.2458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9125 -5.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -6.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -6.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -6.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 10 1 0 0 0 0 14 5 1 0 0 0 0 8 2 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02684340 > ALDRICH > 540838 > - > - > - > - > 16261160 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 4 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006503 > ALDRICH > 152986 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.2609 -5.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -6.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -6.8299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6898 -6.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 -5.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -5.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 -7.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 -7.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 3 0 0 0 0 G 7 3 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SDI 1 4 5.7600 -7.3700 6.1700 -7.3700 M SMT 1 CN M SBV 1 6 0.0000 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006477 > ALDRICH > 213837 > - > - > - > - > 16261160 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -2.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006006 > ALDRICH > 142360 > FLUKA > 13820 > - > - > 16261160 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 6.9458 -5.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -5.8375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -4.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -4.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -5.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -4.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3537 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -4.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012773 > ALDRICH > 293369 > - > - > - > - > 16261160 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 6.1417 -3.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -3.7167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -4.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -2.9092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3699 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 -1.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039037 > ALDRICH > 332011 > - > - > - > - > 16261160 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 0 2 8 1 0 4 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005985 > ALDRICH > 115754 > - > - > - > - > 16261160 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 1.4709 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 -0.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -0.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 -0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 0.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 -1.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 -0.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 -1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 1 2 1 0 4 5 1 0 1 6 1 0 5 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 1 1 0 5 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 7 1 0 9 16 1 0 14 17 1 0 16 18 1 0 16 19 2 0 17 20 1 0 17 21 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075306 > ALDRICH > 344788 > - > - > - > - > 16261160 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 1 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 1 1 0 7 14 1 0 10 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006518 > ALDRICH > 192252 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 7 9 2 0 5 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005992 > ALDRICH > 211672 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7098 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005996 > ALDRICH > 186104 > - > - > - > - > 16261160 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 2 0 4 8 2 0 6 9 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006671 > ALDRICH > D160008 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038012 > ALDRICH > I17907 > - > - > - > - > 16261160 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4277 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023781 > ALDRICH > 152935 > - > - > - > - > 16261160 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 4.5563 -5.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 -4.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -4.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -5.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -6.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 -6.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -5.7163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 -4.2790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 -5.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7937 -4.9977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 -4.9977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7923 -6.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0355 -5.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8645 -5.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2771 -4.9977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8645 -4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0355 -4.2873 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6137 -3.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 -3.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -7.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -7.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 11 1 0 0 0 0 17 18 1 0 0 0 0 6 20 1 0 0 0 0 1 2 2 0 0 0 0 18 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 20 21 1 0 0 0 0 G 18 17 OCH3 G 20 6 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 18 19 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 0.4200 -0.7200 M SAL 2 2 20 21 M SBL 2 1 17 M SMT 2 OCH3 M SBV 2 17 -0.4200 0.7200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427126 > ALDRICH > 552380 > - > - > - > - > 16261160 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.3583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3542 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0708 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 14 11 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 16 1 0 0 0 0 9 8 1 0 0 0 0 17 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863722 > ALDRICH > 513903 > - > - > - > - > 16261160 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.2625 -7.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -5.6167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6292 -6.4167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -4.7917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -6.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 4 2 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191858 > ALDRICH > 422320 > - > - > - > - > 16261160 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 1.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 2.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 6 14 1 0 16 15 1 0 17 16 1 0 15 18 2 0 17 19 1 0 17 20 1 0 17 21 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 22 M SMT 1 ^Boc M SBV 1 22 0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093979 > ALDRICH > 540943 > - > - > - > - > 16261160 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 -6.7000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7393 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 -5.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0248 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 -8.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -9.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 -8.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 -4.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 -4.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 1 2 1 0 0 0 0 17 18 3 0 0 0 0 G 17 8 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 16 M SMT 1 CN M SBV 1 16 -0.5800 -0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012836 > ALDRICH > 187178 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005987 > ALDRICH > 155225 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -1.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 6 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075305 > ALDRICH > 344753 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.5542 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 -0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 0.6667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2583 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00174228 > ALDRICH > 497312 > - > - > - > - > 16261160 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 10 12 1 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005990 > ALDRICH > 417122 > - > - > - > - > 16261160 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 6.8917 -4.9334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -4.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -5.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -4.