14 15 0 0 0 0 0 0 0 0 1 V2000 6.1260 -2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -2.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 -1.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1255 -4.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 -4.7651 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 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 4 13 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 G 13 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04089264 > ALDRICH > 699349 > - > - > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1070 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 0.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 8 1 0 1 5 1 0 1 6 1 0 3 7 1 0 8 10 1 0 7 9 1 0 9 10 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002935 > FLUKA > 51381 > - > - > - > - > 16358883 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 0.7157 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 10 13 1 0 0 0 9 14 1 0 0 0 9 15 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______33707 > FLUKA > 33707 > - > - > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008906 > FLUKA > 51782 > - > - > - > - > 16358883 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 11 4 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006822 > ALDRICH > H38403 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016861 > FLUKA > 77766 > - > - > - > - > 16358883 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -0.0243 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 -0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 -1.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 -0.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 0.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 0.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 6 1 0 4 7 1 0 1 5 1 0 1 6 1 0 1 7 1 0 3 8 1 0 4 9 1 0 4 10 1 0 2 11 1 1 3 12 1 6 4 13 1 6 3 10 1 0 2 9 1 0 2 8 1 0 6 14 1 0 1 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074744 > ALDRICH > 153826 > FLUKA > 54194 > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001484 > ALDRICH > 63670 > - > - > - > - > 16358883 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -1.3482 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -1.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 0 13 2 1 0 13 3 1 1 14 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 4 9 1 1 5 10 1 0 5 7 1 0 6 8 1 0 6 10 1 0 5 11 1 6 6 12 1 6 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074729 > ALDRICH > 130346 > FLUKA > 54191 > - > - > 16358883 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.1415 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004636 > ALDRICH > 190284 > FLUKA > 77710 > - > - > 16358883 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.8517 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 4 5 6 7 8 9 10 M SBL 1 1 3 M SMT 1 CH3(CH2)5CH^2 M SBV 1 3 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004593 > ALDRICH > N30307 > FLUKA > 74290 > - > - > 16358883 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.4265 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 1 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 5 6 7 8 9 10 M SBL 1 1 9 M SMT 1 ^CH2(CH2)4CH3 M SBV 1 9 -5.5011 5.8946 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014411 > ALDRICH > 74295 > - > - > - > - > 16358883 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001739 > ALDRICH > 122408 > - > - > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3560 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 1 10 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 9 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093902 > ALDRICH > 528552 > - > - > - > - > 16358883 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.9852 -3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 -3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 -3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 -3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 -3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 -3.2229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0158 -3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2191 -2.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 -3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 -2.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021847 > ALDRICH > 533890 > - > - > - > - > 16358883 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -6.7639 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 5 16 17 18 19 20 M SMT 1 CH3(CH2)17CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002824 > ALDRICH > 286842 > FLUKA > 74167 > - > - > 16358883 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.0773 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 5 1 0 2 4 1 0 1 5 1 0 2 6 1 0 1 7 1 0 7 8 2 0 8 9 1 0 3 4 1 0 6 9 2 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003797 > ALDRICH > 193739 > FLUKA > 56866 > - > - > 16358883 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.0680 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 7 14 1 0 11 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004491 > ALDRICH > 124982 > - > - > - > - > 16358883 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 1 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 3 1 0 0 0 4 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001135 > ALDRICH > H31204 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 3 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -5.7713 4.3567 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -6.4833 4.3567 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004612 > ALDRICH > 126314 > - > - > - > - > 16358883 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 9 11 1 0 11 12 1 0 8 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 OCH3 M SBV 1 14 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093901 > ALDRICH > 528528 > - > - > - > - > 16358883 $$$$ 30 29 0 0 0 0 0 0 0 0 1 V2000 3.4049 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 -1.6610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -0.1554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -1.4650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 -1.0511 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 0.0093 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 1.2287 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 0.1750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 1.6610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 1.2750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -0.9451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 -0.6442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 0.8357 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 1.1795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -0.8438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -1.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 0.4017 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 0.7253 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -1.3541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -1.5892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -0.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SMT 1 CF3(CF2)8CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153234 > ALDRICH > 446831 > - > - > - > - > 16358883 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 1 2 3 4 5 6 7 8 9 10 11 12 13 M SMT 1 CH3(CH2)10CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004753 > SIGMA-ALDRICH > 126799 > FLUKA > 44100 > - > - > 16358883 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.9159 0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 1 2 3 4 5 6 7 8 9 10 11 12 M SMT 1 ClCH2(CH2)8CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004748 > ALDRICH > 323861 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3751 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -2.0582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -5.9458 4.7452 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021868 > ALDRICH > 368040 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9941 -4.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5131 -3.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5344 -3.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -3.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -3.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 -3.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 -3.0634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5703 -3.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5703 -3.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5703 -2.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 -2.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004742 > ALDRICH > 183482 > - > - > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216583 > ALDRICH > 427462 > - > - > - > - > 16358883 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.6493 0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7165 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7165 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004751 > ALDRICH > U1001 > FLUKA > 94059 > - > - > 16358883 $$$$ 33 32 0 0 0 0 0 0 0 0 1 V2000 -3.5682 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 0.1413 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -1.2827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 -0.1596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 -1.5161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -1.8171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 0.4452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 0.7461 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -0.9492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -1.3961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 0.6276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 1.0896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -0.4548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 -1.0190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 1.8171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 1.2529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.6481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 0.7837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 -0.