7 6 0 0 0 0 0 0 0 0 1 V2000 1.2774 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008011 > ALDRICH > T71609 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.2200 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 -3.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8180 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 4 10 1 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008287 > ALDRICH > 216097 > - > - > - > - > 16263675 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.7849 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -0.7127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 0.7113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 7 M SMT 1 ^CF3 M SBV 1 7 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192034 > ALDRICH > 416797 > - > - > - > - > 16263675 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.7035 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -4.1205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 -3.8170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7548 -2.8351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -2.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 -4.1205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 -4.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3311 -4.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 -1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 -2.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003278 > ALDRICH > 159735 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 1 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 1 1 0 0 0 10 11 1 0 0 0 3 12 2 0 0 0 4 13 1 0 0 0 4 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075432 > ALDRICH > 349062 > - > - > - > - > 16263675 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 -4.6366 2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 2.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 2.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 3.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 0.4053 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 2.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 2.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 3.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 2.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 -2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 -3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 8 11 1 0 0 0 6 12 1 0 0 0 13 7 1 0 0 0 14 13 1 0 0 0 16 14 1 0 0 0 13 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134357 > ALDRICH > 371572 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 3.8083 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8282 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8282 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -2.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6042 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -2.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 -1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -1.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 7 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 9 12 1 0 0 0 0 5 6 1 0 0 0 0 10 13 2 0 0 0 0 9 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02181086 > ALDRICH > 553735 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -3.2842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -0.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008016 > ALDRICH > 192392 > - > - > - > - > 16263675 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.1780 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 1.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 0.5160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.7492 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1780 -1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -1.3381 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9605 0.7215 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2485 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1006 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 M CHG 4 11 1 13 -1 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 0.3560 1.0277 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 14 15 16 M SBL 2 1 14 M SMT 2 ^NO2 M SBV 2 14 1.0680 -0.2055 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072065 > ALDRICH > 524417 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03406183 > ALDRICH > 639966 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.7311 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -2.0582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 3 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 -7.1612 3.1124 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274320 > ALDRICH > 457329 > - > - > - > - > 16263675 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 12 2 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 13 16 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00018909 > ALDRICH > 440035 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.1697 1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 0.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -3.5369 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075351 > ALDRICH > 361194 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.4842 -0.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -0.9733 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -0.9733 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.1512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 4 8 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129791 > ALDRICH > 540978 > - > - > - > - > 16263675 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 10 13 2 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003084 > ALDRICH > 123625 > - > - > - > - > 16263675 $$$$ 27 27 0 0 0 0 0 0 0 0 1 V2000 -2.7537 2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 1.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 2.7242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 1.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1901 -2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 -2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2178 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 -2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0658 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 9 2 0 0 0 7 10 1 0 0 0 3 4 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 11 M SMT 1 CH2(CH2)15CH3 M SBV 1 11 -0.4615 0.2592 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020149 > ALDRICH > 385484 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1744 -1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 10 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000926 > ALDRICH > 194921 > - > - > - > - > 16263675 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 6 15 2 0 0 0 5 16 1 0 0 0 16 17 2 0 0 0 2 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 1 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009052 > ALDRICH > 269476 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3726 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -2.0575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -5.8144 3.8865 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014802 > ALDRICH > 548146 > - > - > - > - > 16263675 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 6 7 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020559 > ALDRICH > 409154 > - > - > - > - > 16263675 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -3.1729 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 -0.2055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -0.6166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 1 5 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 5 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 14 M SMT 1 NHCH2(CH2)8CH3 M SBV 1 14 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09750444 > ALDRICH > 672726 > - > - > - > - > 16263675 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 -0.3509 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -0.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 1.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -2.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 1 5 2 0 3 6 1 0 4 7 1 0 3 8 2 0 9 7 2 0 5 10 1 0 10 11 1 0 2 12 2 0 7 13 1 0 14 15 1 0 13 15 2 0 10 16 2 0 11 17 2 0 16 18 1 0 18 19 2 0 8 11 1 0 17 19 1 0 20 6 1 0 21 14 2 0 9 21 1 0 20 22 1 0 20 23 2 0 9 24 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042713 > SIGMA-ALDRICH > 70472 > ALDRICH > N2875 > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.4808 1.5986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 1.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 1.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 -1.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 -0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 -1.6266 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042520 > ALDRICH > 368008 > - > - > - > - > 16263675 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.7207 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 1.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 0.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -0.4305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -0.7211 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.6995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 3 5 1 0 0 0 8 4 1 0 0 0 9 8 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 1 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 -3.6530 2.0899 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00593967 > ALDRICH > 477761 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.1524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039775 > ALDRICH > 371874 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.1397 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 8 11 1 0 11 12 1 0 4 13 1 0 10 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010816 > ALDRICH > 644234 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.9321 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 -0.