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3537 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012772 > ALDRICH > 174416 > - > - > - > - > 16261160 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 3 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006492 > ALDRICH > 198811 > - > - > - > - > 16261160 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.9458 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -6.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -6.0083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9458 -7.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -6.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -5.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -5.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -5.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -5.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 12 6 1 0 0 0 0 7 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192316 > ALDRICH > 391204 > - > - > - > - > 16261160 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7800 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 2 13 1 0 2 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011577 > ALDRICH > 302201 > - > - > - > - > 16261160 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006491 > ALDRICH > M72609 > FLUKA > 68830 > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0042 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -0.2042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.4417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00973554 > ALDRICH > 518522 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 2 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006490 > ALDRICH > 133450 > - > - > - > - > 16261160 $$$$ 12 12 0 0 0 1 V2000 -1.1138 -0.3276 0.0000 N 0 0 3 0 0 0 0 0 0 0.1172 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1448 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3310 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 1.3310 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3759 1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6069 -0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 2.5621 -0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 1.3310 1.1276 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6207 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 3.7931 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 5.0690 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134496 > ALDRICH > 379395 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 1 4 8 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066304 > ALDRICH > D180300 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 4 8 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006494 > ALDRICH > 155241 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 7 9 2 0 5 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005993 > ALDRICH > N8105 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 3 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006495 > ALDRICH > H42001 > FLUKA > 55750 > - > - > 16261160 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7967 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -0.3867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 8 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006043 > ALDRICH > 131172 > - > - > - > - > 16261160 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 6.9583 -5.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -5.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -4.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 -5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 -6.0104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5127 -6.4229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 -6.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -6.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4373 -6.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 -6.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 -7.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 9 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134518 > ALDRICH > 380253 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0100 -0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 5 1 0 1 4 1 0 1 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006500 > ALDRICH > H42206 > FLUKA > 55760 > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.4262 0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 0.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 1.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 6 4 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 9 M SMT 1 Boc M SBV 1 9 -6.2976 3.3525 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01632454 > ALDRICH > 55787 > - > - > - > - > 16261160 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -6.8202 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2550 -6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -5.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -7.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -8.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -7.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -8.0548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 5 9 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012838 > ALDRICH > 596310 > - > - > - > - > 16261160 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.4250 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 8 9 1 0 0 0 0 17 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02681990 > ALDRICH > 569224 > - > - > - > - > 16261160 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -2.1459 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 0.3416 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -0.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 1.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 10 9 1 0 11 10 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216621 > ALDRICH > 436178 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006498 > ALDRICH > 221406 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 8 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005997 > ALDRICH > 155233 > - > - > - > - > 16261160 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006475 > ALDRICH > 534498 > - > - > - > - > 16261160 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006475 > ALDRICH > 150053 > - > - > - > - > 16261160 $$$$ 46 47 0 0 0 0 0 0 0 0 1 V2000 3.8750 -5.0875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9917 -5.0875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9875 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -5.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -10.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7833 -9.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -4.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -4.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -10.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -9.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -5.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3417 -5.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2292 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -9.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 -9.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -11.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -10.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -8.0292 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -7.9750 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -11.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5625 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 -9.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 -8.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -10.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6500 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6583 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -8.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -9.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9083 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 7 1 1 0 0 0 0 8 22 1 0 0 0 0 9 1 1 0 0 0 0 10 19 1 0 0 0 0 11 4 2 0 0 0 0 12 3 2 0 0 0 0 13 5 2 0 0 0 0 14 6 2 0 0 0 0 15 21 1 0 0 0 0 16 15 1 0 0 0 0 17 4 1 0 0 0 0 18 3 1 0 0 0 0 19 16 1 0 0 0 0 20 9 1 0 0 0 0 21 7 1 0 0 0 0 22 16 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 25 5 1 0 0 0 0 26 6 1 0 0 0 0 29 26 1 0 0 0 0 30 25 1 0 0 0 0 31 17 1 0 0 0 0 32 18 1 0 0 0 0 33 17 1 0 0 0 0 34 18 1 0 0 0 0 35 24 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 38 23 1 0 0 0 0 39 34 1 0 0 0 0 40 31 1 0 0 0 0 41 37 1 0 0 0 0 42 36 1 0 0 0 0 43 38 1 0 0 0 0 44 33 1 0 0 0 0 45 35 1 0 0 0 0 46 32 1 0 0 0 0 20 15 1 0 0 0 0 39 46 1 0 0 0 0 8 2 1 0 0 0 0 40 44 1 0 0 0 0 42 43 1 0 0 0 0 45 41 1 0 0 0 0 M RAD 8 17 2 18 2 23 2 24 2 31 2 32 2 33 2 34 2 M RAD 8 35 2 36 2 37 2 38 2 39 2 40 2 41 2 42 2 M RAD 4 43 2 44 2 45 2 46 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191789 > ALDRICH > 391646 > - > - > - > - > 16261160 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005989 > ALDRICH > 433594 > - > - > - > - > 16261160 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -5.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -5.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8476 -6.