8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2361 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.8221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.8221 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 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007451 > ALDRICH > 164798 > FLUKA > 91749 > - > - > 16279264 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2088 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 0.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7816 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -0.8191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000888 > ALDRICH > 357480 > FLUKA > 64735 > - > - > 16279264 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006558 > ALDRICH > D106208 > FLUKA > 37350 > - > - > 16279264 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 2 5 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064272 > SIGMA-ALDRICH > 398039 > - > - > - > - > 16279264 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 7 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007450 > ALDRICH > T35955 > FLUKA > 89730 > - > - > 16279264 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 3 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 3 1 0 0 0 4 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 4 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000813 > ALDRICH > T83801 > FLUKA > 93000 > - > - > 16279264 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.7782 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 12 8 1 0 13 12 1 0 14 13 1 0 15 14 1 0 12 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005893 > FLUKA > 02620 > - > - > - > - > 16279264 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0000 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009107 > ALDRICH > D91551 > FLUKA > 32080 > - > - > 16279264 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 8.1613 -4.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -4.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4400 -5.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7432 -3.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0226 -4.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0202 -5.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 -6.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3738 -4.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 -5.0681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2110 -4.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3732 -5.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2104 -5.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1613 -3.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3672 -3.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 G 14 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 4 M SMT 1 Boc M SBV 1 4 0.0000 -0.8200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01631201 > FLUKA > 17346 > - > - > - > - > 16279264 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 5 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 -7.1720 3.1475 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007375 > FLUKA > 23230 > - > - > - > - > 16279264 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.2497 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 2 1 0 0 0 10 11 2 0 0 0 8 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -8.5826 4.7674 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013649 > FLUKA > 23205 > - > - > - > - > 16279264 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.2999 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8114 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077721 > ALDRICH > 367230 > FLUKA > 32596 > - > - > 16279264 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -4.2868 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 14 2 0 0 0 9 20 2 0 0 0 11 21 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043124 > ALDRICH > 311219 > FLUKA > 33730 > - > - > 16279264 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2995 -1.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -1.4724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000648 > ALDRICH > 242306 > FLUKA > 23150 > - > - > 16279264 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.4316 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 -0.8229 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000244 > ALDRICH > A29585 > FLUKA > 05870 > - > - > 16279264 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 7 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007450 > ALDRICH > 240877 > FLUKA > 89730 > - > - > 16279264 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.8248 0.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -0.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.8053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 -0.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.8053 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000645 > ALDRICH > 368970 > FLUKA > 23170 > - > - > 16279264 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 HOCH2CH2OH M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002885 > SAJ > 091550 > ALDRICH > 324558 > FLUKA > 85978 > 16279264 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 HOCH2CH2OH M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002885 > SAJ > 091540 > ALDRICH > 324558 > FLUKA > 85978 > 16279264 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.1884 0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 -0.5921 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -0.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -1.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 2 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00089284 > ALDRICH > 633550 > - > - > - > - > 16279264 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.5625 0.0333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0458 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 1.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.8542 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -0.9375 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 6 1 0 0 0 0 11 6 1 0 0 0 0 12 7 2 0 0 0 0 13 12 1 0 0 0 0 5 4 1 0 0 0 0 13 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216577 > ALDRICH > 425095 > - > - > - > - > 16279264 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.1422 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.6188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 9 1 0 7 10 1 0 5 7 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 9 M SMT 1 Cl3^C M SBV 1 9 0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00190710 > ALDRICH > 678414 > - > - > - > - > 16279264 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 2.9293 -2.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -3.3518 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9685 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -2.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -3.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 -3.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 -3.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 -4.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 -3.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 -3.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -3.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 -2.9854 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5529 -2.9854 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.5529 -2.