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -2.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007999 > ALDRICH > 284572 > - > - > - > - > 16263675 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.9131 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 10 2 0 0 0 6 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001937 > ALDRICH > C89005 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 3 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -4.8003 3.4747 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017509 > ALDRICH > 546542 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 2 0 0 0 5 7 1 0 0 0 1 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 1 1 0 0 0 13 4 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192031 > ALDRICH > 384011 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025634 > ALDRICH > D173053 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6468 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.6313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -2.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -0.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 2.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025527 > ALDRICH > 392553 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2679 -5.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -6.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -6.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3071 -6.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3071 -5.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -5.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -5.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3463 -5.4396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -4.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -6.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -6.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035936 > ALDRICH > 548251 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 7 12 2 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020150 > ALDRICH > 521779 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.2201 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 0.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2201 0.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 5 2 0 0 0 1 6 2 0 0 0 7 1 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 11 14 1 0 0 0 4 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000613 > ALDRICH > 133655 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 1 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 13 M SMT 1 ^NO2 M SBV 1 13 -7.2959 3.4747 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024716 > ALDRICH > 394130 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 1 9 1 0 0 0 2 10 1 0 0 0 5 11 1 0 0 0 3 12 1 0 0 0 13 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008000 > ALDRICH > 100617 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 3 11 1 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02258876 > ALDRICH > 549673 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.2200 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 -3.1979 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8180 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008320 > ALDRICH > 276170 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.2463 -0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -0.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 -0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 -2.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 1.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -1.2541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134232 > ALDRICH > 362425 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008019 > ALDRICH > 144436 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1397 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 13 8 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026370 > ALDRICH > 455725 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.3726 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -5.8144 4.7079 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083555 > ALDRICH > 539619 > - > - > - > - > 16263675 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 11 8 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 1 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002320 > ALDRICH > 250481 > - > - > - > - > 16263675 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 2.2958 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 1.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 2 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 1 12 1 0 0 0 0 23 24 1 0 0 0 0 1 2 2 0 0 0 0 24 25 2 0 0 0 0 1 13 1 0 0 0 0 24 26 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00882379 > ALDRICH > 280577 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 1 10 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007980 > ALDRICH > 296198 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.6969 -0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 -1.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -0.2463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021961 > ALDRICH > 422835 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 8 13 1 0 0 0 10 14 1 0 0 0 4 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039836 > ALDRICH > 537411 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007991 > ALDRICH > 190772 > - > - > - > - > 16263675 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 8 6 1 0 0 0 6 9 2 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 11 12 3 0 0 0 3 13 1 0 0 0 13 14 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -6.3169 2.3490 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 12 M SMT 2 CN M SBV 2 12 -6.3169 2.3490 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008014 > ALDRICH > 192910 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008679 > ALDRICH > D5950 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 1 10 1 0 11 10 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007977 > ALDRICH > E4402 > - > - > - > - > 16263675 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.1447 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 7 13 2 0 0 0 2 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 14 M SMT 1 ^NO2 M SBV 1 14 -4.9137 2.3139 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007349 > ALDRICH > 233439 > - > - > - > - > 16263675 $$$$ 28 27 0 0 0 0 0 0 0 0 1 V2000 0.9743 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 2.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 -2.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 0.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 2.8178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.1388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 1.3390 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 0.7498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -0.1388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -0.8788 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -1.1898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -2.1389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -2.7889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 2.1388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -0.1388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 -2.1389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192350 > ALDRICH > 410578 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2988 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008046 > ALDRICH > 293393 > - > - > - > - > 16263675 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 12 2 0 0 0 7 16 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003070 > ALDRICH > 201014 > - > - > - > - > 16263675 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 3.4429 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -2.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 -3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5552 -3.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 -3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5552 -2.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 -2.1521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035777 > ALDRICH > 516090 > - > - > - > - > 16263675 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 10 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274278 > ALDRICH > 452971 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003828 > ALDRICH > 120685 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075320 > ALDRICH > 345415 > - > - > - > - > 16263675 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 7 13 2 0 0 0 10 14 2 0 0 0 9 15 1 0 0 0 12 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 16 1 0 0 0 15 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274279 > ALDRICH > 452998 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007994 > ALDRICH > 189286 > - > - > - > - > 16263675 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 1.6833 -0.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 0.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 -0.1278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 0.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 0.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 1.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -1.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -1.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 5 10 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 6 17 1 0 0 0 17 18 1 0 0 0 6 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149557 > ALDRICH > 195022 > - > - > - > - > 16263675 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 10 2 0 0 0 6 11 2 0 0 0 5 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003279 > ALDRICH > D95603 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.1697 1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 0.