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -0.9810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 0.0273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -1.3867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -0.9574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 1 3 31 32 33 M SMT 1 CF3(CF2)9CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153269 > ALDRICH > 446858 > - > - > - > - > 16358883 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.6503 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6847 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6847 -0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004551 > ALDRICH > D221503 > FLUKA > 44121 > - > - > 16358883 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.3558 -1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -0.8051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 1.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 12 2 1 0 12 3 1 1 13 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 6 11 1 6 12 13 1 0 14 15 1 0 4 14 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074751 > ALDRICH > 184209 > FLUKA > 01828 > - > - > 16358883 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004488 > ALDRICH > B4856 > FLUKA > 42880 > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.2837 -3.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -2.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 -2.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 -2.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -2.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4219 -2.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002971 > ALDRICH > 184756 > FLUKA > 78215 > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 10 1 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002936 > ALDRICH > 305774 > FLUKA > 41011 > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.2273 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -7.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -6.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -4.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -7.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -7.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -7.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004641 > ALDRICH > 191655 > FLUKA > 38705 > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004482 > ALDRICH > 309915 > - > - > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 7 8 1 0 1 9 1 0 9 10 1 0 10 11 1 0 4 12 1 0 12 13 1 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427020 > ALDRICH > 528617 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.2751 -5.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2950 -6.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 -6.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 -8.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 -6.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 -7.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 -7.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -5.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9598 -4.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -8.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -9.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 6 4 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 7 3 2 0 0 0 0 7 4 1 0 0 0 0 1 8 1 0 0 0 0 9 8 1 0 0 0 0 4 10 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 G 10 4 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OMe M SBV 1 9 0.0000 0.8300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002900 > ALDRICH > 154180 > FLUKA > 65160 > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -5.6117 4.4168 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002893 > ALDRICH > 187933 > FLUKA > 65159 > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004736 > ALDRICH > 179817 > FLUKA > 78930 > - > - > 16358883 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5199 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 1.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 -0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 -1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 6 11 1 0 2 7 1 0 3 8 2 0 3 9 1 0 2 10 2 0 4 11 1 0 7 12 2 0 8 13 1 0 9 14 2 0 10 15 1 0 15 16 2 0 14 17 1 0 13 17 2 0 12 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042928 > ALDRICH > 366498 > FLUKA > 43122 > - > - > 16358883 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004124 > ALDRICH > 187313 > - > - > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 0.2137 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2810 -0.6615 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2810 -0.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063348 > ALDRICH > 448729 > FLUKA > 17750 > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 0.2137 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2810 -0.6615 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2810 -0.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063348 > ALDRICH > 310921 > FLUKA > 17750 > - > - > 16358883 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.2989 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021958 > ALDRICH > 94070 > - > - > - > - > 16358883 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -7.1199 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1199 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 6 16 17 18 19 20 21 M SMT 1 CH3(CH2)18CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002938 > ALDRICH > 234494 > FLUKA > 44861 > - > - > 16358883 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021944 > ALDRICH > 74310 > FLUKA > 74308 > - > - > 16358883 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 2 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 13 M SMT 1 ^NO2 M SBV 1 13 -9.8631 6.7397 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017037 > ALDRICH > 360309 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.4971 -6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -6.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -7.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -6.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -5.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -4.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -4.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 -4.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3550 -4.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0695 -4.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 -7.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 -8.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 3 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 G 12 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 0.0000 0.6900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04974084 > ALDRICH > 575429 > - > - > - > - > 16358883 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.2950 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 -3.8958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3342 -3.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8146 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -3.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8538 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8912 -2.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004132 > ALDRICH > D308 > - > - > - > - > 16358883 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 0.0039 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4683 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4762 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6241 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6240 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004757 > ALDRICH > 185388 > FLUKA > 87160 > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00029649 > ALDRICH > 499633 > - > - > - > - > 16358883 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7547 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 1.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -0.3137 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 7 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003798 > FLUKA > 96533 > - > - > - > - > 16358883 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 0.0039 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4683 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4762 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6241 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6240 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004757 > ALDRICH > T9600 > FLUKA > 87160 > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 3 11 1 0 0 0 11 12 1 0 0 0 2 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -5.4153 4.3567 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -6.1273 4.3567 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 13 14 M SBL 3 1 13 M SMT 3 ^OCH3 M SBV 3 13 -6.4833 4.5622 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004613 > ALDRICH > 195863 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0043 1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 4 6 2 0 3 7 1 0 6 8 1 0 7 8 2 0 8 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016860 > ALDRICH > 90000 > - > - > - > - > 16358883 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.7862 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004642 > ALDRICH > 187321 > - > - > - > - > 16358883 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 2 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 13 M SMT 1 ^NO2 M SBV 1 13 -9.8631 6.7397 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017037 > ALDRICH > N1143 > - > - > - > - > 16358883 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0036 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -0.