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -5.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -4.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -5.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -6.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -7.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -7.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -7.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -7.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -5.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3226 -6.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 -6.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5601 -5.8083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1476 -5.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3226 -5.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3851 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 4 6 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 3 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 5 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012835 > ALDRICH > 280550 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7347 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 -6.6187 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1637 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 -4.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 -7.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 -7.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 -7.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -7.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5486 -7.4645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 1 2 1 0 0 0 0 10 11 3 0 0 0 0 G 10 8 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SDI 1 4 6.7400 -7.7500 6.5300 -7.4000 M SMT 1 CN M SBV 1 9 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006487 > ALDRICH > 102180 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006515 > ALDRICH > 335924 > - > - > - > - > 16261160 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006481 > ALDRICH > 119725 > - > - > - > - > 16261160 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006489 > ALDRICH > A75900 > - > - > - > - > 16261160 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.5764 -5.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 -6.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 -6.6229 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0054 -6.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -5.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 -7.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -7.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7175 -7.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3903 -7.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 3 0 0 0 0 G 9 8 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SDI 1 4 6.5800 -7.7600 6.3700 -7.4000 M SMT 1 CN M SBV 1 8 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006511 > ALDRICH > 196029 > - > - > - > - > 16261160 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038011 > ALDRICH > 437352 > - > - > - > - > 16261160 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2375 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6500 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 14 10 1 0 0 0 0 13 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01700772 > ALDRICH > 511153 > - > - > - > - > 16261160 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 0 2 8 1 0 4 9 1 0 4 10 1 0 6 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043589 > ALDRICH > 391298 > - > - > - > - > 16261160 $$$$ 28 29 0 0 0 0 0 0 0 0 1 V2000 4.6458 1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 -0.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 1.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6042 -0.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6458 0.3667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8875 -1.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9292 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.3667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1750 -0.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4667 0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 1 0 0 0 0 6 10 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 8 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 11 1 0 0 0 0 15 3 1 0 0 0 0 16 5 1 0 0 0 0 17 5 1 0 0 0 0 18 4 1 0 0 0 0 19 4 1 0 0 0 0 20 6 1 0 0 0 0 21 6 1 0 0 0 0 22 3 1 0 0 0 0 23 14 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 23 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 7 11 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191829 > ALDRICH > 389420 > - > - > - > - > 16261160 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 1 1 0 4 8 1 0 2 9 1 0 2 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015912 > ALDRICH > 344729 > - > - > - > - > 16261160 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.4709 0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 -0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -0.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 -0.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 1 2 1 0 4 5 1 0 1 6 1 0 5 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 1 1 0 5 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 7 1 0 9 16 1 0 14 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006501 > ALDRICH > 192260 > - > - > - > - > 16261160 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7862 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 8 12 1 0 13 12 1 0 14 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006505 > ALDRICH > P46202 > - > - > - > - > 16261160 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 4.9189 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 -3.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 -3.6896 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9582 -3.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 -2.4896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9189 -2.1896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -2.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4778 -2.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 -4.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 -4.2875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7731 -4.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 -3.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 -3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -4.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 16 1 0 0 0 0 6 7 1 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 2 0 0 0 0 11 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01318728 > ALDRICH > 680095 > - > - > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.6820 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -0.7219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 3 13 1 0 13 14 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 -0.7145 -0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 1 15 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012775 > ALDRICH > C94408 > - > - > - > - > 16261160 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -6.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -7.1264 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4256 -6.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 -5.8889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7111 -5.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 -5.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 -5.8889 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 5 9 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012833 > ALDRICH > C53809 > - > - > - > - > 16261160 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -2.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 14 6 1 0 15 14 1 0 15 16 1 0 14 17 2 0 16 18 1 0 11 19 1 0 19 20 1 0 3 26 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 26 27 2 0 21 26 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 20 M SMT 1 ^OCH3 M SBV 1 20 0.7120 -0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 21 22 23 24 25 26 27 M SBL 2 1 22 M SMT 2 Boc M SBV 2 22 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265072 > ALDRICH > 673897 > - > - > - > - > 16261160 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005980 > ALDRICH > 198803 > FLUKA > 80619 > - > - > 16261160 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.2450 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -2.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 0.4663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 0.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 2.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 11 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 9 13 1 0 9 14 1 0 7 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 14 M SMT 1 ^Boc M SBV 1 14 0.4125 -0.7145 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798171 > ALDRICH > 540935 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.2302 -6.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -7.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -7.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -6.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.1135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9750 -5.