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -3.5369 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075351 > ALDRICH > 346330 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007969 > ALDRICH > 190594 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.7499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -4.7388 4.2557 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007995 > ALDRICH > M10069 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 4 9 1 0 0 0 3 10 1 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061266 > ALDRICH > 458120 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00018887 > ALDRICH > 532134 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.5295 1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 1.0580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 3.1682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 3.1682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 -0.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -3.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007998 > ALDRICH > 282359 > - > - > - > - > 16263675 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.7885 -0.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 1.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047895 > ALDRICH > 480959 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.4005 -2.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 -2.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 -3.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 -3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 -3.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -3.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -2.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9218 -2.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 -4.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9270 -3.4735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 -2.5854 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 -3.7854 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192012 > ALDRICH > 422657 > - > - > - > - > 16263675 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -2.8591 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.6180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -1.4430 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5711 -0.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -1.8541 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 10 13 2 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 12 1 0 0 0 14 19 1 0 0 0 2 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 20 21 22 M SBL 1 1 21 M SMT 1 ^NO2 M SBV 1 21 -8.2277 3.8249 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00142556 > ALDRICH > 387509 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.0502 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -3.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 -2.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -3.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -2.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 -3.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 -3.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 -3.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 -2.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 -3.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 -2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 -3.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 2 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009118 > ALDRICH > 178217 > - > - > - > - > 16263675 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -3.2139 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 11 7 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 9 14 1 0 0 0 15 13 1 0 0 0 16 15 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 16 21 1 0 0 0 21 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009961 > ALDRICH > 268410 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.5624 -1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -1.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 1.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 3 9 1 0 10 7 1 0 11 10 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008675 > ALDRICH > 126357 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007984 > ALDRICH > 189758 > - > - > - > - > 16263675 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.3529 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 -3.1000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3529 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 -3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000928 > ALDRICH > 250996 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003281 > ALDRICH > 152846 > - > - > - > - > 16263675 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.4477 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 1.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -4.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 1.4198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -2.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -5.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 -4.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 4.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8617 -5.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -0.7986 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8617 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 5.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8617 4.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00142380 > ALDRICH > 387517 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.4982 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 9 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00084929 > ALDRICH > 531995 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00049222 > ALDRICH > 346675 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008029 > ALDRICH > 280216 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.2088 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 -1.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 2.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -2.1119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008040 > ALDRICH > 125202 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.0729 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 5 10 1 0 11 10 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007996 > ALDRICH > 288853 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 9 1 0 6 7 1 0 8 9 2 0 9 10 1 0 11 7 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007988 > ALDRICH > 288845 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.4750 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9957 -2.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -3.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 -2.7293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 -3.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 -3.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 -3.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -2.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -3.9224 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 -2.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1017 -2.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 12 1 0 0 0 0 8 11 1 0 0 0 0 1 2 1 0 0 0 0 12 13 3 0 0 0 0 G 12 2 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -0.5100 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036015 > ALDRICH > 363758 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.9957 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -2.8650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5174 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9914 -3.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 -2.8576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 -2.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -3.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 -2.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 -3.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 -3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 -4.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 -4.0481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321364 > ALDRICH > 480169 > - > - > - > - > 16263675 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.2645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.4423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 7 14 2 0 0 0 6 15 1 0 0 0 13 16 1 0 0 0 10 17 1 0 0 0 18 16 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 18 21 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000927 > ALDRICH > 155624 > - > - > - > - > 16263675 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.4125 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 3 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 4 1 0 0 0 6 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 7 1 0 0 0 5 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00467136 > ALDRICH > C4080 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007982 > ALDRICH > 260827 > - > - > - > - > 16263675 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.8375 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.3469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.3423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6227 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -1.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 8 4 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 1 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008788 > FLUKA > 41035 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008017 > ALDRICH > 292923 > - > - > - > - > 16263675 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 6.0083 -6.4084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5705 -5.