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -1.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 6 10 1 6 0 0 4 11 1 6 0 0 2 12 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066426 > SIGMA > B7888 > - > - > - > - > 16358883 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 1 0 2 6 1 0 3 7 1 0 4 8 1 0 5 9 1 0 6 10 1 0 7 10 1 0 8 9 1 0 1 11 1 0 3 12 1 0 2 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055578 > ALDRICH > G5908 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.9045 -6.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -7.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -7.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -7.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -6.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -5.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 -5.8327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7783 -6.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0538 -5.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -7.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 -8.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -8.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SDI 1 4 5.4100 -8.0400 5.8200 -8.0400 M SMT 1 OCH3 M SBV 1 10 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00238638 > ALDRICH > 647608 > - > - > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 2 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664214 > ALDRICH > 528390 > - > - > - > - > 16358883 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.2394 -3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -3.2646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2496 -3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -3.2646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2598 -3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 -3.2646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2700 -3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -2.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008944 > ALDRICH > 541486 > - > - > - > - > 16358883 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.1434 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 7 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039422 > ALDRICH > 523259 > - > - > - > - > 16358883 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.6904 0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 1.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 6 1 0 2 5 1 0 5 6 2 0 3 8 1 0 9 10 1 0 4 10 1 0 8 11 2 0 8 12 1 0 12 13 2 0 11 14 1 0 13 15 1 0 4 7 2 0 14 15 2 0 2 16 2 0 16 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004654 > ALDRICH > 187372 > FLUKA > 13613 > - > - > 16358883 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.3548 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004050 > ALDRICH > 183458 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -6.4833 4.3560 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -5.4153 4.1504 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004614 > ALDRICH > 159638 > - > - > - > - > 16358883 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 7 14 1 0 13 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004490 > ALDRICH > 189960 > - > - > - > - > 16358883 $$$$ 21 24 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 6 1 0 0 0 9 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192423 > ALDRICH > 399655 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001528 > ALDRICH > 304409 > - > - > - > - > 16358883 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 7 14 1 0 11 15 1 0 5 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000629 > ALDRICH > 113131 > - > - > - > - > 16358883 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.3102 -3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -3.2646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3204 -3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -3.2646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3306 -3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8357 -3.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3408 -3.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036138 > ALDRICH > 289485 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00029659 > ALDRICH > 382035 > FLUKA > 13751 > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003540 > ALDRICH > 235288 > - > - > - > - > 16358883 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.9743 -5.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -6.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -4.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -6.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -5.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -6.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -3.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6861 -4.8964 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2564 -7.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -7.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -6.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -6.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4022 -5.3013 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6798 -4.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 4 6 2 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 4 10 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 2 4 1 0 0 0 0 6 12 1 0 0 0 0 3 5 2 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 M CHG 2 9 1 14 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014701 > ALDRICH > 392847 > FLUKA > 38764 > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 1 8 1 0 5 9 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004648 > ALDRICH > 199990 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -7.9590 5.1380 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 -7.6030 4.9325 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004638 > ALDRICH > D133000 > FLUKA > 38700 > - > - > 16358883 $$$$ 11 12 0 0 0 1 V2000 0.4207 -0.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0.1966 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9172 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 1.8207 -1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2793 0.7897 0.0000 C 0 0 1 0 0 0 0 0 0 1.3690 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9724 -0.5379 0.0000 C 0 0 1 0 0 0 0 0 0 3.0034 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9517 2.1414 0.0000 O 0 0 0 0 0 0 0 0 0 2.7793 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4655 -0.7621 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 1 0 0 6 10 2 0 0 0 7 11 1 6 0 0 5 7 1 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151318 > ALDRICH > B68402 > - > - > - > - > 16358883 $$$$ 18 21 0 0 0 0 0 0 0 0 1 V2000 -2.1422 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 6 1 0 0 0 9 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00029252 > ALDRICH > 389439 > - > - > - > - > 16358883 $$$$ 28 27 0 0 0 0 0 0 0 0 1 V2000 1.8061 -2.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -1.6138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -3.1563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -2.6499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -2.0268 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -2.9319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -0.8568 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 0.0117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -0.7804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -1.5071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 1.4470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 0.7732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -0.2626 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 0.4112 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 2.3939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 1.4044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 0.9836 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 1.9732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 2.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039544 > ALDRICH > 532789 > - > - > - > - > 16358883 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.4785 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004492 > ALDRICH > 189952 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0767 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -0.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 0.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 2 1 0 5 4 1 0 3 6 1 0 3 7 1 0 8 1 1 0 9 8 2 0 10 9 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001305 > ALDRICH > 194654 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.8554 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002979 > ALDRICH > 188220 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016864 > ALDRICH > 528234 > - > - > - > - > 16358883 $$$$ 21 25 0 0 0 0 0 0 0 0 1 V2000 0.3542 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0708 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 11 1 0 0 0 0 14 9 2 0 0 0 0 15 3 1 0 0 0 0 16 10 1 0 0 0 0 17 15 1 0 0 0 0 18 21 1 0 0 0 0 19 10 1 0 0 0 0 20 11 1 0 0 0 0 21 12 2 0 0 0 0 12 14 1 0 0 0 0 4 3 2 0 0 0 0 8 13 2 0 0 0 0 20 18 2 0 0 0 0 19 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192475 > ALDRICH > 391611 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002904 > ALDRICH > 188158 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1940 3.