9 9 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 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 0.8236 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 1.4265 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 Cl 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 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 3 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060319 > ALDRICH > 708224 > - > - > - > - > 16247759 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.6069 -0.2049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 -1.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -0.2049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -1.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 1.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 1.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -1.0299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 12 14 1 0 11 15 1 0 15 16 1 0 2 18 1 0 17 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -10.5660 7.4274 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 17 18 M SBL 2 1 17 M SMT 2 H3CS M SBV 2 17 -11.6357 7.6335 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055399 > FLUKA > 36160 > - > - > - > - > 16247759 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.0519 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 1 0 8 10 1 0 5 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 8 15 1 0 15 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______32707 > FLUKA > 32707 > - > - > - > - > 16247759 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.0519 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 7 14 1 0 7 15 1 0 15 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______32702 > FLUKA > 32702 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.9885 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 -3.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 -4.0729 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 -2.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6239 -2.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -2.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 -2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 9 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 11 12 1 0 0 0 0 G 9 6 CN G 11 2 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 9 10 M SBL 1 1 4 M SMT 1 CN M SBV 1 4 -0.5200 -0.3000 M SAL 2 2 11 12 M SBL 2 1 5 M SMT 2 OCH3 M SBV 2 5 0.5100 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01123027 > ALDRICH > 701165 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2637 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 2 9 1 0 0 0 6 10 1 0 0 0 5 11 1 0 0 0 8 12 1 0 0 0 8 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00186236 > ALDRICH > 655880 > - > - > - > - > 16247759 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 0.3473 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 1.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 13 1 0 13 14 1 0 7 15 1 0 5 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______32705 > FLUKA > 32705 > - > - > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.8104 -2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -2.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 -3.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 -3.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 -3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7762 -4.7344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6024 -4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 -5.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -4.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 -2.2681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8382 -1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6570 -2.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -1.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 11 1 0 0 0 0 1 15 1 0 0 0 0 G 7 4 t-Bu G 11 2 t-Bu M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 7 8 9 10 M SBL 1 1 10 M SDI 1 4 4.5700 -4.4500 4.9800 -4.4600 M SMT 1 t-Bu M SBV 1 10 0.0100 0.8300 M SAL 2 4 11 12 13 14 M SBL 2 1 14 M SDI 2 4 6.0900 -2.5700 5.9000 -2.2200 M SMT 2 t-Bu M SBV 2 14 -0.7300 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008828 > SIGMA-ALDRICH > 34785 > ALDRICH > 137731 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.8127 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -3.4573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -4.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06658175 > ALDRICH > 699691 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00235171 > ALDRICH > 689629 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4132 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 4 8 1 0 2 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01165664 > ALDRICH > 689742 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 4 9 1 0 0 0 3 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631450 > FLUKA > 23835 > - > - > - > - > 16247759 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.3191 -5.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 -5.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 -5.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 -7.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 -4.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -5.5538 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6230 -4.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -5.9649 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4104 -5.5538 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4104 -4.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1225 -5.9649 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0180 -7.9717 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7301 -8.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 -8.3828 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 4 14 1 0 0 0 0 2 3 1 0 0 0 0 1 3 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 7 1 0 0 0 0 2 5 2 0 0 0 0 1 8 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 11 2 NO2 G 8 1 NO2 G 14 4 NO2 M CHG 6 8 1 10 -1 11 1 13 -1 14 1 16 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 3 11 12 13 M SBL 1 1 1 M SDI 1 4 7.2700 -5.8600 7.0700 -5.5100 M SMT 1 NO2 M SBV 1 1 -0.6900 -0.4200 M SAL 2 3 8 9 10 M SBL 2 1 14 M SDI 2 4 4.9500 -5.5100 4.7400 -5.8600 M SMT 2 NO2 M SBV 2 14 0.6900 -0.4200 M SAL 3 3 14 15 16 M SBL 3 1 2 M SDI 3 4 5.8100 -7.7000 6.2200 -7.7000 M SMT 3 NO2 M SBV 3 2 0.0000 0.8000 M SDS EXP 3 1 2 3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007102 > ALDRICH > 197378 > FLUKA > 80452 > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.6818 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 0.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 -0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 -0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 0.8021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -0.8451 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 12 14 1 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00236637 > ALDRICH > 33522 > - > - > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0014 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -0.3585 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00046371 > ALDRICH > 633518 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.0814 -2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -2.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -1.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -2.9885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -1.7906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2647 -2.3084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -1.4917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 -1.2728 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 G 9 1 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 6 M SMT 1 CF3 M SBV 1 6 0.5100 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061286 > ALDRICH > 436127 > - > - > - > - > 16247759 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.1768 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 6 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -8.9891 4.5296 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 OCH3 M SBV 2 13 -8.9891 5.3518 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008655 > ALDRICH > A31601 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079723 > ALDRICH > 440884 > - > - > - > - > 16247759 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 1 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 8 1 0 0 0 9 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009716 > ALDRICH > 233595 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 5 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -4.8125 4.5790 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007120 > ALDRICH > M62808 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 4 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010262 > ALDRICH > 265322 > - > - > - > - > 16247759 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 -2.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 -1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 1.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 1.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003593 > ALDRICH > D104973 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.0898 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6468 -3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 -3.6990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6468 -2.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055435 > ALDRICH > 681121 > - > - > - > - > 16247759 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 -2.4883 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.1949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 0.2005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 -1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 8 2 0 4 11 2 0 5 15 1 0 5 6 1 0 1 7 1 0 8 16 1 0 2 9 2 0 4 10 1 0 11 20 1 0 2 12 1 0 3 13 1 0 1 14 2 0 7 15 2 0 6 16 1 0 17 22 2 0 10 18 2 0 15 19 1 0 16 20 2 0 13 21 2 0 14 22 1 0 17 23 1 0 18 24 1 0 9 17 1 0 12 19 2 0 3 4 1 0 18 21 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004083 > FLUKA > 37680 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002226 > RIEDEL > 15708 > - > - > - > - > 16247759 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 2.7831 -1.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 -0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -0.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 -1.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 0.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 -0.8675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 0.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 0.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 0.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 14 15 1 0 0 0 0 4 17 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 17 18 1 0 0 0 0 G 15 14 OCH3 G 17 4 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 15 16 M SBL 1 1 14 M SDI 1 4 4.4500 0.6100 4.1700 0.6800 M SMT 1 OCH3 M SBV 1 14 -0.1500 -0.5600 M SAL 2 2 17 18 M SBL 2 1 15 M SDI 2 4 1.7900 0.0500 1.5700 -0.1600 M SMT 2 OCH3 M SBV 2 15 0.4000 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00233883 > ALDRICH > 678023 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 3.5563 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 -0.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -0.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 -1.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -1.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 9 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 G 9 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -0.5300 0.2400 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059261 > ALDRICH > 680893 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002151 > ALDRICH > B72809 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.6285 1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -1.5257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 1.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042296 > ALDRICH > 337250 > - > - > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003869 > ALDRICH > B73201 > - > - > - > - > 16247759 $$$$ 17 18 0 0 0 1 V2000 1.0276 0.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.9828 0.0000 O 0 0 0 0 0 0 0 0 0 2.0517 0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 1.0276 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0241 0.3897 0.0000 C 0 0 0 0 0 0 0 0 0 3.0862 0.3897 0.0000 C 0 0 0 0 0 0 0 0 0 2.0517 2.1621 0.0000 O 0 0 0 0 0 0 0 0 0 2.0517 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0517 0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0241 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 3.0862 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0759 0.3897 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0517 2.1621 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.0517 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 4.1034 -1.4034 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.0759 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1103 -1.4034 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 1 0 0 0 11 15 1 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 8 11 2 0 0 0 14 16 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00800992 > ALDRICH > 524190 > - > - > - > - > 16247759 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 5.4643 -3.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -2.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 -1.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -2.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -3.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -3.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 -4.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -3.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -3.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 -3.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -4.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -4.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0231 -5.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5425 -4.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5425 -4.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0231 -3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -4.2696 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4261 -3.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -4.5686 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 1 1 0 0 0 0 9 20 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 14 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 G 20 9 NO2 M CHG 2 20 1 22 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 20 21 22 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075055 > ALDRICH > 335401 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 7 8 1 0 6 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002334 > ALDRICH > 258598 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 2 0 2 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002241 > ALDRICH > A34007 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002179 > ALDRICH > 137723 > - > - > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004113 > ALDRICH > 164267 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013963 > ALDRICH > 281409 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.6025 -7.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 -6.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 -5.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -5.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -6.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -5.