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 -2.9854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1509 -3.5833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 -2.9854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 -2.3875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 3 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 17 16 1 0 0 0 0 20 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 G 20 17 CF3 M CHG 2 3 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 20 21 22 23 M SBL 1 1 14 M SMT 1 CF3 M SBV 1 14 -0.6000 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265129 > ALDRICH > 679674 > - > - > - > - > 16279264 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000653 > SIGMA-ALDRICH > 259950 > - > - > - > - > 16279264 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0072 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 0.1533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -1.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -0.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 2 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042665 > FLUKA > 20433 > - > - > - > - > 16279264 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.0628 0.1073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 0.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 0.4798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -0.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -1.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 1.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 -0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 5 1 0 1 5 1 0 4 6 1 0 4 7 2 0 3 8 1 0 2 9 1 0 3 10 2 0 2 11 2 0 6 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037903 > FLUKA > 20430 > - > - > - > - > 16279264 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.3502 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -1.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 -1.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 -0.6690 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -1.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 0.5600 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2108 1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 0.1489 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 17 M SMT 1 NO2 M SBV 1 17 -13.7895 7.3642 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042930 > FLUKA > 92748 > SIGMA > N3904 > - > - > 16279264 $$$$ 29 31 0 0 0 0 0 0 0 0 1 V2000 -0.7154 0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -0.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 1.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 1.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 2.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 1.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 -2.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 4 6 1 0 2 5 1 0 6 16 1 0 1 7 1 0 1 8 2 0 9 14 1 0 4 10 2 0 5 11 2 0 5 12 1 0 11 13 1 0 12 14 2 0 9 15 1 0 16 20 2 0 17 19 1 0 7 18 1 0 18 19 2 0 18 20 1 0 2 21 1 0 2 22 1 0 15 23 2 0 15 24 1 0 24 25 2 0 23 26 1 0 25 27 1 0 6 17 2 0 9 13 2 0 26 27 2 0 4 29 1 0 28 29 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 28 29 M SBL 1 1 30 M SMT 1 H3CO M SBV 1 30 -13.8067 9.1376 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075450 > FLUKA > 14452 > - > - > - > - > 16279264 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 HOCH2CH2OH M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002885 > SIGMA-ALDRICH > 33068 > ALDRICH > 324558 > FLUKA > 85978 > 16279264 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 2 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 -9.1608 3.6273 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014713 > FLUKA > 06554 > - > - > - > - > 16279264 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3135 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -1.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 5 8 1 0 4 9 2 0 8 10 2 0 8 11 1 0 2 12 1 0 2 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00467663 > FLUKA > 01070 > - > - > - > - > 16279264 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.7391 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -0.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 0.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 0.0755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 1.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 14 5 1 0 1 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 4 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 13 17 2 0 15 18 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005513 > ALDRICH > 227781 > FLUKA > 13631 > - > - > 16279264 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.4316 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 -0.8229 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000244 > ALDRICH > 337528 > FLUKA > 05870 > - > - > 16279264 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 2.3141 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -1.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 -1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 -0.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 0.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 0.0971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -0.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -0.1997 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0579 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 0.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 2 0 0 0 0 11 16 1 0 0 0 0 G 9 7 CN G 16 8 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 9 10 M SBL 1 1 1 M SMT 1 CN M SBV 1 1 -0.5200 -0.3000 M SAL 2 7 11 12 13 14 15 16 17 M SBL 2 1 2 M SMT 2 Boc M SBV 2 2 0.5200 0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001863 > ALDRICH > 193372 > FLUKA > 15475 > - > - > 16279264 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009248 > ALDRICH > 422177 > FLUKA > 05010 > - > - > 16279264 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 7.3417 -5.6750 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 7.3417 -4.8500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -6.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 11 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03701618 > ALDRICH > 570974 > - > - > - > - > 16279264 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 1 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000973 > ALDRICH > 109983 > - > - > - > - > 16279264 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 6.6398 -6.0006 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9231 -5.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6382 -6.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 -7.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3519 -5.5893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 -4.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3536 -8.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 -6.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0648 -6.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 -8.4850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7865 -8.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 -9.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4810 -7.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6341 -4.3462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0535 -5.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 -3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2147 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -5.5875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5891 -6.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5859 -4.