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 3.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 3.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -3.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002896 > ALDRICH > 188131 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.6421 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 -0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -0.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 0.7919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 2 0 3 6 1 0 4 7 1 0 5 8 1 0 6 9 2 0 8 10 2 0 9 10 1 0 10 11 1 0 11 12 1 0 7 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002972 > ALDRICH > 188239 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0692 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 9 5 1 0 9 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004616 > ALDRICH > 190667 > - > - > - > - > 16358883 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 7 14 1 0 11 15 1 0 5 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000357 > ALDRICH > 222682 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -5.5122 4.9432 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016857 > ALDRICH > 154113 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010258 > ALDRICH > 277622 > - > - > - > - > 16358883 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.3572 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 8 1 0 0 0 14 13 1 0 0 0 15 9 1 0 0 0 16 15 1 0 0 0 7 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093788 > ALDRICH > 525731 > - > - > - > - > 16358883 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.0333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 6 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 5 8 1 6 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 11 10 1 0 0 0 0 12 9 2 0 0 0 0 13 12 1 0 0 0 0 7 5 1 0 0 0 0 13 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274343 > ALDRICH > 459860 > - > - > - > - > 16358883 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.4994 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004628 > ALDRICH > 184780 > - > - > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.2151 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039627 > ALDRICH > 118338 > - > - > - > - > 16358883 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.4994 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002186 > ALDRICH > 183040 > - > - > - > - > 16358883 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.7263 0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -0.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 1 1 0 5 4 1 0 4 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 5 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001299 > ALDRICH > C120405 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.1270 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001473 > ALDRICH > B92001 > - > - > - > - > 16358883 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 2 8 1 0 1 9 1 0 6 10 1 0 5 11 1 0 4 12 1 0 8 13 1 0 13 14 1 0 8 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427133 > ALDRICH > 553336 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 3 10 1 0 0 0 5 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427115 > ALDRICH > 550922 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0692 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00033356 > ALDRICH > 551171 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.7862 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 3 10 1 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -3.1414 2.5190 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427118 > ALDRICH > 550981 > - > - > - > - > 16358883 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.1422 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00187968 > ALDRICH > 555886 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.4289 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 3 9 2 0 0 0 1 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -4.4345 2.4761 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002903 > ALDRICH > 148830 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7170 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004666 > ALDRICH > 205443 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3548 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060889 > ALDRICH > 337048 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -3.2151 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00155211 > ALDRICH > 459690 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 6 9 1 0 10 9 1 0 11 10 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002952 > ALDRICH > 142328 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 6 9 1 0 0 0 1 10 1 0 0 0 2 11 1 0 0 0 3 12 1 0 0 0 7 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014421 > ALDRICH > 440620 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 2 0 2 9 1 0 1 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -0.3572 -0.6173 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075063 > ALDRICH > 335568 > - > - > - > - > 16358883 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 3.0278 -1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 -0.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 1 17 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 4 5 6 7 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 3 M SMT 1 CH3(CH2)12CH^2 M SBV 1 3 -1.7154 4.6249 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004553 > ALDRICH > H6827 > - > - > - > - > 16358883 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6149 1.0274 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 -1.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 -1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 -1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -1.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 7 M SMT 1 OCH2(CH2)3CH2OH M SBV 1 7 -5.3007 3.3712 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00187970 > ALDRICH > 435732 > - > - > - > - > 16358883 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.5610 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -0.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 2 1 0 5 4 1 0 4 6 1 0 4 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 6 1 0 7 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001298 > ALDRICH > C118508 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.8929 -6.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 -6.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -7.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 -6.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 -6.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -5.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 -4.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -8.1860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3167 -8.5958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -8.9792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -8.1833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 10 12 1 0 0 0 0 3 4 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411331 > ALDRICH > 642088 > - > - > - > - > 16358883 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -4.2868 -0.2062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 1 2 3 4 5 6 7 8 9 10 11 12 13 M SMT 1 BrCH2(CH2)9CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004752 > ALDRICH > 184136 > FLUKA > 18600 > - > - > 16358883 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -6.0519 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 3 16 17 18 M SMT 1 CH3(CH2)15CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002822 > ALDRICH > 241695 > FLUKA > 51590 > - > - > 16358883 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.3264 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 1.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 2 0 3 9 1 0 2 10 2 0 2 11 1 0 10 12 1 0 11 13 2 0 13 14 1 0 7 9 2 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004660 > ALDRICH > 123838 > FLUKA > 14444 > - > - > 16358883 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4722 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7732 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7651 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0659 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3589 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3507 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2137 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2137 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002823 > ALDRICH > 258768 > FLUKA > 74720 > - > - > 16358883 $$$$ 27 26 0 0 0 0 0 0 0 0 1 V2000 0.4339 -4.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8999 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4759 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1879 4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 4.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 M SAL 1 11 17 18 19 20 21 22 23 24 25 26 27 M SBL 1 1 1 M SMT 1 CH3(CH2)24CH^2 M SBV 1 1 1.1385 8.5678 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002940 > FLUKA > 52191 > - > - > - > - > 16358883 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 0.4119 -4.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4759 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 3.