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0387 -5.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 -4.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -8.0254 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3145 -8.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -8.4365 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 3 2 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 1 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 5.3900 -7.7500 5.8000 -7.7500 M SMT 1 NO2 M SBV 1 7 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007695 > ALDRICH > A70402 > FLUKA > 08910 > - > - > 16247759 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 4.9219 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 -3.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -4.2490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 -4.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 -4.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 -4.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 -4.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 -2.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 -1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -2.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 15 1 0 0 0 0 4 7 1 0 0 0 0 3 9 1 0 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00034070 > ALDRICH > 273066 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.2399 0.9448 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 1.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -1.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128891 > ALDRICH > 437336 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 1 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -4.6958 6.1023 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010300 > ALDRICH > 246417 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 4 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007875 > ALDRICH > A48407 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 5 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002255 > ALDRICH > 197572 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7019 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.3897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 5 3 2 0 5 6 1 0 5 7 1 0 4 6 2 0 3 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007693 > ALDRICH > 144916 > - > - > - > - > 16247759 $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 -3.5699 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 11 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191242 > ALDRICH > 372129 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002395 > ALDRICH > P53802 > - > - > - > - > 16247759 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 5.8000 -2.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -2.9042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -3.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -3.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -3.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -3.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -2.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -3.5396 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3965 -2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -2.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -3.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -3.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 -2.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 13 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 12 15 1 0 0 0 0 11 12 1 0 0 0 0 8 17 1 0 0 0 0 5 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012997 > ALDRICH > 142263 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.8807 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 -2.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 -2.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -3.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 -3.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 G 9 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.5300 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070797 > ALDRICH > 528943 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.0785 2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 1.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 2.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -0.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008885 > ALDRICH > D126608 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010315 > ALDRICH > 290408 > - > - > - > - > 16247759 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.9065 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4261 -2.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -2.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 -4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 3 8 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035704 > ALDRICH > 179868 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0501 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002314 > ALDRICH > 196371 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0501 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002314 > ALDRICH > 349518 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.0721 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 -2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.4573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 -3.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075030 > ALDRICH > 334227 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.0721 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 -2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -4.0562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.4573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042583 > ALDRICH > 306622 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.1780 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 0.5160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8925 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.3062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 2 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 1.0680 -0.2055 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043909 > ALDRICH > 423289 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.3019 -7.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 -6.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 -6.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 -5.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -6.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -6.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 -5.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 -4.9175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -7.4048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1494 -6.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -8.2325 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 3 2 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 5.0000 -7.0800 5.2000 -7.4300 M SMT 1 NO2 M SBV 1 7 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007692 > ALDRICH > A70607 > FLUKA > 08930 > - > - > 16247759 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 11 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002384 > ALDRICH > H25808 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -3.2644 3.9703 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017537 > ALDRICH > 534595 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.6488 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002327 > ALDRICH > I10201 > FLUKA > 58020 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.1963 -8.0334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2106 -7.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 -6.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 -6.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9412 -6.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 -5.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 -4.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 -5.6269 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 -5.5638 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8241 -4.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -5.9749 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 6 8 1 0 0 0 0 6 5 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 1 2 1 0 0 0 0 3 2 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 7 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 5.1600 -5.5200 4.9400 -5.8700 M SMT 1 NO2 M SBV 1 8 0.7000 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007101 > ALDRICH > 225436 > FLUKA > 36065 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0001 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 5 6 1 0 4 6 2 0 1 7 1 0 3 8 1 0 2 9 1 0 6 10 1 0 3 5 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002228 > ALDRICH > T78603 > FLUKA > 92690 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.1162 -5.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -6.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -7.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -6.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -5.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -5.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -4.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 -7.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -5.4654 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0208 -4.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 -5.8765 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 1.8800 -5.7700 1.6700 -5.4200 M SMT 1 NO2 M SBV 1 7 -0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007125 > ALDRICH > 160741 > FLUKA > 73457 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.4542 -3.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 -4.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -3.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 -2.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 -1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 -5.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4566 -0.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 8 11 1 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 G 10 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 10 M SBL 1 1 8 M SDI 1 4 6.6500 -0.8300 6.2500 -0.8300 M SMT 1 OCH3 M SBV 1 8 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009285 > ALDRICH > I17206 > FLUKA > 58850 > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002302 > RIEDEL > 15709 > - > - > - > - > 16247759 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.3682 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 0.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 4 2 2 0 3 5 1 0 5 6 2 0 1 7 1 0 2 8 1 0 7 9 2 0 9 10 1 0 8 10 2 0 4 6 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004067 > ALDRICH > 130109 > FLUKA > 70452 > RIEDEL > 15805 > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 6 9 1 0 3 10 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002157 > ALDRICH > 196789 > - > - > - > - > 16247759 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.1252 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.2988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7825 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 4 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 ^CF3 M SBV 1 8 -4.0943 7.0032 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 12 13 14 M SBL 2 1 12 M SMT 2 NO2 M SBV 2 12 -2.6703 6.5921 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009791 > ALDRICH > 238759 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3596 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -1.2205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 2 0 5 6 1 0 6 7 2 0 4 7 1 0 8 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002256 > ALDRICH > C62808 > FLUKA > 25840 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0371 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 -0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 1.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 6 1 0 3 4 2 0 1 5 1 0 2 6 1 0 1 7 1 0 2 8 1 0 7 9 2 0 9 10 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002250 > ALDRICH > A34805 > FLUKA > 06052 > - > - > 16247759 $$$$ 20 23 0 0 0 0 0 0 0 0 1 V2000 -2.5490 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4418 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 0.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 1.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -1.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 -0.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -1.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 11 2 1 0 11 3 1 1 12 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 11 12 1 0 4 13 1 1 6 14 1 6 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168143 > ALDRICH > 393479 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 4 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007874 > ALDRICH > 323926 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.9762 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -1.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -2.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -3.7740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -4.3729 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042426 > ALDRICH > 337285 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.1226 -2.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 -3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -3.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -3.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 -2.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -2.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 -2.2683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5848 -4.0808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6312 -3.4935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075400 > ALDRICH > 347809 > - > - > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.1545 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 8 9 10 11 12 13 14 15 M SBL 1 1 8 M SMT 1 CH3(CH2)5CH2^O M SBV 1 8 -3.9564 7.0614 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002338 > ALDRICH > 222070 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010614 > ALDRICH > 302465 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 6.1278 -2.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -3.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 -3.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 -3.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 -2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6487 -2.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 -2.5687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6436 -3.7776 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040939 > ALDRICH > 380350 > - > - > - > - > 16247759 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 1.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 2 2 0 12 13 1 0 13 14 2 0 14 3 1 0 13 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082298 > ALDRICH > 211281 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.3875 1.3263 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.3263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002319 > ALDRICH > B62005 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7132 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 4 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002229 > ALDRICH > T78700 > FLUKA > 92693 > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.2362 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002253 > ALDRICH > 101079 > FLUKA > 18000 > - > - > 16247759 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.6705 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 1.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 -1.