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 -5.6329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2403 -6.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6781 -7.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5655 -7.1725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9157 -7.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 -6.3883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -7.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 -4.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -4.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -4.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 7 1 6 0 0 0 4 8 1 6 0 0 0 1 6 1 0 0 0 0 5 9 1 1 0 0 0 2 3 1 0 0 0 0 3 10 1 1 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 1 12 1 1 0 0 0 5 6 1 0 0 0 0 10 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006619 > ALDRICH > 219487 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3931 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 0.3791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -2.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 2.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008626 > FLUKA > 38873 > - > - > - > - > 16263675 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 4.1625 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -4.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -5.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -6.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -5.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -4.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -4.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -6.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -5.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -4.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -4.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 -4.8041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -3.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -4.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -4.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 -4.3930 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9195 -4.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 -3.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -4.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012501 > ALDRICH > 205656 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009300 > ALDRICH > 290874 > FLUKA > 68900 > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.1447 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 1 0 0 0 8 13 2 0 0 0 1 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037108 > ALDRICH > I3877 > - > - > - > - > 16263675 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 3 10 2 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008318 > FLUKA > 87751 > - > - > - > - > 16263675 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.3751 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 -1.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 0.1661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 1.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 0.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 0.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 3 6 1 0 2 7 1 0 8 13 1 0 2 9 1 0 2 10 1 0 7 11 1 0 12 14 1 0 5 13 1 0 8 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002944 > ALDRICH > 295787 > FLUKA > 76205 > - > - > 16263675 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -0.7190 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 1.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -0.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 0.2206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -1.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 0.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -1.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -0.8397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 7 10 2 0 0 0 8 13 1 0 0 0 7 9 1 0 0 0 6 10 1 0 0 0 5 11 2 0 0 0 4 12 1 0 0 0 12 13 1 0 0 0 8 14 1 0 0 0 8 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 7 11 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012998 > FLUKA > 81664 > - > - > - > - > 16263675 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 -3.5710 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -2.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 0.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 2.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 2.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -2.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 -1.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 3 20 1 0 4 21 1 0 21 22 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 21 M SMT 1 OCH3 M SBV 1 21 -14.7255 10.3380 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017259 > SIGMA > 21750 > - > - > - > - > 16263675 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7134 0.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 1.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 1.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -2.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 2.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -1.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 8 1 0 1 6 2 0 2 7 1 0 7 8 2 0 1 9 1 0 5 10 1 0 4 5 2 0 9 11 1 0 9 12 1 0 12 13 1 0 11 14 1 0 4 15 1 0 15 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -13.8359 8.8354 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026727 > FLUKA > 94780 > - > - > - > - > 16263675 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.1792 -2.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -1.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -2.5719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5156 -2.0541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -2.8708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -3.0897 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 -2.5719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5557 -3.0897 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -2.8708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -2.0541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 1 4 1 0 0 0 0 4 10 1 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 G 6 2 CF3 G 10 4 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 6 7 8 9 M SBL 1 1 2 M SMT 1 CF3 M SBV 1 2 -0.5200 0.3000 M SAL 2 4 10 11 12 13 M SBL 2 1 8 M SMT 2 CF3 M SBV 2 8 0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013564 > ALDRICH > 15225 > - > - > - > - > 16263675 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6494 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -0.5968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008026 > SIGMA-ALDRICH > 46390 > ALDRICH > 128341 > - > - > 16263675 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 -3.5686 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 8 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 9 7 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 10 2 0 0 0 17 11 2 0 0 0 18 17 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 18 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022039 > ALDRICH > 167649 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -1.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003287 > ALDRICH > 186317 > FLUKA > 32330 > - > - > 16263675 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 5 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003289 > ALDRICH > D46904 > FLUKA > 34700 > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0272 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 0.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 1.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 1.4196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 0.1991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 0.1991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 5 2 0 2 6 1 0 3 7 1 0 4 8 1 0 9 10 1 0 3 10 2 0 4 11 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007972 > ALDRICH > 282278 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008042 > ALDRICH > 124753 > FLUKA > 14110 > - > - > 16263675 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1273 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043150 > ALDRICH > 63403 > - > - > - > - > 16263675 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 7 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003069 > ALDRICH > 108227 > FLUKA > 12081 > - > - > 16263675 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.8678 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -2.6798 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5822 -1.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -2.2702 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8678 -3.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -2.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -3.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 3 11 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 11 12 1 0 0 0 0 G 9 5 OCH3 G 11 3 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 9 10 M SBL 1 1 5 M SDI 1 4 0.5700 -2.3600 0.7700 -2.7200 M SMT 1 OCH3 M SBV 1 5 0.7200 0.4100 M SAL 2 2 11 12 M SBL 2 1 6 M SDI 2 4 3.0900 -3.2200 3.5000 -3.2200 M SMT 2 OCH3 M SBV 2 6 0.0000 0.8300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02326951 > FLUKA > 04109 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008018 > FLUKA > 64090 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3308 1.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 1.