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1879 4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 M SAL 1 9 17 18 19 20 21 22 23 24 25 M SBL 1 1 1 M SMT 1 CH3(CH2)22CH^2 M SBV 1 1 1.6736 8.6482 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042662 > FLUKA > 87100 > - > - > - > - > 16358883 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.6534 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8569 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1477 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4547 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4547 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3183 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3183 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004759 > ALDRICH > 412228 > FLUKA > 76520 > - > - > 16358883 $$$$ 20 23 0 0 0 0 0 0 0 0 1 V2000 0.4125 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 2.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 2.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -1.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -2.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -2.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 15 1 0 0 0 4 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 15 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037121 > ALDRICH > 366641 > - > - > - > - > 16358883 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.0643 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 3 2 3 4 M SBL 1 2 6 1 M SMT 1 3 M SDI 1 4 1.4279 0.9109 1.4279 -0.8078 M SDI 1 4 -0.8065 -0.8078 -0.8065 0.9109 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020606 > ALDRICH > 90440 > - > - > - > - > 16358883 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.4240 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 1.1252 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -0.2988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 7 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 16 M SMT 1 CF3 M SBV 1 16 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014397 > ALDRICH > 538817 > - > - > - > - > 16358883 $$$$ 33 37 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6708 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9917 -1.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -1.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 2 2 0 0 0 0 15 3 1 0 0 0 0 16 10 1 0 0 0 0 17 8 1 0 0 0 0 18 11 2 0 0 0 0 19 9 2 0 0 0 0 20 4 2 0 0 0 0 21 5 1 0 0 0 0 22 13 1 0 0 0 0 23 12 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 22 1 0 0 0 0 29 23 1 0 0 0 0 30 15 2 0 0 0 0 31 14 1 0 0 0 0 32 30 1 0 0 0 0 33 20 1 0 0 0 0 4 5 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 21 32 2 0 0 0 0 31 33 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216628 > ALDRICH > 437921 > - > - > - > - > 16358883 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.3061 -6.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -7.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -6.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -6.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -5.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -4.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -7.8072 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0119 -8.5276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -8.2308 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -7.0868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4543 -7.8031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1765 -8.2234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 -8.5211 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 -7.0826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 G 9 2 CF3 G 13 4 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 9 10 11 12 M SBL 1 1 2 M SDI 1 4 4.7100 -7.4800 4.9200 -7.8300 M SMT 1 CF3 M SBV 1 2 0.7200 0.4300 M SAL 2 4 13 14 15 16 M SBL 2 1 3 M SDI 2 4 7.1000 -7.8300 7.3100 -7.4800 M SMT 2 CF3 M SBV 2 3 -0.7200 0.4300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009907 > ALDRICH > 263370 > - > - > - > - > 16358883 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 0.5014 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 2.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -0.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 -0.9862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 2.4115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -1.5870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 1.8065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -2.1256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -0.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 1.2720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -2.7264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 0.6713 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -0.9862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 -1.5870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000297 > ALDRICH > 196584 > - > - > - > - > 16358883 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004044 > ALDRICH > 184284 > - > - > - > - > 16358883 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.3479 -0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 3 1 0 3 4 1 6 1 5 1 0 2 6 2 0 2 7 1 0 3 8 1 0 5 9 1 0 6 10 1 0 7 11 2 0 9 12 1 0 11 13 1 0 8 12 1 0 10 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003865 > ALDRICH > 179051 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.5247 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -2.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 -1.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004662 > ALDRICH > 184268 > - > - > - > - > 16358883 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.7748 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 0.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 1.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -1.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 7 1 0 2 4 2 0 2 5 1 0 4 6 1 0 5 7 2 0 3 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 8 12 2 0 8 13 1 0 12 14 1 0 13 15 2 0 15 16 1 0 3 6 2 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014390 > ALDRICH > 14451 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004657 > ALDRICH > 184241 > - > - > - > - > 16358883 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.4053 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 -1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 2 0 3 8 2 0 4 1 2 0 4 5 1 0 2 6 1 0 1 7 1 0 2 8 1 0 6 9 1 0 3 10 1 0 5 6 2 0 9 10 2 0 11 5 1 0 11 12 1 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016806 > ALDRICH > 70694 > - > - > - > - > 16358883 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 -5.4404 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9514 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 0.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 1.5949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -1.4049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -2.1549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 0.8449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 1.5949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 -1.4049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -2.1549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 0.8449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 1.5949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -1.4049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -2.1549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 0.8449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 1.5949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -1.4049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7394 0.0949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 -2.1549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039629 > ALDRICH > 484989 > - > - > - > - > 16358883 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 9 11 1 0 11 12 1 0 12 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004128 > ALDRICH > 188107 > - > - > - > - > 16358883 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 1 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 1 1 0 0 0 9 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 9 1 0 0 0 5 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010616 > ALDRICH > 288489 > FLUKA > 33804 > - > - > 16358883 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.0015 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 1.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 3 5 1 0 5 6 1 0 1 7 1 0 7 8 1 0 3 9 2 0 2 10 1 0 4 11 1 0 5 12 2 0 10 13 2 0 9 14 1 0 13 15 1 0 14 16 2 0 4 6 2 0 12 16 1 0 11 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001264 > ALDRICH > 187240 > FLUKA > 55612 > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7286 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 3 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009710 > ALDRICH > 230359 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7357 -3.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 -3.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 -2.8084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8380 -2.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8236 -3.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004571 > ALDRICH > 190136 > - > - > - > - > 16358883 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.6486 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 12 13 1 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004620 > ALDRICH > 188824 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7787 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 7 8 9 10 11 12 13 M SBL 1 1 7 M SMT 1 CH2(CH2)4CH2OH M SBV 1 7 -0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014063 > ALDRICH > 333611 > - > - > - > - > 16358883 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.5009 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04974070 > ALDRICH > 568589 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 1.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004472 > ALDRICH > B18006 > - > - > - > - > 16358883 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001139 > ALDRICH > 160504 > FLUKA > 46915 > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.2273 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -7.