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 3 5 1 0 1 6 1 0 3 7 1 0 4 8 2 0 4 9 1 0 6 10 2 0 10 11 1 0 8 12 1 0 9 13 2 0 13 14 1 0 7 11 2 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002242 > ALDRICH > 13761 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7019 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -1.2147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 5 3 2 0 5 6 1 0 5 7 1 0 4 6 2 0 3 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043922 > ALDRICH > 225088 > FLUKA > 08334 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0018 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -0.8199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -0.8246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002168 > ALDRICH > 162442 > FLUKA > 24650 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 6 9 1 0 0 0 4 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002317 > ALDRICH > 260037 > - > - > - > - > 16247759 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.9649 -6.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 -6.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -5.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -7.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -4.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -8.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -5.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -7.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -6.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -6.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -8.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 2 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 10 12 2 0 0 0 0 4 6 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003976 > ALDRICH > 174556 > FLUKA > 65123 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.9906 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 -5.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 -7.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 -4.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 -8.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 -5.6670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9083 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 4 6 2 0 0 0 0 1 9 1 0 0 0 0 2 1 2 0 0 0 0 9 10 1 0 0 0 0 1 3 1 0 0 0 0 9 11 1 0 0 0 0 2 4 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002381 > ALDRICH > B97208 > FLUKA > 20290 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6023 -6.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 -7.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -6.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 -5.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 -4.8992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 -5.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7506 -7.3855 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4631 -6.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -8.2133 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 4 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 6.4000 -7.4100 6.6100 -7.0600 M SMT 1 NO2 M SBV 1 7 -0.7300 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007241 > ALDRICH > 106941 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.0721 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 -2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -4.0562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.4573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002257 > ALDRICH > 233285 > - > - > - > - > 16247759 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 1.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 12 6 1 0 12 11 1 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003808 > ALDRICH > A406 > - > - > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.9311 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -6.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -3.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6557 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -6.7440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6286 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -6.8079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 8 4 CF3 G 12 2 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 8 9 10 11 M SBL 1 1 1 M SDI 1 4 6.7200 -6.4300 6.9300 -6.0700 M SMT 1 CF3 M SBV 1 1 -0.7100 0.4100 M SAL 2 4 12 13 14 15 M SBL 2 1 2 M SDI 2 4 4.3500 -6.0700 4.5500 -6.4300 M SMT 2 CF3 M SBV 2 2 0.7100 0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000386 > ALDRICH > 247081 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3286 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 0.8228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 -0.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 1.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -1.2083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0407 -0.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -1.6194 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 2 4 1 0 1 5 1 0 3 6 1 0 5 7 2 0 3 8 2 0 7 8 1 0 1 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -12.9257 8.0138 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010875 > ALDRICH > 297003 > FLUKA > 08907 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2665 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -7.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -4.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -8.0140 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6919 -8.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -8.4251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4048 -7.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 4 2 0 0 0 0 5 11 1 0 0 0 0 G 8 6 NO2 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 5 M SDI 1 4 5.7700 -7.7300 6.1800 -7.7300 M SMT 1 NO2 M SBV 1 5 0.0000 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007333 > ALDRICH > M62654 > FLUKA > 91362 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 3 9 1 0 0 0 4 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002161 > ALDRICH > 153478 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002363 > ALDRICH > 178470 > - > - > - > - > 16247759 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.5351 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 -3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 -2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 -3.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6867 -2.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -3.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -3.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 12 13 1 0 0 0 0 G 12 10 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 11 M SDI 1 4 3.5100 -3.4300 3.7200 -3.7800 M SMT 1 OCH3 M SBV 1 11 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00088677 > ALDRICH > 65125 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.7769 1.4557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -1.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 1.6236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007694 > ALDRICH > C44400 > - > - > - > - > 16247759 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.2168 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -2.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -3.6990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6990 -2.5010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2935 -3.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 -4.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 -4.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -3.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 2 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 G 16 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274238 > ALDRICH > 447323 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3267 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 0.7734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 1.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 1 5 1 0 3 6 2 0 6 7 1 0 2 8 1 0 6 9 1 0 4 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007699 > ALDRICH > 144908 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3394 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 1.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 2 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 5 8 2 0 3 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002187 > ALDRICH > 250910 > FLUKA > 15911 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 1 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061216 > ALDRICH > 345806 > - > - > - > - > 16247759 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 6.8833 -5.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 -5.8042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1448 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1448 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -6.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -7.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 -6.8569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -4.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143110 > ALDRICH > 385743 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.3019 -7.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 -6.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 -6.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 -5.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -6.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -6.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 -5.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 -4.9175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -7.4048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1494 -6.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -8.2325 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 3 2 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 5.0000 -7.0800 5.2000 -7.4300 M SMT 1 NO2 M SBV 1 7 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007692 > ALDRICH > 303585 > FLUKA > 08930 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002307 > ALDRICH > D175706 > FLUKA > 41380 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002307 > ALDRICH > 144134 > FLUKA > 41380 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 8 9 1 0 9 10 2 0 3 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192169 > ALDRICH > 390828 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002237 > ALDRICH > D174807 > FLUKA > 41330 > - > - > 16247759 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001739 > FLUKA > 87650 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002261 > ALDRICH > I10007 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 2 8 1 0 8 9 2 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002248 > ALDRICH > 194883 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1385 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 1 0 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 ^OCH3 M SBV 2 11 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024247 > ALDRICH > 387711 > - > - > - > - > 16247759 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.6800 -7.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -6.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -5.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 -5.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 -5.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 -6.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 -4.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -5.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 -5.5151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1124 -4.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 -5.9263 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6800 -7.9960 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3920 -8.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 -8.4071 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 9 3 NO2 G 12 1 NO2 M CHG 4 9 1 11 -1 12 1 14 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 9 10 11 M SBL 1 1 4 M SDI 1 4 6.9700 -5.8200 6.7600 -5.4700 M SMT 1 NO2 M SBV 1 4 -0.7100 -0.4100 M SAL 2 3 12 13 14 M SBL 2 1 5 M SDI 2 4 5.4700 -7.7100 5.8800 -7.7100 M SMT 2 NO2 M SBV 2 5 0.0000 0.8300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007105 > ALDRICH > 197106 > FLUKA > 42120 > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.7792 -2.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -3.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 -3.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -3.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -2.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 -2.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -2.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -3.4445 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2988 -3.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 -3.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -3.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025183 > ALDRICH > 412589 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.1115 -2.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 -2.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -2.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 -2.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 -2.5571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 -3.7571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 -3.7571 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070751 > ALDRICH > 369071 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002227 > ALDRICH > D174009 > FLUKA > 41300 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002237 > ALDRICH > D174602 > FLUKA > 41330 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 3 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002233 > ALDRICH > D174203 > FLUKA > 41310 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 3 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002233 > ALDRICH > 383740 > FLUKA > 41310 > - > - > 16247759 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.3191 -5.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 -5.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 -5.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 -7.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 -4.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -5.5538 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6230 -4.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -5.9649 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4104 -5.5538 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4104 -4.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1225 -5.9649 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0180 -7.9717 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7301 -8.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 -8.3828 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 4 14 1 0 0 0 0 2 3 1 0 0 0 0 1 3 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 7 1 0 0 0 0 2 5 2 0 0 0 0 1 8 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 11 2 NO2 G 8 1 NO2 G 14 4 NO2 M CHG 6 8 1 10 -1 11 1 13 -1 14 1 16 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 3 11 12 13 M SBL 1 1 1 M SDI 1 4 7.2700 -5.8600 7.0700 -5.5100 M SMT 1 NO2 M SBV 1 1 -0.6900 -0.4200 M SAL 2 3 8 9 10 M SBL 2 1 14 M SDI 2 4 4.9500 -5.5100 4.7400 -5.8600 M SMT 2 NO2 M SBV 2 14 0.6900 -0.4200 M SAL 3 3 14 15 16 M SBL 3 1 2 M SDI 3 4 5.8100 -7.7000 6.2200 -7.7000 M SMT 3 NO2 M SBV 3 2 0.0000 0.8000 M SDS EXP 3 1 2 3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007102 > ALDRICH > 239801 > FLUKA > 80452 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.2522 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -5.6106 4.3825 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008654 > ALDRICH > E51791 > - > - > - > - > 16247759 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.0603 0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002347 > ALDRICH > 424625 > FLUKA > 54900 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002328 > SIGMA-ALDRICH > A7085 > FLUKA > 00370 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008193 > ALDRICH > T90344 > FLUKA > 93810 > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3580 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 0.