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9708 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 4 9 2 0 0 0 0 5 18 1 0 0 0 0 7 10 1 0 0 0 0 18 19 1 0 0 0 0 6 14 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 G 14 6 t-Bu G 10 7 t-Bu M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 14 15 16 17 M SBL 1 1 18 M SDI 1 4 6.5000 -4.6600 6.2900 -4.3000 M SMT 1 t-Bu M SBV 1 18 -0.7100 -0.4100 M SAL 2 4 10 11 12 13 M SBL 2 1 16 M SDI 2 4 7.7200 -8.5200 7.9200 -8.1600 M SMT 2 t-Bu M SBV 2 16 -0.7100 0.4100 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077676 > FLUKA > 20639 > - > - > - > - > 16279264 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6949 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -0.5740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000974 > ALDRICH > C41207 > FLUKA > 23020 > - > - > 16279264 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.8750 0.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.1250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3917 1.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 5 4 1 0 0 0 0 12 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216630 > ALDRICH > 438022 > - > - > - > - > 16279264 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -0.7791 0.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 1.3323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 1.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 -0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -0.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 -0.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -1.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 1 5 1 0 6 5 2 0 4 7 1 0 4 8 2 0 7 9 1 0 5 10 1 0 9 11 1 0 6 12 1 0 11 13 2 0 11 14 1 0 10 15 2 0 15 16 1 0 13 17 1 0 14 18 2 0 18 19 1 0 3 6 1 0 12 16 2 0 17 19 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043157 > FLUKA > 13627 > - > - > - > - > 16279264 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 1.3550 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -0.0049 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -2.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 -2.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -0.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 3.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 3.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -3.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008408 > ALDRICH > 367001 > - > - > - > - > 16279264 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 1.0680 0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 ClCH2SCH3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000923 > ALDRICH > C54007 > FLUKA > 24390 > - > - > 16279264 $$$$ 27 31 0 0 0 0 0 0 0 0 1 V2000 -2.9389 -0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 -0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -1.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 2.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -2.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 -2.1169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -0.7249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -0.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -1.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 -1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 1 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 14 27 1 0 27 20 1 0 20 21 2 0 21 15 1 0 22 7 1 0 23 22 1 0 24 23 1 0 24 25 2 0 24 26 1 0 26 27 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074939 > ALDRICH > 331538 > FLUKA > 46919 > - > - > 16279264 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.7039 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 1.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -0.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -1.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 5 1 0 1 4 2 0 1 6 1 0 2 7 1 0 3 8 1 0 9 10 1 0 8 10 2 0 7 9 2 0 5 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077655 > FLUKA > 13030 > - > - > - > - > 16279264 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008483 > ALDRICH > 305472 > - > - > - > - > 16279264 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007461 > FLUKA > 23019 > - > - > - > - > 16279264 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.9131 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 10 2 0 0 0 6 11 2 0 0 0 2 12 1 0 0 0 8 13 1 0 0 0 2 14 1 0 0 0 8 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008805 > ALDRICH > 199133 > FLUKA > 98207 > - > - > 16279264 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 6.8138 -6.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -6.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 -7.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 -6.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 -6.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 -5.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 -4.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 -8.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8140 -8.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 -7.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 -6.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -4.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -4.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -5.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5357 -5.6337 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5357 -4.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 -6.0448 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 7 12 1 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 1 6 1 0 0 0 0 13 14 2 0 0 0 0 6 7 1 0 0 0 0 13 15 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 1 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 G 10 4 OCH3 G 8 3 OCH3 G 16 1 NO2 M CHG 2 16 1 18 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 10 11 M SBL 1 1 15 M SDI 1 4 4.7900 -6.9900 5.0000 -7.3400 M SMT 1 OCH3 M SBV 1 15 0.7200 0.4200 M SAL 2 2 8 9 M SBL 2 1 14 M SDI 2 4 5.8900 -7.8500 6.3000 -7.8500 M SMT 2 OCH3 M SBV 2 14 0.0000 0.8200 M SAL 3 3 16 17 18 M SBL 3 1 16 M SMT 3 NO2 M SBV 3 16 -0.7200 -0.4200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00143507 > ALDRICH > 420069 > FLUKA > 23245 > - > - > 16279264 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.1651 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 -0.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -0.4226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000640 > ALDRICH > 119938 > FLUKA > 23160 > - > - > 16279264 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4758 -0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -0.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 NHNH2 M SBV 1 7 -3.6117 2.7582 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007593 > ALDRICH > B91005 > FLUKA > 19740 > - > - > 16279264 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000883 > ALDRICH > 159077 > - > - > - > - > 16279264 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 CH3OCH2Cl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000885 > ALDRICH > 100331 > - > - > - > - > 16279264 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4240 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 ClCH2OCH2CH3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000887 > ALDRICH > 142670 > - > - > - > - > 16279264 $$$$ 25 28 0 0 0 0 0 0 0 0 1 V2000 -3.3901 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 1.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 2.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -0.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -1.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 -1.0772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -1.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -2.5265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 0.