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -7.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -6.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -6.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -4.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -7.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -7.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -7.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 -8.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -9.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 6 2 0 0 0 0 3 13 1 0 0 0 0 1 6 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004639 > ALDRICH > T70009 > - > - > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.0050 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 2 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093766 > ALDRICH > 523518 > - > - > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 2 12 1 0 12 13 2 0 12 14 1 0 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007388 > ALDRICH > 188751 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1415 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044349 > ALDRICH > 189685 > FLUKA > 56234 > - > - > 16358883 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.7148 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -3.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7540 -3.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2344 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -2.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2736 -2.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -4.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 1 0 0 0 4 13 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021654 > ALDRICH > 156981 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 4 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004624 > ALDRICH > 188786 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.5816 -3.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 -3.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1219 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 -2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6446 -2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1578 -2.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5441 -3.5020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0258 -3.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -4.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004663 > ALDRICH > 196037 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 7 8 1 0 1 9 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004647 > ALDRICH > 188794 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.5295 1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 1.0580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 3.1682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 3.1682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 -3.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039618 > ALDRICH > 368490 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002950 > ALDRICH > 140856 > FLUKA > 79000 > - > - > 16358883 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 0.6260 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -0.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -1.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 1.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0126 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 4 5 1 0 5 1 2 0 3 6 1 0 1 7 1 0 2 8 1 0 4 9 1 0 5 10 1 0 6 11 1 0 6 12 1 0 7 13 2 0 8 14 2 0 9 15 2 0 13 16 1 0 2 4 2 0 10 16 2 0 14 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077767 > ALDRICH > 46910 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7305 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 1.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 3 1 0 8 7 1 0 7 9 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004456 > ALDRICH > P30802 > FLUKA > 78940 > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.8252 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 -3.1583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3448 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 -2.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3448 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3822 -2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 -3.4573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7878 -3.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -3.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -3.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019356 > ALDRICH > 412619 > - > - > - > - > 16358883 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 7 14 1 0 14 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004729 > ALDRICH > 196568 > - > - > - > - > 16358883 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6534 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8569 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1478 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0194 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0195 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004756 > ALDRICH > T57630 > FLUKA > 91520 > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001531 > ALDRICH > 197408 > - > - > - > - > 16358883 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -1.4453 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -1.4426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 1 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 1 10 1 0 3 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 3 15 1 0 8 16 1 0 13 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004728 > ALDRICH > 188883 > - > - > - > - > 16358883 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.7098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -1.0108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 1.5363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 7 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 13 14 15 16 M SBL 2 1 13 M SMT 2 CF3 M SBV 2 13 -0.4111 -0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040983 > ALDRICH > 107565 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 7 10 1 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -6.4833 4.6650 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013301 > ALDRICH > 323217 > - > - > - > - > 16358883 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.4375 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6089 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8975 -0.8191 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.8975 0.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041681 > ALDRICH > 310891 > FLUKA > 16855 > - > - > 16358883 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1422 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 7 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002930 > ALDRICH > 188972 > - > - > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 5 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021914 > ALDRICH > 535923 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.5460 -4.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -5.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -5.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -5.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -4.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -4.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -4.3115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6619 -4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 -4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -3.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 -3.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 5 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021825 > ALDRICH > 470171 > - > - > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3560 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 2 9 1 0 0 0 7 10 1 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 13 9 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321083 > ALDRICH > 523534 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002953 > ALDRICH > 197416 > - > - > - > - > 16358883 $$$$ 31 30 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4723 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4722 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7732 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0660 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3589 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3508 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6517 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6516 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9446 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9445 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2454 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2373 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5383 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5303 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8311 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8230 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1240 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1239 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9789 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9789 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002963 > ALDRICH > 237809 > - > - > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.8687 -0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 0.