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 0.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 -0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 2 7 1 0 4 6 2 0 1 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 5 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 t-Bu M SBV 1 8 -0.0112 0.8105 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -0.6873 -0.3968 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040484 > ALDRICH > 20021 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3580 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 0.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 0.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 -0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 2 7 1 0 4 6 2 0 1 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 5 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 t-Bu M SBV 1 8 -0.0112 0.8105 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -0.6873 -0.3968 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040484 > ALDRICH > 167371 > - > - > - > - > 16247759 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 0.7234 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 1.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 1.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -1.4237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 2.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -2.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 1 2 0 4 5 2 0 1 5 1 0 4 6 1 0 1 7 1 0 2 8 1 0 4 9 1 0 7 10 1 0 8 11 1 0 9 12 1 0 3 13 1 0 10 14 1 0 10 15 1 0 11 16 1 0 11 17 1 0 12 18 1 0 12 19 1 0 2 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008330 > ALDRICH > T58203 > FLUKA > 93331 > - > - > 16247759 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 0.7234 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 1.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 1.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -1.4237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 2.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -2.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 1 2 0 4 5 2 0 1 5 1 0 4 6 1 0 1 7 1 0 2 8 1 0 4 9 1 0 7 10 1 0 8 11 1 0 9 12 1 0 3 13 1 0 10 14 1 0 10 15 1 0 11 16 1 0 11 17 1 0 12 18 1 0 12 19 1 0 2 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008330 > ALDRICH > 374555 > FLUKA > 93331 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.1834 -6.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1834 -5.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -7.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1834 -7.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -7.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 -6.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -6.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 2 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002185 > FLUKA > 50880 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 1 3 1 0 1 4 2 0 1 5 1 0 5 6 2 0 4 7 1 0 2 8 1 0 2 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007869 > ALDRICH > A71328 > FLUKA > 09160 > - > - > 16247759 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -8.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -7.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 7 6 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012902 > ALDRICH > 65390 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7834 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -1.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002263 > ALDRICH > A7205 > FLUKA > 00350 > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.3673 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 7 1 0 0 0 1 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009953 > ALDRICH > 246875 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 1 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 ^NO2 M SBV 1 8 -6.4858 4.2460 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 11 12 13 M SBL 2 1 11 M SMT 2 NO2 M SBV 2 11 -5.0618 4.2460 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007115 > ALDRICH > D198501 > RIEDEL > 33141 > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3596 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 0.4067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 2 0 5 6 1 0 6 7 2 0 4 7 1 0 3 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002159 > ALDRICH > 185779 > FLUKA > 25820 > - > - > 16247759 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005827 > ALDRICH > S3003 > FLUKA > 85070 > SIGMA > S8518 > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3639 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 1.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 2 0 2 5 1 0 1 6 1 0 7 8 2 0 4 8 1 0 5 9 1 0 5 10 1 0 8 11 1 0 3 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002309 > FLUKA > 89330 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0015 1.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.6445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 2 0 5 6 1 0 6 7 2 0 4 7 1 0 8 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002318 > ALDRICH > C62816 > FLUKA > 25850 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3509 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -1.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 2 6 1 0 5 7 1 0 5 8 1 0 1 9 1 0 4 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007871 > ALDRICH > 144894 > FLUKA > 08329 > - > - > 16247759 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 9 1 0 0 0 5 7 1 0 0 0 4 13 1 0 0 0 2 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011644 > ALDRICH > B1378 > FLUKA > 34750 > - > - > 16247759 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.7750 -7.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -7.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -6.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -7.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -6.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -4.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012996 > FLUKA > 09170 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 1 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 ^NO2 M SBV 1 8 -6.4858 4.2460 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 11 12 13 M SBL 2 1 11 M SMT 2 NO2 M SBV 2 11 -5.0618 4.2460 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007115 > ALDRICH > 42170 > RIEDEL > 33141 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 ^NO2 M SBV 1 8 -6.1850 3.2577 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007331 > ALDRICH > 241326 > FLUKA > 73562 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 ^NO2 M SBV 1 8 -6.1850 3.2577 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007331 > ALDRICH > 425753 > FLUKA > 73562 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 6.2591 -6.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -6.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5543 -5.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9839 -5.6157 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -4.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -6.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -7.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 -8.0537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 6 8 2 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 6 7 1 0 0 0 0 9 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002169 > ALDRICH > 105953 > FLUKA > 36130 > - > - > 16247759 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002143 > SIGMA-ALDRICH > 16016 > FLUKA > 77612 > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.2362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002254 > ALDRICH > F13002 > FLUKA > 47271 > - > - > 16247759 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.0101 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 4 2 2 0 3 5 1 0 5 6 2 0 3 7 1 0 1 8 1 0 2 9 1 0 8 10 2 0 10 11 1 0 9 11 2 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003930 > SIGMA-ALDRICH > 70442 > RIEDEL > 35825 > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 1 3 1 0 1 4 2 0 1 5 1 0 5 6 2 0 4 7 1 0 2 8 1 0 2 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007869 > ALDRICH > 245992 > FLUKA > 09160 > - > - > 16247759 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002143 > SIGMA-ALDRICH > 242322 > FLUKA > 77612 > - > - > 16247759 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002143 > SIGMA-ALDRICH > 77614 > FLUKA > 77612 > - > - > 16247759 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -8.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -7.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 7 6 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012902 > ALDRICH > 164313 > - > - > - > - > 16247759 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.0101 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 4 2 2 0 3 5 1 0 5 6 2 0 3 7 1 0 1 8 1 0 2 9 1 0 8 10 2 0 10 11 1 0 9 11 2 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003930 > SIGMA-ALDRICH > N2780 > RIEDEL > 35825 > - > - > 16247759 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -8.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 7 6 2 0 0 0 0 4 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012901 > FLUKA > 93820 > - > - > - > - > 16247759 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.0101 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 4 2 2 0 3 5 1 0 5 6 2 0 3 7 1 0 1 8 1 0 2 9 1 0 8 10 2 0 10 11 1 0 9 11 2 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003930 > SIGMA-ALDRICH > N0875 > RIEDEL > 35825 > - > - > 16247759 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.0603 0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002347 > ALDRICH > 134341 > FLUKA > 54900 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -5.3319 4.4179 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011688 > ALDRICH > N19702 > FLUKA > 73542 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.5826 -2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 -2.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -2.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 -2.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -3.0103 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -2.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -1.1966 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5644 -1.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -1.4955 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 6 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 0.0100 -0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035925 > ALDRICH > 530387 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0015 1.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.6445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 2 0 5 6 1 0 6 7 2 0 4 7 1 0 8 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002318 > ALDRICH > 185787 > FLUKA > 25850 > - > - > 16247759 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 4.4451 -3.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 -2.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1671 -4.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 -2.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8763 -3.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 -2.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5642 -2.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1358 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 -3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -2.5510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2943 -3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9608 -2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -1.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 -1.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 11 1 0 0 0 0 6 15 1 0 0 0 0 3 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 G 11 2 t-Bu G 7 4 t-Bu M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 11 12 13 14 M SBL 1 1 13 M SDI 1 4 4.0300 -2.5000 3.8300 -2.8600 M SMT 1 t-Bu M SBV 1 13 0.7300 -0.4000 M SAL 2 4 7 8 9 10 M SBL 2 1 9 M SDI 2 4 6.4200 -2.8000 6.2200 -2.4500 M SMT 2 t-Bu M SBV 2 9 -0.7100 -0.4300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008824 > ALDRICH > 251062 > FLUKA > 34713 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0215 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 1 5 1 0 2 6 1 0 3 7 1 0 3 8 1 0 7 9 1 0 5 10 2 0 10 11 1 0 6 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002225 > ALDRICH > B99006 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.4485 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -8.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -4.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 -5.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002378 > ALDRICH > 302880 > FLUKA > 65088 > - > - > 16247759 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 2.1447 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002333 > ALDRICH > 272930 > FLUKA > 54029 > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 1 3 1 0 1 4 2 0 1 5 1 0 4 6 1 0 5 7 2 0 2 8 1 0 2 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002316 > ALDRICH > F13207 > FLUKA > 00661 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0013 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 0.4068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 0.4068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 1 0 7 9 1 0 2 8 1 0 3 9 2 0 7 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002158 > ALDRICH > 264466 > FLUKA > 36945 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 3.7740 -4.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -3.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 -3.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 -3.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 -5.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 -4.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 -2.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 -5.0541 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3287 -4.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -5.8819 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9218 -3.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 1 8 1 0 0 0 0 4 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 6 2 0 0 0 0 1 5 2 0 0 0 0 11 12 1 0 0 0 0 G 8 1 NO2 G 11 4 OCH3 M CHG 2 8 1 10 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 8 9 10 M SBL 1 1 4 M SDI 1 4 3.1800 -4.7300 3.3900 -5.0800 M SMT 1 NO2 M SBV 1 4 0.7200 0.4300 M SAL 2 2 11 12 M SBL 2 1 5 M SDI 2 4 5.7800 -3.6900 5.5700 -3.3300 M SMT 2 OCH3 M SBV 2 5 -0.7200 -0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015561 > ALDRICH > 329274 > FLUKA > 65136 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0215 -0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 3 5 2 0 4 6 2 0 6 7 1 0 3 8 1 0 2 9 1 0 1 10 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002305 > ALDRICH > 331384 > FLUKA > 92712 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3509 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 1.