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 -5.0203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006007 > ALDRICH > A65158 > - > - > - > - > 16261160 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 7 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023706 > ALDRICH > 647756 > - > - > - > - > 16261160 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.7385 -3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -4.0556 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6993 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -2.8556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2189 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -1.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -4.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -4.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -4.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 -4.6556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7777 -4.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 -4.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -4.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -2.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03425258 > ALDRICH > 680214 > - > - > - > - > 16261160 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 1 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006502 > ALDRICH > 170208 > - > - > - > - > 16261160 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.2189 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -3.7583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2582 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -2.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7385 -1.9604 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -4.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -4.3536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0013 -3.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 -4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 -4.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 -3.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 3 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 8 13 1 0 0 0 0 G 13 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 2 M SMT 1 Boc M SBV 1 2 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04115039 > ALDRICH > 687448 > - > - > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.4814 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -3.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5207 -3.1583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5207 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 -3.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 -4.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 -4.0536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2638 -3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 -4.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -3.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -4.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -3.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 14 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 G 14 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 1 M SMT 1 Boc M SBV 1 1 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01317791 > ALDRICH > 687154 > - > - > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.5371 0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 0.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -0.3659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 0.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 0.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -0.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 -1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 -0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 9 M SMT 1 Boc M SBV 1 9 -4.5627 3.9482 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094733 > ALDRICH > 681318 > - > - > - > - > 16261160 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129011 > ALDRICH > 656518 > - > - > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.5534 -2.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -3.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5925 -3.1583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5925 -2.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -2.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 -3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 -4.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 -4.0536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3357 -3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -4.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 -3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -4.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -3.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 3 14 1 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 G 14 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 2 M SMT 1 Boc M SBV 1 2 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04114966 > ALDRICH > 681296 > - > - > - > - > 16261160 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 -1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 4 11 1 0 2 12 1 0 2 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011573 > ALDRICH > 298573 > - > - > - > - > 16261160 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 8.8708 -6.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -6.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -7.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -6.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5000 -6.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2500 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -6.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -4.5250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -4.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -4.5542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -4.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 12 1 0 0 0 0 6 1 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 9 1 0 0 0 0 14 6 1 0 0 0 0 15 4 1 0 0 0 0 14 8 1 0 0 0 0 7 2 1 0 0 0 0 16 17 1 0 0 0 0 17 18 3 0 0 0 0 2 5 1 0 0 0 0 3 11 1 0 0 0 0 19 20 1 0 0 0 0 4 1 1 0 0 0 0 20 21 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075310 > ALDRICH > 344850 > - > - > - > - > 16261160 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 7.7833 -6.2458 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -5.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7833 -7.0708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 -5.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -8.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -6.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 -6.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -7.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 4 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 8 1 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 15 17 1 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863652 > ALDRICH > 510319 > - > - > - > - > 16261160 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 2.5226 -0.0516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 2 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08061346 > ALDRICH > 691518 > - > - > - > - > 16261160 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 4.5200 -2.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 -3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 -2.8521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0396 -2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -2.5531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 -2.9023 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03452799 > ALDRICH > 680168 > - > - > - > - > 16261160 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.3314 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -3.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 -2.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -3.6469 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2940 -3.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -3.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -4.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -4.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03791231 > ALDRICH > 702382 > - > - > - > - > 16261160 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.1743 0.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -0.7773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 -0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 0.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 1.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -1.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 -0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 3 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -6.2441 4.8230 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 9 10 11 12 13 14 15 M SBL 2 1 9 M SMT 2 Boc M SBV 2 9 -6.6001 3.7953 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861223 > ALDRICH > 696447 > - > - > - > - > 16261160 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023784 > ALDRICH > 694134 > - > - > - > - > 16261160 $$$$