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 14 7 1 0 15 14 1 0 16 15 1 0 16 17 1 0 16 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 20 24 2 0 23 25 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010733 > ALDRICH > 289507 > FLUKA > 46920 > - > - > 16279264 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.9131 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 10 2 0 0 0 6 11 2 0 0 0 2 12 1 0 0 0 8 13 1 0 0 0 2 14 1 0 0 0 8 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008805 > ALDRICH > 205249 > FLUKA > 98207 > - > - > 16279264 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.9131 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 10 2 0 0 0 6 11 2 0 0 0 2 12 1 0 0 0 8 13 1 0 0 0 2 14 1 0 0 0 8 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008805 > ALDRICH > 361941 > FLUKA > 98207 > - > - > 16279264 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 4.6250 -3.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 -3.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 -1.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -2.6926 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5127 -2.6926 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -4.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -5.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 -4.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 -2.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6995 -5.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9908 -6.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 9 20 1 0 0 0 0 6 21 1 0 0 0 0 13 23 1 0 0 0 0 1 2 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 23 24 1 0 0 0 0 G 21 6 OCH3 G 23 13 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 21 22 M SBL 1 1 20 M SDI 1 4 3.6500 -2.4800 3.6500 -2.8900 M SMT 1 OCH3 M SBV 1 20 0.8200 0.0000 M SAL 2 2 23 24 M SBL 2 1 21 M SDI 2 4 6.4800 -5.7200 6.8900 -5.7100 M SMT 2 OCH3 M SBV 2 21 -0.0100 0.8200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008409 > ALDRICH > 100013 > FLUKA > 38827 > - > - > 16279264 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -3.2998 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 2 0 0 0 5 7 2 0 0 0 4 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 9 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043142 > ALDRICH > 367893 > FLUKA > 69228 > - > - > 16279264 $$$$ 60 56 0 0 0 0 0 0 0 0 1 V2000 -2.6691 0.0848 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0935 0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 -0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 -0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 -0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.0389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1790 0.0389 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 -0.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 0.0389 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 0.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 0.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 0.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 -0.7580 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8215 -0.7580 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6691 -2.8371 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0935 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 -2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 -1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 -3.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -3.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 -2.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -1.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 -2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 -3.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 -3.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 2.8348 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8357 3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 3.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 3.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 3.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 3.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1751 2.0608 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 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 19 23 2 0 0 0 21 24 2 0 0 0 19 25 1 0 0 0 21 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 27 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 27 36 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 40 27 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 44 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 44 53 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 57 44 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00210109 > FLUKA > 93397 > - > - > - > - > 16279264 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000889 > ALDRICH > 185558 > - > - > - > - > 16279264 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.1120 -0.2564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -1.1355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 1.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 1.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007454 > ALDRICH > 527955 > FLUKA > 64270 > - > - > 16279264 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.1120 -0.2564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -1.1355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 1.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 1.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007454 > ALDRICH > 471259 > FLUKA > 64270 > - > - > 16279264 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 -1.4125 -0.6542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.9208 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.1458 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 1.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 1 2 0 0 0 0 12 1 2 0 0 0 0 13 2 1 0 0 0 0 14 7 1 0 0 0 0 15 6 1 0 0 0 0 16 13 1 0 0 0 0 17 7 2 0 0 0 0 18 6 2 0 0 0 0 19 10 2 0 0 0 0 20 4 2 0 0 0 0 21 8 2 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 8 5 1 0 0 0 0 23 21 1 0 0 0 0 15 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03095506 > FLUKA > 29237 > - > - > - > - > 16279264 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000889 > ALDRICH > 320161 > - > - > - > - > 16279264 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 2.0055 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 0.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 0.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 0.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038320 > ALDRICH > 359831 > FLUKA > 33425 > - > - > 16279264 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.2252 -0.7578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 -1.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -1.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 0.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -1.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 0.4942 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1349 1.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 0.0831 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 7 1 0 4 13 1 0 1 5 2 0 1 6 2 0 7 12 1 0 2 8 2 0 3 9 2 0 3 10 1 0 2 11 1 0 12 16 1 0 11 13 1 0 1 14 1 0 9 15 1 0 10 16 2 0 12 15 2 0 3 17 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 17 M SMT 1 NO2 M SBV 1 17 -7.9294 8.9284 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014746 > FLUKA > 69227 > - > - > - > - > 16279264 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.0015 0.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 -1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -0.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -0.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -1.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -0.