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 3 8 1 0 8 9 1 0 5 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002311 > ALDRICH > 281417 > FLUKA > 04688 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4266 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002249 > ALDRICH > E44000 > FLUKA > 04680 > - > - > 16247759 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 6 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 t-Bu M SBV 1 8 -3.5849 5.6161 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 12 13 14 15 M SBL 2 1 12 M SMT 2 ^t-Bu M SBV 2 12 -5.0089 5.6161 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 16 17 18 19 M SBL 3 1 16 M SMT 3 t-Bu M SBV 3 16 -4.2969 6.0272 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008821 > ALDRICH > T49409 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.2858 1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -1.6319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004604 > ALDRICH > 145467 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7119 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002393 > ALDRICH > E44205 > FLUKA > 04700 > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002368 > ALDRICH > 290823 > FLUKA > 75070 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7132 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.2362 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.2362 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002259 > ALDRICH > D70600 > - > - > - > - > 16247759 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 8 5 1 0 7 9 1 0 9 10 1 0 10 8 1 0 3 11 1 0 11 12 1 0 12 13 1 0 13 7 1 0 6 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006918 > FLUKA > 55455 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3465 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 0.4025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 1.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 1 5 1 0 2 6 1 0 7 8 1 0 5 8 2 0 6 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002155 > ALDRICH > F12804 > FLUKA > 47260 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002336 > ALDRICH > B87806 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3596 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 0.4067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 2 0 5 6 1 0 6 7 2 0 4 7 1 0 3 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002159 > ALDRICH > C62794 > FLUKA > 25820 > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.0101 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 2 4 2 0 3 5 1 0 5 6 2 0 3 7 1 0 4 8 1 0 2 9 1 0 1 10 1 0 11 12 1 0 10 12 2 0 9 11 2 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003974 > ALDRICH > C57804 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0114 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -1.6387 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 1 7 1 0 6 8 1 0 2 9 1 0 3 10 1 0 4 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002324 > ALDRICH > C38303 > FLUKA > 24380 > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 1 3 1 0 1 4 2 0 1 5 1 0 5 6 2 0 4 7 1 0 2 8 1 0 2 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007869 > ALDRICH > 60034 > FLUKA > 09160 > - > - > 16247759 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 2.1447 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002333 > ALDRICH > 158348 > FLUKA > 54029 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.2039 -7.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8914 -6.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 -6.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 -5.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1895 -5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -4.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -5.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5933 -5.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -5.9327 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -7.9896 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9276 -8.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 -8.4007 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 5 4 2 0 0 0 0 8 4 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 2 1 2 0 0 0 0 1 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 1 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 5.0000 -7.7100 5.4100 -7.7000 M SMT 1 NO2 M SBV 1 8 -0.0100 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007340 > ALDRICH > 162906 > FLUKA > 56011 > - > - > 16247759 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 8.2625 -6.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -6.4583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 -6.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -5.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 -6.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -6.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -6.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 -5.5970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -5.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -4.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -8.0666 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 -7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035472 > ALDRICH > 385794 > FLUKA > 07638 > - > - > 16247759 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 9 12 1 0 5 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003870 > ALDRICH > D41805 > - > - > - > - > 16247759 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.3018 -6.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 -6.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -5.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 -6.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 -6.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -4.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -8.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 -5.6632 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6315 -4.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 -6.0743 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4019 -5.6632 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4019 -4.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -6.0743 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 5 6 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 1 3 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 9 1 NO2 G 12 2 NO2 M CHG 4 9 1 11 -1 12 1 14 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 9 10 11 M SBL 1 1 4 M SDI 1 4 4.9500 -5.6200 4.7400 -5.9700 M SMT 1 NO2 M SBV 1 4 0.6800 -0.4100 M SAL 2 3 12 13 14 M SBL 2 1 5 M SDI 2 4 7.2700 -5.9700 7.0600 -5.6200 M SMT 2 NO2 M SBV 2 5 -0.7000 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007121 > ALDRICH > 227536 > FLUKA > 42115 > - > - > 16247759 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.6486 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 5 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002294 > ALDRICH > 262250 > FLUKA > 54895 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9739 -6.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 -7.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 -7.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 -7.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 -6.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 -6.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 -5.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -7.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1110 -6.0612 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1110 -5.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 -6.4723 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 6.9700 -6.3700 6.7600 -6.0100 M SMT 1 NO2 M SBV 1 7 -0.7100 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007111 > ALDRICH > 137790 > FLUKA > 73462 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002335 > ALDRICH > 230677 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 5 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -4.5977 5.1376 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007876 > ALDRICH > 147214 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9779 -6.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -6.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -4.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 -5.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -5.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -6.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -7.5487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -5.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 -5.0820 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6885 -4.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 -5.4931 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 4 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 5.5500 -5.3900 5.3400 -5.0300 M SMT 1 NO2 M SBV 1 7 -0.7100 -0.4300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007113 > ALDRICH > 25580 > - > - > - > - > 16247759 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 2.0811 2.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 4.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 3.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 2.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -0.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 2.5191 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -2.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -2.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -4.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051598 > ALDRICH > 394378 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 0.8266 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6487 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.8207 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 2 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002150 > ALDRICH > 137715 > FLUKA > 90730 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 2 9 1 0 0 0 1 10 1 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093915 > ALDRICH > 531642 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2200 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -2.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -3.7115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1843 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -4.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 -3.7115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2948 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 -4.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01707536 > ALDRICH > 557811 > - > - > - > - > 16247759 $$$$ 21 24 0 0 0 0 0 0 0 0 1 V2000 -2.1520 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 -0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 -0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 1.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 1.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 11 2 1 0 11 3 1 1 12 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 11 12 1 0 4 13 1 1 6 14 1 6 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 16 21 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168147 > ALDRICH > 394688 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 4 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061214 > ALDRICH > 345725 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -4.5424 4.9421 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007114 > ALDRICH > 146269 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002175 > ALDRICH > 159557 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002236 > ALDRICH > 282197 > FLUKA > 22051 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.1791 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002308 > ALDRICH > B97402 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 4 8 1 0 2 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051970 > ALDRICH > 345067 > - > - > - > - > 16247759 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.0717 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020140 > ALDRICH > 548618 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -4.4565 3.3458 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007244 > ALDRICH > 139815 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6857 -3.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -3.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2261 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6835 -2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -3.5020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1299 -3.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -4.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -1.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 -3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012299 > ALDRICH > 316423 > - > - > - > - > 16247759 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.4125 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 2 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059187 > ALDRICH > 394114 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060672 > ALDRICH > 540668 > - > - > - > - > 16247759 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.5089 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -1.1796 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2209 -0.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -1.5906 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2209 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 1.5906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 0.4676 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.1666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 ^NO2 M SBV 1 8 -3.3424 6.5806 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 11 12 13 14 M SBL 2 1 11 M SMT 2 ^CF3 M SBV 2 11 -3.3424 7.8138 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014714 > ALDRICH > N27802 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.8925 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -5.3220 4.7932 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -5.3220 3.9710 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017289 > ALDRICH > 531561 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 2 11 1 0 11 12 1 0 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 ^OCH3 M SBV 2 11 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00100932 > ALDRICH > 416096 > - > - > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.5356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 3 9 1 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 ^CF3 M SBV 1 12 -6.6724 6.0342 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00155984 > ALDRICH > 384070 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.4121 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 0.0002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 -0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -0.8254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 -1.6502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 3 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 -2.7070 2.1167 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00213793 > ALDRICH > 433357 > - > - > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.1282 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 -2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4998 -2.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4998 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036134 > ALDRICH > 384445 > - > - > - > - > 16247759 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2346 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 13 M SMT 1 NO2 M SBV 1 13 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003956 > ALDRICH > 161152 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.4726 1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 1.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 -1.