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 1.4323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -1.4323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 2 5 2 0 1 6 1 0 7 8 2 0 5 8 1 0 4 9 2 0 7 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007989 > SIGMA > 253014 > - > - > - > - > 16263675 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.3454 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 -1.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -0.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 1.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 1.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 11 2 1 0 11 3 1 1 12 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 11 12 1 0 4 13 1 1 6 14 1 6 13 15 2 0 13 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077200 > ALDRICH > 390607 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7095 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 2 9 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 1 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002835 > ALDRICH > 232815 > - > - > - > - > 16263675 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -1.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008023 > ALDRICH > 150703 > FLUKA > 75434 > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.2090 -3.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6894 -3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 -3.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6894 -2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7268 -3.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 -3.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -3.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7268 -2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 -2.3832 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 -3.5842 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2838 -2.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -3.8832 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 7 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.5200 0.3100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265037 > ALDRICH > 667692 > - > - > - > - > 16263675 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -1.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008023 > ALDRICH > 695122 > FLUKA > 75434 > - > - > 16263675 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 -3.5710 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -2.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 0.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 2.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 2.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -2.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 -1.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 3 20 1 0 4 21 1 0 21 22 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 21 M SMT 1 OCH3 M SBV 1 21 -14.7255 10.3380 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017259 > SIGMA > 360376 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007966 > ALDRICH > 94300 > - > - > - > - > 16263675 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007968 > ALDRICH > 135828 > FLUKA > 12070 > - > - > 16263675 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007968 > ALDRICH > 150762 > FLUKA > 12070 > - > - > 16263675 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007968 > ALDRICH > 399337 > FLUKA > 12070 > - > - > 16263675 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 5.6644 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -4.7708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7036 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7036 -5.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6644 -3.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 -4.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -4.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -4.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -4.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -4.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 1 7 2 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 G 18 1 CH3(CH2)9CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 8 9 10 11 12 13 14 15 16 17 18 M SBL 1 1 6 M SMT 1 CH3(CH2)9CH^2 M SBV 1 6 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008962 > ALDRICH > 194190 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.4613 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 -7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -7.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 -7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 -5.0326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 -7.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 -8.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SDI 1 4 6.2600 -7.9600 6.4700 -7.6100 M SMT 1 OCH3 M SBV 1 9 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007986 > ALDRICH > M10050 > - > - > - > - > 16263675 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.4416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 2 10 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000620 > ALDRICH > 362166 > - > - > - > - > 16263675 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.0012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7132 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 G 15 10 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 14 M SMT 1 OCH3 M SBV 1 14 -0.7200 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427249 > ALDRICH > 561088 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007983 > ALDRICH > 190691 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.4000 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -3.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -3.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 -2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 -2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -2.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -2.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -2.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 4 5 2 0 0 0 0 7 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 2 12 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 6 7 2 0 0 0 0 10 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00460866 > ALDRICH > 442607 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 0.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021007 > ALDRICH > 592366 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.7427 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 -2.9042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7819 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3016 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8212 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3408 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 -3.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 -4.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 8 12 2 0 0 0 0 1 13 1 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026989 > ALDRICH > 128201 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3589 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -1.0233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 2.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -2.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 1 0 1 4 2 0 4 5 1 0 3 6 2 0 1 7 1 0 7 8 2 0 5 9 2 0 3 10 1 0 8 9 1 0 2 12 1 0 11 12 2 0 12 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00032278 > FLUKA > 00188 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061138 > ALDRICH > 566403 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015549 > ALDRICH > 566381 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015547 > ALDRICH > 566373 > - > - > - > - > 16263675 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.4250 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4292 0.2083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039895 > ALDRICH > 568406 > - > - > - > - > 16263675 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.8449 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -1.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 1.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 0.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 1 3 1 0 2 4 1 0 1 5 2 0 2 6 2 0 3 7 2 0 4 8 2 0 1 9 1 0 10 11 1 0 11 12 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042935 > FLUKA > 03486 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008002 > ALDRICH > 260797 > - > - > - > - > 16263675 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 1 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 2 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 -5.8682 4.9142 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 14 15 16 M SBL 2 1 14 M SMT 2 NO2 M SBV 2 14 -5.1563 3.6810 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008001 > ALDRICH > 238740 > - > - > - > - > 16263675 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009693 > ALDRICH > 227293 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 7 9 2 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007973 > ALDRICH > 216062 > - > - > - > - > 16263675 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863701 > ALDRICH > 512435 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 3.0751 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -3.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -3.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 -3.3185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -3.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -3.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -4.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -3.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -3.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -3.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -4.2267 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00018903 > ALDRICH > 118052 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.3334 -3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 -2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3726 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 -3.