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 1 11 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 3 M SMT 1 CH3(CH2)6CH^2 M SBV 1 3 -3.8566 4.7312 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004594 > ALDRICH > 118311 > FLUKA > 30620 > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 1 9 1 0 0 0 9 10 1 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 4 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -6.1273 4.8705 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 ^OCH3 M SBV 2 11 -6.4833 4.2539 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 13 14 M SBL 3 1 13 M SMT 3 OCH3 M SBV 3 13 -5.4153 4.0484 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021966 > ALDRICH > 190489 > - > - > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 1 2 3 4 5 6 7 8 9 10 11 M SMT 1 CH3(CH2)8CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004747 > ALDRICH > 239763 > FLUKA > 30605 > - > - > 16358883 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 2 2 0 0 0 5 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 5 1 0 0 0 4 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004445 > ALDRICH > 134848 > FLUKA > 93060 > - > - > 16358883 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4722 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7732 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7651 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0659 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3589 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3507 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2137 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2137 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002823 > ALDRICH > O709 > FLUKA > 74720 > - > - > 16358883 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.5500 -3.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -3.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -3.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 -3.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0857 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 -3.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0959 -3.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002990 > ALDRICH > 131210 > FLUKA > 74280 > - > - > 16358883 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 1 2 3 4 5 6 7 8 9 10 11 M SMT 1 CH3(CH2)8CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004747 > ALDRICH > 150584 > FLUKA > 30605 > - > - > 16358883 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.2652 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 10 13 1 0 13 14 1 0 13 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016859 > ALDRICH > 135003 > - > - > - > - > 16358883 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 9 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 OCH3 M SBV 1 14 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093904 > ALDRICH > 529117 > - > - > - > - > 16358883 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 3 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 4 1 0 0 0 2 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 2 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001470 > ALDRICH > 180580 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.5420 -4.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 -3.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -2.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -3.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 -3.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -2.9051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1215 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6442 -2.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 -3.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002932 > ALDRICH > 187976 > - > - > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 1 0 5 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 ^OCH3 M SBV 2 13 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002951 > ALDRICH > 197688 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0865 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 1.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 3 1 0 8 7 1 0 7 9 1 0 7 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004475 > ALDRICH > 269018 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.1533 1.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 0.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 -0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002894 > ALDRICH > 197653 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1858 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004540 > ALDRICH > 189235 > FLUKA > 78925 > - > - > 16358883 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.9148 -7.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 -8.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -8.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 -8.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 -7.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -7.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -6.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 -5.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -7.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -8.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 -8.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 -7.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 3 4 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004615 > ALDRICH > 187879 > FLUKA > 38697 > - > - > 16358883 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 3 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001735 > ALDRICH > 109150 > - > - > - > - > 16358883 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6760 0.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 -1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 7 8 1 0 6 8 1 0 9 12 1 0 10 13 1 0 5 11 1 0 11 12 1 0 7 13 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003717 > ALDRICH > 28720 > - > - > - > - > 16358883 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -4.6279 -0.2055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 M SMT 1 BrCH2(CH2)10CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004754 > ALDRICH > 224677 > FLUKA > 16975 > - > - > 16358883 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 7.2708 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1125 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4417 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056660 > SIGMA > D3023 > - > - > - > - > 16358883 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 5.3610 -2.5042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6410 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 -2.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7911 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 -3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5067 -3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5067 -2.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7911 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 -1.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -4.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2279 -4.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2232 -4.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 9 11 2 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 17 18 1 0 0 0 0 G 15 8 OCH3 G 17 9 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 15 16 M SBL 1 1 13 M SDI 1 4 2.6200 -3.8500 2.8200 -4.2000 M SMT 1 OCH3 M SBV 1 13 0.7200 0.4200 M SAL 2 2 17 18 M SBL 2 1 14 M SDI 2 4 7.8700 -4.2000 8.0800 -3.8500 M SMT 2 OCH3 M SBV 2 14 -0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008410 > ALDRICH > 162582 > FLUKA > 38645 > - > - > 16358883 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -7.8319 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1199 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 8 16 17 18 19 20 21 22 23 M SMT 1 CH3(CH2)20CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002939 > ALDRICH > 169102 > FLUKA > 43960 > - > - > 16358883 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.6704 -0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 -0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 1.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -1.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -0.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 10 2 1 0 11 3 1 0 1 4 1 0 2 5 1 0 3 6 1 0 3 7 1 0 4 8 1 0 4 6 1 0 5 7 1 0 5 8 1 0 4 9 1 6 10 11 1 0 5 12 1 6 3 13 1 1 10 14 1 1 12 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03105096 > ALDRICH > 679968 > - > - > - > - > 16358883 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 7 14 1 0 7 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004450 > ALDRICH > 152145 > - > - > - > - > 16358883 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 7 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001474 > ALDRICH > 317721 > - > - > - > - > 16358883 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.0589 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 12 13 1 0 11 14 1 0 14 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134200 > ALDRICH > 361631 > - > - > - > - > 16358883 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 7.6256 -3.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6256 -2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 -2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 -2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 -3.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 -3.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3401 -2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 -2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7690 -2.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9759 -4.6363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -4.9373 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 -3.5131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -4.2252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5518 -3.