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -1.6021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -0.4791 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -0.1782 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 8 9 10 11 12 M SBL 1 1 8 M SMT 1 OCF3 M SBV 1 8 -3.2737 2.0160 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040987 > ALDRICH > 346470 > - > - > - > - > 16247759 $$$$ 17 20 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 2 2 0 7 13 1 0 13 14 2 0 14 8 1 0 12 15 1 0 15 16 2 0 16 3 1 0 11 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044543 > ALDRICH > 361518 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011722 > ALDRICH > 316296 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6738 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 8 9 10 11 12 M SBL 1 1 8 M SMT 1 ^OCF3 M SBV 1 8 -5.4938 3.3538 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040988 > ALDRICH > 339865 > - > - > - > - > 16247759 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4409 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7120 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0298 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 6 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 -4.1710 2.5194 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 12 13 14 M SBL 2 1 12 M SMT 2 NO2 M SBV 2 12 -3.4590 3.7526 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024234 > ALDRICH > 124613 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 i-Pr M SBV 1 9 -8.5201 4.5361 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002184 > ALDRICH > 225398 > - > - > - > - > 16247759 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.2144 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -1.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -1.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 0.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 0.2220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 22 2 0 20 23 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013140 > ALDRICH > 15501 > FLUKA > 69750 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0706 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 -1.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 3 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007787 > ALDRICH > 225061 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 7 8 1 0 2 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002251 > ALDRICH > P53608 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.9892 0.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -2.2932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 2.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075199 > ALDRICH > 340618 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.4512 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -1.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -3.7010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4325 -3.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -3.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002300 > ALDRICH > 124281 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.6342 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -1.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 -1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007873 > ALDRICH > 126497 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0014 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 3 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041251 > ALDRICH > 184128 > - > - > - > - > 16247759 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 4.8982 -3.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 -4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -4.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -3.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 -3.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 -4.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9892 -4.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -3.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8043 -4.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3698 -3.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 -3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0608 -4.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 9 1 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010778 > ALDRICH > 299847 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7825 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042528 > ALDRICH > 345059 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 4 9 1 0 0 0 3 10 1 0 0 0 2 11 1 0 0 0 1 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002147 > ALDRICH > P1608 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 1 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00190101 > ALDRICH > 470392 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 1 8 1 0 4 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010222 > ALDRICH > 262110 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.3884 0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -1.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 -1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -1.9099 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 2.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093863 > ALDRICH > 552224 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002222 > ALDRICH > 219797 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 1 9 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070752 > ALDRICH > 579467 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 1 8 1 0 0 0 3 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002315 > ALDRICH > B64202 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.0007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 2 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -4.0770 4.5296 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007341 > ALDRICH > C54902 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 9 1 0 0 0 0 8 2 1 0 0 0 0 9 3 2 0 0 0 0 8 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631574 > ALDRICH > 590169 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.4670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 1 9 1 0 8 10 1 0 8 11 1 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007698 > ALDRICH > 193283 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.3372 -2.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8213 -2.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 -3.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 -2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3746 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 -3.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7670 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 -4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002375 > ALDRICH > 135283 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0028 2.3001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075082 > ALDRICH > 336572 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.8925 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.7215 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -3.7536 3.1192 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070774 > ALDRICH > 389498 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.4999 0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 1.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -1.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007878 > ALDRICH > 225053 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -2.0434 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 -0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 3.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -2.6599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -1.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427127 > ALDRICH > 552488 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3471 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 0.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -1.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 5 8 1 0 0 0 1 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -4.1163 3.2912 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075140 > ALDRICH > 338575 > - > - > - > - > 16247759 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.8236 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.0705 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 11 13 1 0 0 0 10 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00094724 > ALDRICH > 633496 > - > - > - > - > 16247759 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 3.0235 -1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 -2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 -2.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 -2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 -1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 -1.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 2.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 2.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 2.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 2.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 2.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 2.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 2.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 1 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SBL 1 1 8 M SMT 1 CH3(CH2)13CH^2 M SBV 1 8 -3.2477 6.4127 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002310 > ALDRICH > P4402 > - > - > - > - > 16247759 $$$$ 26 29 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 4 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 4 1 0 0 0 3 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 3 1 0 0 0 2 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 2 1 0 0 0 23 26 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002364 > ALDRICH > 108545 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019976 > ALDRICH > 556300 > - > - > - > - > 16247759 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 8 12 1 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 14 15 1 0 0 0 9 16 1 0 0 0 9 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041929 > ALDRICH > 372099 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3020 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020047 > FLUKA > 20330 > - > - > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041826 > ALDRICH > 376469 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.0566 -3.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 -3.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1196 -2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -3.4020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5008 -3.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -3.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010704 > ALDRICH > 316431 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.0527 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -3.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -4.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -3.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -3.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 -3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 -2.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -4.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -3.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -3.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -3.3708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -3.3667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060277 > ALDRICH > 668613 > - > - > - > - > 16247759 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.2195 0.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 -1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 -1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 -1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039521 > ALDRICH > 372102 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00186187 > ALDRICH > 655899 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.0689 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -3.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 -2.2615 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 -2.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -4.0583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07783710 > ALDRICH > 675857 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 2 8 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411376 > ALDRICH > 646105 > - > - > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.5534 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 3 8 1 0 9 10 1 0 9 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 7 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411300 > ALDRICH > 635960 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3566 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 0.4143 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 0.4143 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0710 1.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 0.0033 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 1 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 -6.4645 4.7936 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683216 > ALDRICH > 643378 > FLUKA > 67211 > - > - > 16247759 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 1 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 1 1 0 0 0 5 13 1 0 0 0 7 14 1 0 0 0 6 15 1 0 0 0 3 16 1 0 0 0 4 17 1 0 0 0 8 18 1 0 0 0 9 19 1 0 0 0 10 20 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134468 > ALDRICH > 377988 > - > - > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.0692 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 1.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 9 M SMT 1 Boc M SBV 1 9 -5.7198 5.5538 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798070 > ALDRICH > 635952 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.5106 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 1.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 0.2084 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.5263 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5380 2.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 2.1153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 5 11 1 0 0 0 0 3 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 5 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 5 M SMT 1 NO2 M SBV 1 5 0.0200 -0.6700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797984 > ALDRICH > 653705 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 2 9 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -2.9833 4.5912 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013372 > ALDRICH > 322504 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.0380 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -0.6605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 11 7 1 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012561 > ALDRICH > 133477 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 3 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01734013 > ALDRICH > 422908 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 4 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010675 > ALDRICH > 284351 > - > - > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 5 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004031 > ALDRICH > 536911 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 4 9 1 0 0 0 2 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -3.7198 4.1186 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007334 > ALDRICH > D42178 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075092 > ALDRICH > 337358 > - > - > - > - > 16247759 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.2002 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2394 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2394 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 -3.