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8934 -2.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 -3.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -2.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -3.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 -3.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 -3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 -2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -4.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -3.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 1 6 2 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 9 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 G 14 9 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -0.4300 0.4300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008781 > ALDRICH > A8759 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.1884 -1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 -0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 0.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 1.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026125 > ALDRICH > 422894 > - > - > - > - > 16263675 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.2527 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -3.0167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1514 -3.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 -3.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 -3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -3.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -3.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 -2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 1 9 2 0 0 0 0 5 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015153 > ALDRICH > 445487 > - > - > - > - > 16263675 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -0.6504 2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 1.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 5.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 2.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -5.1673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013008 > ALDRICH > G6104 > FLUKA > 50070 > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 6 10 1 0 10 11 1 0 4 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007987 > ALDRICH > D131202 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 0.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021007 > ALDRICH > 63336 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.5292 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -1.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -2.5198 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.0470 -2.2219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -3.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039360 > ALDRICH > 24350 > - > - > - > - > 16263675 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.4250 -0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 0.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 13 2 0 0 0 0 17 14 1 0 0 0 0 18 17 2 0 0 0 0 18 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095500 > FLUKA > 71425 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.5313 0.9209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 3.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 -1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 -1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 -2.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 -2.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 3.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008782 > ALDRICH > 537063 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 6 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017145 > ALDRICH > 387738 > - > - > - > - > 16263675 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -2.2645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.4423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 2 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 11 15 1 0 14 16 1 0 17 16 1 0 18 17 1 0 19 18 1 0 17 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00018905 > ALDRICH > 561177 > - > - > - > - > 16263675 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.2124 0.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.0073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -3.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -3.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 3.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042937 > ALDRICH > 329290 > FLUKA > 39895 > - > - > 16263675 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.7117 -1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -0.6523 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7135 -0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 -0.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 -0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003282 > ALDRICH > D207608 > FLUKA > 43010 > - > - > 16263675 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008867 > ALDRICH > 226254 > FLUKA > 38401 > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -0.9733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 0.4507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 4 5 6 7 M SBL 1 1 3 M SMT 1 ^CCl3 M SBV 1 3 -6.1862 3.9238 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008009 > ALDRICH > 217344 > FLUKA > 91070 > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012376 > ALDRICH > 308595 > - > - > - > - > 16263675 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0030 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 1.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002212 > ALDRICH > 131768 > FLUKA > 84245 > - > - > 16263675 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.5356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 2 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -4.4443 3.4747 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 13 14 15 16 M SBL 2 1 13 M SMT 2 ^CF3 M SBV 2 13 -5.8682 3.8858 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093941 > ALDRICH > 536296 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.0376 -3.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5592 -2.9062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0768 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 -3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 -2.8992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5633 -2.3062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -2.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -3.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -3.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012228 > ALDRICH > 365394 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.4908 -6.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -7.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -7.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -7.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -6.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -6.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -5.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 -4.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 -4.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 -8.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 -7.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -7.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -8.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 4 5 1 0 0 0 0 11 14 1 0 0 0 0 5 6 2 0 0 0 0 10 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017129 > ALDRICH > 567612 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.6493 -0.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 0.2138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -2.8114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 2.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008008 > ALDRICH > 144657 > FLUKA > 91672 > - > - > 16263675 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 4.6917 -6.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4042 -5.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9792 -5.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1167 -6.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2625 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -4.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -5.3167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -6.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -6.5542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -6.5542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -4.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -5.3167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -6.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -6.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -6.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -5.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 5 2 0 0 0 0 16 6 2 0 0 0 0 17 6 1 0 0 0 0 18 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00446345 > ALDRICH > 596647 > - > - > - > - > 16263675 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 -0.0028 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -0.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 -0.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007941 > SIGMA-ALDRICH > 221198 > - > - > - > - > 16263675 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003280 > ALDRICH > 473936 > SIGMA > M2769 > - > - > 16263675 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 3.8509 -3.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -3.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 -2.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 -2.