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 -2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 0.9680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 2 8 1 0 6 9 1 0 8 10 1 0 9 10 1 0 10 11 1 0 11 4 1 0 10 1 1 6 6 12 1 1 2 13 1 1 4 14 1 6 15 1 1 0 16 15 1 0 15 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074772 > ALDRICH > 472026 > FLUKA > 46465 > - > - > 16279264 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6189 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -0.7133 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 2 5 2 0 1 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014727 > FLUKA > 93479 > - > - > - > - > 16279264 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -0.0417 -0.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4500 -1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 5 1 0 0 0 0 15 4 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 15 2 0 0 0 0 3 2 1 0 0 0 0 17 12 2 0 0 0 0 18 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01862911 > FLUKA > 10926 > - > - > - > - > 16279264 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 3 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007460 > ALDRICH > 471542 > FLUKA > 02420 > - > - > 16279264 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.3468 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 0.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 1.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -1.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 0.6252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 1.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 4 6 1 0 2 5 1 0 3 6 2 0 4 5 2 0 7 1 1 0 8 7 1 0 9 8 1 0 7 10 1 0 7 11 1 0 9 12 2 0 5 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 6 17 1 0 17 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 0.0012 0.8367 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 15 M SMT 2 NHNH2 M SBV 2 15 -0.7145 0.4125 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 17 18 M SBL 3 1 17 M SMT 3 ^OCH3 M SBV 3 17 0.7247 -0.4135 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00153497 > FLUKA > 75732 > - > - > - > - > 16279264 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 0.0000 -0.8221 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014929 > ALDRICH > 174645 > FLUKA > 59262 > - > - > 16279264 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.1455 -1.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 1.4724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -1.4724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000647 > FLUKA > 23178 > - > - > - > - > 16279264 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.0083 -0.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4042 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 2.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 3 1 0 0 0 0 12 2 2 0 0 0 0 13 4 2 0 0 0 0 14 5 1 0 0 0 0 15 17 2 0 0 0 0 16 14 2 0 0 0 0 17 13 1 0 0 0 0 18 16 1 0 0 0 0 2 3 1 0 0 0 0 15 12 1 0 0 0 0 18 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00270532 > FLUKA > 46916 > - > - > - > - > 16279264 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 2.4743 0.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 0.6620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -1.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 -1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 0.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 0.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 1.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 2.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 2 0 0 0 1 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 4 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 4 12 1 0 0 0 5 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 6 16 1 0 0 0 7 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SBL 1 1 3 M SMT 1 NCS M SBV 1 3 -1.1441 3.4548 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 2 2 19 20 M SBL 2 1 3 M SMT 2 ^Fmoc M SBV 2 3 -4.0050 5.4218 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01861169 > FLUKA > 10919 > - > - > - > - > 16279264 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.6655 -1.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.1532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 2.4524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -0.4760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 -2.4524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 -1.7991 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007458 > ALDRICH > 324787 > FLUKA > 91691 > - > - > 16279264 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.3333 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7375 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 2 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 5 1 0 0 0 0 14 8 1 0 0 0 0 15 14 1 0 0 0 0 16 14 1 0 0 0 0 7 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01862890 > FLUKA > 09655 > - > - > - > - > 16279264 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.8332 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 -1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 -1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 0.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 0.3387 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 13 17 2 0 16 18 2 0 1 19 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010743 > FLUKA > 23900 > - > - > - > - > 16279264 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.3214 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 -0.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 NHNH2 M SBV 1 11 -5.0727 3.5943 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041890 > ALDRICH > 499781 > FLUKA > 17307 > - > - > 16279264 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 0.5125 -0.7375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1875 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -0.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 9 15 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 8 1 0 0 0 0 13 1 1 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 7 1 0 0 0 0 17 2 1 0 0 0 0 18 3 1 0 0 0 0 19 6 1 0 0 0 0 20 5 1 0 0 0 0 21 17 2 0 0 0 0 22 18 2 0 0 0 0 23 22 1 0 0 0 0 24 21 1 0 0 0 0 5 4 1 0 0 0 0 14 9 2 0 0 0 0 23 19 2 0 0 0 0 24 20 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01863752 > FLUKA > 09661 > - > - > - > - > 16279264 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.6768 -2.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -2.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3768 -3.1236 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8622 -2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -3.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 -4.0032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 -4.0027 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -4.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 G 8 6 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 6 M SMT 1 SCH3 M SBV 1 6 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09750466 > ALDRICH > 684317 > - > - > - > - > 16279264 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.5167 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -2.5208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.5167 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -0.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2250 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 1.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 8 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______03773 > FLUKA > 03773 > - > - > - > - > 16279264 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.7314 -0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 0.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008479 >