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7572 -2.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 -2.5573 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 5 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08446910 > ALDRICH > 695351 > - > - > - > - > 16247759 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 2 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001734 > ALDRICH > T13404 > - > - > - > - > 16247759 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 1 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 8 14 1 0 0 0 8 15 1 0 0 0 8 16 1 0 0 0 9 17 1 0 0 0 9 18 1 0 0 0 9 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075575 > ALDRICH > 372110 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002152 > ALDRICH > 252018 > FLUKA > 34269 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4266 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.8235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002264 > ALDRICH > D144002 > FLUKA > 39260 > - > - > 16247759 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.4190 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.3889 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 1.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 10 13 1 0 10 14 1 0 10 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06200713 > ALDRICH > 637181 > - > - > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7233 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009952 > ALDRICH > 246867 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129679 > ALDRICH > 652024 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.9513 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -4.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -4.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002382 > ALDRICH > 275239 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -4.6449 2.6641 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070773 > ALDRICH > 412007 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6464 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8243 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 4 9 1 0 0 0 2 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -3.7198 4.1186 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007335 > ALDRICH > 145416 > - > - > - > - > 16247759 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 6 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003543 > ALDRICH > 269980 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 ^CF3 M SBV 1 9 -3.8365 2.3331 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019995 > ALDRICH > 365807 > - > - > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003964 > ALDRICH > 162841 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.8925 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.7215 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -3.6462 2.6035 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051937 > ALDRICH > 533637 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070639 > ALDRICH > 273198 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.8127 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -2.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -3.7552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -4.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -1.9615 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8501 -2.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 -2.2604 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 6 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 0.0000 -0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042255 > ALDRICH > 341533 > - > - > - > - > 16247759 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.5628 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2748 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8662 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 1 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -2.8502 1.6765 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 11 12 13 14 M SBL 2 1 11 M SMT 2 ^t-Bu M SBV 2 11 -3.5622 2.4986 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191888 > ALDRICH > 412600 > - > - > - > - > 16247759 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.2144 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -1.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -1.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 0.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 0.2220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 22 2 0 20 23 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013140 > ALDRICH > 129720 > FLUKA > 69750 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002369 > ALDRICH > 153842 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010822 > ALDRICH > 279552 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7587 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.0943 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 11 8 1 0 0 0 8 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 10 6 1 0 0 0 6 7 2 0 0 0 7 3 1 0 0 0 7 9 1 0 0 0 5 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012562 > ALDRICH > 133485 > - > - > - > - > 16247759 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.4215 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 8 M SMT 1 CH3(CH2)4CH2^O M SBV 1 8 -4.9354 5.2608 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002337 > ALDRICH > 222127 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 3 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043910 > ALDRICH > C61208 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 2 8 1 0 1 9 1 0 6 10 1 0 5 11 1 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002148 > ALDRICH > 277088 > - > - > - > - > 16247759 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.1630 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5920 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5920 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 -7.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -5.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 G 12 5 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OMe M SBV 1 12 -0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00029345 > ALDRICH > 634859 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 2 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042427 > ALDRICH > 51092 > FLUKA > 65987 > - > - > 16247759 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.2144 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -1.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -1.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 0.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 0.2220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 22 2 0 20 23 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013140 > ALDRICH > 320013 > FLUKA > 69750 > - > - > 16247759 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.0719 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -3.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1503 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1503 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -2.5583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6681 -2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 1 1 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 3 1 0 0 0 0 6 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00792448 > ALDRICH > 695378 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.9981 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 -2.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 -3.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -3.7010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077451 > ALDRICH > 683302 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.1264 -2.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -3.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -3.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -3.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 -2.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -3.6861 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 -3.7123 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6271 -4.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1580 -3.4188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 2 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 6 M SMT 1 NO2 M SBV 1 6 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082540 > ALDRICH > 309877 > - > - > - > - > 16247759 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 1 2 0 0 0 3 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 3 2 0 0 0 2 14 1 0 0 0 2 15 1 0 0 0 11 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002365 > ALDRICH > C87800 > - > - > - > - > 16247759 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.2002 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2394 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2394 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 -3.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7572 -2.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 -2.5573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 5 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00125839 > ALDRICH > 695343 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.2866 -2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 -3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -3.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 -3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 -2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -2.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -1.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -2.1823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -3.3802 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -3.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -3.3802 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -2.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002162 > ALDRICH > P2604 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.5866 -3.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 -4.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 -4.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -4.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -3.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 -3.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 -2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 -4.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6609 -4.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002267 > ALDRICH > 328456 > FLUKA > 83632 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0100 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 1 4 1 0 5 6 1 0 3 6 2 0 2 7 1 0 3 8 1 0 2 9 1 0 5 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002240 > ALDRICH > D174904 > FLUKA > 41345 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0100 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 1 4 1 0 5 6 1 0 3 6 2 0 2 7 1 0 3 8 1 0 2 9 1 0 5 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002240 > ALDRICH > D175005 > FLUKA > 41345 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4295 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 3 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 8 11 1 0 5 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002265 > ALDRICH > 102091 > FLUKA > 31880 > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007690 > ALDRICH > A71301 > FLUKA > 09120 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009715 > ALDRICH > 233269 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002304 > ALDRICH > D175404 > FLUKA > 41361 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 1.0190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 1.0190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4217 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7121 -1.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -1.8328 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 6 2 0 4 5 1 0 1 5 2 0 1 6 1 0 4 7 1 0 3 8 1 0 2 9 1 0 2 4 2 0 1 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -12.6772 6.2190 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014715 > ALDRICH > 36070 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -5.6572 4.2450 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 ^OCH3 M SBV 2 10 -6.0131 4.4505 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008390 > ALDRICH > 194468 > FLUKA > 38778 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3415 -0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 1.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -1.6237 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -1.2455 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0536 -0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -1.6566 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 1 4 2 0 4 5 1 0 2 6 2 0 2 7 1 0 5 8 2 0 6 8 1 0 1 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -12.9385 8.7816 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043546 > ALDRICH > 361127 > FLUKA > 25585 > - > - > 16247759 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.1250 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -1.9375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5125 3.1125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -0.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -2.9750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 1.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 2.0750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -0.7708 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 5 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 6 4 1 0 0 0 0 M CHG 2 7 -1 13 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002163 > ALDRICH > 76480 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9958 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 -6.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 -5.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -7.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 -7.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -7.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7079 -6.0639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7000 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 3 2 2 0 0 0 0 8 10 1 0 0 0 0 2 4 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002223 > ALDRICH > B99405 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.3889 -6.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 -7.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 -5.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -7.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 -7.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 -6.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7013 -5.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2946 -7.6376 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -5.9847 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0849 -5.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7970 -6.3958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 6 3 2 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 1 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 6.9500 -6.2900 6.7400 -5.9400 M SMT 1 NO2 M SBV 1 7 -0.7000 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007107 > ALDRICH > 233242 > FLUKA > 47178 > - > - > 16247759 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.4354 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 -0.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 5 1 0 2 4 1 0 1 5 1 0 2 6 1 0 1 7 1 0 7 8 2 0 8 9 1 0 3 4 1 0 6 9 2 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003802 > ALDRICH > I2215 > FLUKA > 56870 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.6962 0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 2.