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 5 14 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 G 14 5 F3C^O M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 10 11 12 13 14 M SBL 1 1 6 M SMT 1 F3C^O M SBV 1 6 0.6400 0.4400 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276850 > ALDRICH > 663751 > - > - > - > - > 16358883 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7547 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 1.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -0.3137 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 7 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003798 > FLUKA > 05797 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 2 8 1 0 8 9 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093889 > ALDRICH > 525030 > - > - > - > - > 16358883 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -0.7559 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 -1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -1.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 1.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 5 8 1 0 7 9 1 0 8 9 1 0 9 10 1 0 10 3 1 0 9 11 1 1 3 12 1 1 5 13 1 6 1 14 1 6 11 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00188062 > ALDRICH > 679992 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0869 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 0.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8037 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -0.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 1 0 8 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004465 > ALDRICH > 170275 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 7 8 1 0 2 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044241 > ALDRICH > 188123 > - > - > - > - > 16358883 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.3558 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -1.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -0.8437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 1.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 12 2 1 0 12 3 1 1 13 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 6 11 1 6 12 13 1 0 4 14 1 1 14 15 1 0 15 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074756 > ALDRICH > 188115 > - > - > - > - > 16358883 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -5.6959 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 2 16 17 M SMT 1 CH3(CH2)14CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004760 > ALDRICH > 258741 > FLUKA > 52240 > - > - > 16358883 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -5.6959 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 2 16 17 M SMT 1 CH3(CH2)14CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004760 > ALDRICH > H6800 > FLUKA > 52240 > - > - > 16358883 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.6990 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 2 0 3 8 2 0 4 1 2 0 4 5 1 0 2 6 1 0 1 7 1 0 2 8 1 0 6 9 1 0 3 10 1 0 5 6 2 0 9 10 2 0 11 4 1 0 11 12 1 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004111 > ALDRICH > 192996 > FLUKA > 70700 > - > - > 16358883 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 0.3584 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 1 10 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 9 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 2 0 0 0 12 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863236 > ALDRICH > 519200 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004655 > ALDRICH > 190470 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.4982 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002868 > ALDRICH > 252867 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0692 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 8 7 1 0 8 9 1 0 5 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002889 > ALDRICH > 187925 > - > - > - > - > 16358883 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.0169 -3.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 -3.9152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0837 -3.6246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7312 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 -4.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -4.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 -4.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -3.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 -3.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 -3.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075274 > ALDRICH > 343749 > - > - > - > - > 16358883 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.3572 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 1.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 3 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 18 M SMT 1 OCH3 M SBV 1 18 -7.6202 5.0531 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004640 > ALDRICH > 189057 > - > - > - > - > 16358883 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 3 14 1 0 1 10 1 0 2 9 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017254 > ALDRICH > 446424 > - > - > - > - > 16358883 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004564 > ALDRICH > 111309 > FLUKA > 78924 > - > - > 16358883 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.6582 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 7 14 1 0 3 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 16 M SMT 1 CF3 M SBV 1 16 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014396 > ALDRICH > 538809 > - > - > - > - > 16358883 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 2.6718 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 -1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 1 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 4 5 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 3 M SMT 1 CH3(CH2)10CH^2 M SBV 1 3 -2.4274 4.3166 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004552 > ALDRICH > T9627 > - > - > - > - > 16358883 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 5 3 1 0 6 5 1 0 7 6 1 0 1 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 7 M SMT 1 CH3(CH2)4CH^2 M SBV 1 7 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053508 > ALDRICH > 464465 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.5399 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 -3.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 -2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6030 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 -3.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 -4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014422 > ALDRICH > 191639 > - > - > - > - > 16358883 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 1.9589 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 1.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 4 5 6 7 8 9 10 11 12 13 M SBL 1 1 3 M SMT 1 CH2(CH2)8CH3 M SBV 1 3 -5.1950 3.2257 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 12 14 15 16 17 18 19 20 21 22 23 24 25 M SBL 2 1 13 M SMT 2 CH3(CH2)10CH^2 M SBV 2 13 -6.6208 9.5947 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674096 > ALDRICH > 464503 > - > - > - > - > 16358883 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 0.8909 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 2.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5609 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 4 5 6 7 8 9 10 11 12 13 M SBL 1 1 3 M SMT 1 CH2(CH2)8CH3 M SBV 1 3 -6.3059 1.9946 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 14 15 16 17 18 19 20 21 M SBL 2 1 13 M SMT 2 CH3(CH2)6CH^2 M SBV 2 13 -8.4438 7.1305 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01310428 > ALDRICH > 464481 > - > - > - > - > 16358883 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003800 > ALDRICH > 180351 > - > - > - > - > 16358883 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 0.4450 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 1 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 4 5 6 7 8 9 M SBL 1 1 3 M SMT 1 CH3(CH2)4CH^2 M SBV 1 3 -6.5159 2.1193 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 10 11 12 13 14 15 16 17 M SBL 2 1 9 M SMT 2 CH3(CH2)6CH^2 M SBV 2 9 -3.8460 5.5106 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060903 > ALDRICH > 464473 > - > - > - > - > 16358883 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7685 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001472 > ALDRICH > 187828 > - > - > - > - > 16358883 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 0.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 1.5356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -0.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 -1.5356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 1 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 4 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 ^CF3 M SBV 1 9 -6.1273 4.6650 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 13 14 15 16 M SBL 2 1 13 M SMT 2 CF3 M SBV 2 13 -4.7033 3.8428 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799484 > ALDRICH > 465828 > - > - > - > - > 16358883 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 0.7125 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4250 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8542 -0.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 6 2 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 11 2 0 0 0 0 16 5 1 0 0 0 0 17 16 1 0 0 0 0 18 12 1 0 0 0 0 19 12 1 0 0 0 0 20 12 1 0 0 0 0 21 13 1 0 0 0 0 22 13 1 0 0 0 0 23 13 1 0 0 0 0 2 3 2 0 0 0 0 10 14 2 0 0 0 0 8 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094016 > ALDRICH > 545392 > - > - > - > - > 16358883 $$$$