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 -2.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 -1.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -3.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -3.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 -4.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3903 -4.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 -5.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 -5.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4077 -6.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 -6.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 7 5 1 0 0 0 0 4 6 2 0 0 0 0 2 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10565634 > ALDRICH > 686492 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 M CHG 4 10 1 12 -1 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.7120 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 13 14 15 M SBL 2 1 13 M SMT 2 ^NO2 M SBV 2 13 0.7120 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007985 > ALDRICH > D193801 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3638 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 0.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 1.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 3 5 1 0 2 6 1 0 1 7 2 0 3 8 2 0 7 9 1 0 8 10 1 0 9 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007981 > ALDRICH > A89804 > FLUKA > 10710 > - > - > 16263675 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 5.6959 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008038 > ALDRICH > O601 > FLUKA > 85702 > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0692 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011642 > ALDRICH > 222798 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0692 -0.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 3 5 1 0 3 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003284 > SIGMA-ALDRICH > 15440 > RIEDEL > 34440 > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7095 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 2 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044021 > ALDRICH > 556734 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025495 > ALDRICH > 648744 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 2 11 1 0 0 0 1 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083524 > ALDRICH > 559482 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.5837 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 1.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 1.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 -0.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -0.0344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00462212 > ALDRICH > 596434 > - > - > - > - > 16263675 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 2.2081 -6.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -5.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -6.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0452 -5.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 -5.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 -4.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 -7.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -5.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 -5.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 -6.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -7.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -5.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0333 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 -5.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4596 -5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 11 1 0 0 0 0 7 10 2 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 12 13 1 0 0 0 0 3 1 2 0 0 0 0 2 14 1 0 0 0 0 4 9 1 0 0 0 0 14 15 1 0 0 0 0 1 5 1 0 0 0 0 15 16 1 0 0 0 0 2 6 2 0 0 0 0 16 17 1 0 0 0 0 3 7 1 0 0 0 0 17 18 1 0 0 0 0 5 8 2 0 0 0 0 18 19 1 0 0 0 0 8 9 1 0 0 0 0 19 20 1 0 0 0 0 8 10 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017286 > FLUKA > 76390 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061137 > ALDRICH > 579491 > - > - > - > - > 16263675 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784338 > ALDRICH > 577243 > - > - > - > - > 16263675 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 1.0584 -4.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -4.9944 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4873 -4.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -4.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -4.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 -4.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -4.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -5.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -3.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -4.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6167 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3292 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0417 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7542 -5.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4667 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1792 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 10 11 1 0 0 0 0 3 2 1 0 0 0 0 11 12 1 0 0 0 0 4 3 1 0 0 0 0 12 13 1 0 0 0 0 5 4 1 0 0 0 0 13 14 1 0 0 0 0 6 5 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 1 0 0 0 0 2 8 1 0 0 0 0 16 17 1 0 0 0 0 7 9 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 10 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085551 > ALDRICH > 576670 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.0596 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 -2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.4707 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -3.3208 2.3318 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024599 > ALDRICH > 593478 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.5906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.5906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2897 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.1666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 ^CF3 M SBV 1 10 -6.3139 5.2229 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051806 > ALDRICH > 555533 > - > - > - > - > 16263675 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 3.7741 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 -6.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 -6.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -6.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 -5.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -6.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 -6.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -5.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 -5.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0715 -5.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 -6.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 -5.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053435 > ALDRICH > 593575 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.2664 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -0.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043643 > ALDRICH > 451452 > - > - > - > - > 16263675 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.8554 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 17 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075427 > ALDRICH > 348996 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007970 > ALDRICH > 121703 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008015 > ALDRICH > D54400 > - > - > - > - > 16263675 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.9349 0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 1.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -1.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 1.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -1.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 0.3549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 0.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082354 > ALDRICH > 445495 > - > - > - > - > 16263675 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -1.0726 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -0.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 -1.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -0.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 2 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 3 1 0 0 0 7 15 2 0 0 0 5 16 1 0 0 0 10 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 9 1 0 0 0 10 21 1 0 0 0 21 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 23 M SMT 1 OCH3 M SBV 1 23 -5.5658 2.1621 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021630 > ALDRICH > 371629 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3931 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 0.3791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -2.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 2.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009301 > ALDRICH > 252875 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00033848 > ALDRICH > 592919 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007990 > ALDRICH > 260819 > - > - > - > - > 16263675 $$$$ 19 20 0 0 0 1 V2000 -1.9000 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1207 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6759 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9000 -0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3552 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4517 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6759 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4172 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4517 -0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 1.2103 0.