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 0.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 2 0 2 4 1 0 1 5 2 0 5 6 1 0 6 7 2 0 3 7 1 0 8 6 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002367 > ALDRICH > 425761 > FLUKA > 20520 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.6962 0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 2.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 0.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 2 0 2 4 1 0 1 5 2 0 5 6 1 0 6 7 2 0 3 7 1 0 8 6 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002367 > ALDRICH > B99901 > FLUKA > 20520 > - > - > 16247759 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.4554 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -1.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 -2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002331 > ALDRICH > 230669 > FLUKA > 77760 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0554 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 1.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 0.8201 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -1.6607 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 5 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002149 > ALDRICH > 258164 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7003 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 0.3967 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 1.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 0.4110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -1.2190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 3 5 2 0 1 6 1 0 2 7 1 0 4 8 1 0 3 9 1 0 4 10 2 0 10 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002165 > FLUKA > 91322 > - > - > - > - > 16247759 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 5.3325 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3717 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3717 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 2 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001738 > ALDRICH > 180459 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.6370 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 1.5305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075088 > ALDRICH > 337129 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.2575 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -2.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -2.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 -2.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -4.5687 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2949 -4.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 -4.8677 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 3 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007339 > ALDRICH > 132713 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002172 > ALDRICH > T55301 > FLUKA > 91340 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 5 9 1 0 0 0 3 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002235 > ALDRICH > T79006 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 ^OCH3 M SBV 1 8 -5.5405 3.9273 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002332 > ALDRICH > M18655 > FLUKA > 54050 > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007786 > ALDRICH > 100242 > FLUKA > 09130 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3585 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -4.5829 3.9367 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007240 > FLUKA > 73552 > - > - > - > - > 16247759 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.3682 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 0.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 4 2 2 0 3 5 1 0 5 6 2 0 1 7 1 0 2 8 1 0 7 9 2 0 9 10 1 0 8 10 2 0 4 6 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004067 > ALDRICH > 185507 > FLUKA > 70452 > RIEDEL > 15805 > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002146 > ALDRICH > 130915 > FLUKA > 17990 > RIEDEL > 36942 > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002170 > ALDRICH > 156515 > FLUKA > 91332 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7084 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020211 > ALDRICH > 77102 > - > - > - > - > 16247759 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002208 > ALDRICH > P28263 > FLUKA > 54890 > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002326 > ALDRICH > 261416 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053408 > ALDRICH > D0791 > - > - > - > - > 16247759 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.5352 3.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 1.6895 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -3.0501 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003931 > ALDRICH > 251976 > - > - > - > - > 16247759 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -0.7512 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 0.1891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -0.6617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 5 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012979 > ALDRICH > 230103 > FLUKA > 33230 > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 9 11 1 0 5 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004081 > ALDRICH > B73406 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4277 1.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 0.0029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4252 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4252 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 0.0014 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 8 9 2 0 8 10 1 0 1 8 1 0 11 12 2 0 11 13 1 0 5 11 1 0 M CHG 4 8 1 10 -1 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 11 12 13 M SBL 2 1 13 M SMT 2 NO2 M SBV 2 13 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024235 > ALDRICH > D198803 > - > - > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.6488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002321 > ALDRICH > C55208 > FLUKA > 24930 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.6488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002323 > ALDRICH > 24940 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3694 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -2.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -3.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -0.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 1 2 2 0 0 0 0 5 4 2 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 4 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008366 > ALDRICH > 126330 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3694 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -0.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -3.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 5 4 2 0 0 0 0 3 9 1 0 0 0 0 4 1 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008388 > ALDRICH > 132632 > FLUKA > 38773 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.2380 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 -9.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -8.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -9.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -7.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -9.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 -8.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -8.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -8.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 -7.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 3 1 2 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 G 8 4 OCH3 G 10 1 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 5 M SDI 1 4 4.4200 -8.2000 4.2200 -8.5500 M SMT 1 OCH3 M SBV 1 5 0.7200 -0.4200 M SAL 2 2 10 11 M SBL 2 1 6 M SDI 2 4 6.8200 -8.5500 6.6100 -8.2000 M SMT 2 OCH3 M SBV 2 6 -0.7200 -0.4300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064434 > ALDRICH > D135550 > FLUKA > 38772 > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3286 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 1.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -1.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -1.2046 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0407 -0.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -1.6157 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 1 4 1 0 3 5 1 0 4 6 2 0 3 7 2 0 6 7 1 0 8 4 1 0 1 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -12.9257 8.0174 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066310 > ALDRICH > 249319 > FLUKA > 08935 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002166 > ALDRICH > 167789 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.5366 -0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 0.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -1.7677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7947 -2.2855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.4688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 -1.2499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 G 8 4 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 5 M SMT 1 CF3 M SBV 1 5 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002299 > ALDRICH > 156035 > FLUKA > 54820 > - > - > 16247759 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 1.0705 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 0.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 10 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 16 M SMT 1 ^CF3 M SBV 1 16 -7.3060 5.1691 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192527 > ALDRICH > 396451 > - > - > - > - > 16247759 $$$$ 24 24 0 0 0 0 0 0 0 0 1 V2000 -0.6930 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -0.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 1.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 0.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 14 15 1 0 0 0 11 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 17 1 0 0 0 22 23 1 0 0 0 21 24 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151099 > FLUKA > 03869 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0199 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 1.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 1 5 1 0 2 6 1 0 3 7 1 0 3 8 1 0 5 9 2 0 9 10 1 0 6 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002224 > ALDRICH > 129526 > FLUKA > 59720 > - > - > 16247759 $$$$ 26 22 0 0 0 0 0 0 0 0 1 V2000 -0.4044 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.6945 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.4214 1.4611 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2467 -1.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 -1.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 -0.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 0.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -0.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 1.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 1.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 1 4 1 0 5 6 1 0 4 6 2 0 3 7 1 0 2 8 2 0 2 9 1 0 8 10 1 0 9 11 2 0 11 12 1 0 5 7 2 0 10 12 2 0 3 14 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 1 0 M CHG 2 13 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 Na+O^- M SBV 1 14 0.4125 -0.7162 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 12 15 16 17 18 19 20 21 22 23 24 25 26 M SMT 2 • 4H2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149088 > ALDRICH > 54911 > - > - > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3820 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 1.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -0.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -0.9508 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0376 -0.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -1.3609 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3255 -1.4274 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3866 -1.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -1.8385 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 2 4 2 0 3 5 1 0 6 7 2 0 3 7 1 0 4 6 1 0 2 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M CHG 4 8 1 10 -1 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -11.8144 7.0165 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 11 12 13 M SBL 2 1 11 M SMT 2 NO2 M SBV 2 11 -12.4812 6.9266 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143065 > ALDRICH > 42195 > - > - > - > - > 16247759 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7834 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -0.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002181 > ALDRICH > A7000 > FLUKA > 00340 > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 4 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002154 > ALDRICH > D41708 > - > - > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 9 11 1 0 0 0 1 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00277644 > ALDRICH > 690244 > - > - > - > - > 16247759 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 9 11 1 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10000951 > ALDRICH > 690120 > - > - > - > - > 16247759 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002313 > ALDRICH > B75808 > FLUKA > 18010 > - > - > 16247759 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.4461 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 -3.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 -3.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -3.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 -3.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4829 -4.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9283 -3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 -3.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -2.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 2 10 1 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 G 8 3 OCH3 G 10 2 OCH3 G 12 1 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 8 9 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 0.0000 0.5900 M SAL 2 2 10 11 M SBL 2 1 4 M SMT 2 OCH3 M SBV 2 4 0.5200 0.2900 M SAL 3 2 12 13 M SBL 3 1 5 M SMT 3 OCH3 M SBV 3 5 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008389 > ALDRICH > 687162 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.5550 0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 1.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -1.2374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -1.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045773 > ALDRICH > 673145 > - > - > - > - > 16247759 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0179 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -0.0014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -3.2468 2.5781 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083554 > ALDRICH > 436119 > - > - > - > - > 16247759 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 1 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003586 > ALDRICH > D31729 > - > - > - > - > 16247759 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0030 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 1.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 1 4 1 0 2 5 1 0 4 6 2 0 6 7 1 0 5 7 2 0 8 4 1 0 8 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002301 > ALDRICH > 479667 > FLUKA > 59724 > - > - > 16247759 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.2721 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -4.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -4.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 -4.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -3.2906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -3.2906 0.0000 Cl 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 1 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002176