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0.4069 1.3586 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2310 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 1.9828 0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 2.7655 0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 3.5517 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 2.7724 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 4.3448 0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 3.5517 -1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 4.3345 -0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 8 10 1 0 0 0 8 11 2 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 18 2 0 0 0 17 19 2 0 0 0 7 9 2 0 0 0 18 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093990 > ALDRICH > 541702 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007993 > ALDRICH > C23802 > - > - > - > - > 16263675 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009302 > ALDRICH > 302570 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.9321 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 -0.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -2.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007997 > ALDRICH > 270253 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.9203 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -0.2547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -2.4942 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007992 > ALDRICH > 209449 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 -4.0218 4.5891 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060098 > ALDRICH > 513253 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 1 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007976 > ALDRICH > 191426 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.4729 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5692 -2.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5692 -2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -3.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 1 1 0 0 0 0 1 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008033 > ALDRICH > C80806 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2637 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 2 9 1 0 0 0 6 10 1 0 0 0 5 11 1 0 0 0 8 12 1 0 0 0 8 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00186236 > ALDRICH > 655880 > - > - > - > - > 16263675 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.4252 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 7 11 1 0 9 12 1 0 9 13 2 0 4 14 1 0 14 15 1 0 1 16 1 0 16 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369788 > ALDRICH > 655279 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.0291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 1 11 1 0 6 12 1 0 3 13 1 0 13 14 2 0 13 15 1 0 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 13 M SMT 1 NO2 M SBV 1 13 -3.8272 2.2623 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024301 > ALDRICH > 641715 > - > - > - > - > 16263675 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.6747 -6.8912 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3892 -6.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 -5.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -6.8898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2687 -7.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -7.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -6.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8958 -6.6708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -7.6833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 6 7 1 0 0 0 0 1 4 1 0 0 0 0 5 8 1 0 0 0 0 2 5 1 0 0 0 0 5 9 1 0 0 0 0 1 6 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077565 > ALDRICH > 644153 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7361 -0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -1.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 0.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 0.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 1.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021006 > ALDRICH > 592463 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0690 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 1.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.2376 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369716 > ALDRICH > 631000 > - > - > - > - > 16263675 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.9914 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 0.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 4 9 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 7 13 1 0 0 0 7 14 1 0 0 0 9 15 1 0 0 0 9 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265161 > ALDRICH > 682195 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007978 > ALDRICH > 860417 > FLUKA > 84230 > - > - > 16263675 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008027 > ALDRICH > C0267 > FLUKA > 22788 > - > - > 16263675 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008027 > ALDRICH > 22790 > FLUKA > 22788 > - > - > 16263675 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.5590 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 1.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 1.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -0.9204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -0.6195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 0.5036 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -0.9175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.2055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 0.5065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 3 5 2 0 2 6 1 0 1 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 3 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 6 M SMT 1 ^CF3 M SBV 1 6 0.7145 0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 11 12 13 14 M SBL 2 1 10 M SMT 2 CF3 M SBV 2 10 -0.7120 0.4082 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000412 > FLUKA > 65945 > - > - > - > - > 16263675 $$$$ 31 32 0 0 0 0 0 0 0 0 1 V2000 -1.0539 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 0.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -0.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 0.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 -1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 -1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -2.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 -2.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 -1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -2.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 -2.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 -0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 2.2301 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -0.2406 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 1.5789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 1.4066 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 4 6 2 0 0 0 5 7 1 0 0 0 1 8 1 0 0 0 1 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 8 2 0 0 0 9 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 19 13 1 0 0 0 20 19 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 7 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 7 1 0 0 0 26 28 1 0 0 0 24 29 1 0 0 0 27 30 1 0 0 0 25 31 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128813 > ALDRICH > 371548 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.8510 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 -1.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 2.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 -2.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 -0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 3 7 1 0 5 8 1 0 7 9 2 0 7 10 1 0 8 12 1 0 11 12 2 0 12 13 1 0 6 14 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 ^OCH3 M SBV 1 14 1.1566 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01463336 > ALDRICH > 651524 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784401 > ALDRICH > 657921 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.8854 -3.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 -3.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 -3.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 -2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 -2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 2 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00031033 > ALDRICH > 682187 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008034 > ALDRICH > 129593 > FLUKA > 63340 > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.3464 -2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 -2.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -3.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 -3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 -2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 -2.6034 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -4.3719 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 -2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 -1.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 -2.8258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00178771 > ALDRICH > 680389 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 8 12 2 0 0 0 9 13 1 0 0 0 13 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009046 > ALDRICH > D100951 > FLUKA > 32570 > - > - > 16263675 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 6.0104 -3.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5192 -2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 -3.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 -2.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 -2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 -3.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 2 4 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044023 > ALDRICH > 370452 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003276 > ALDRICH > 133329 > FLUKA > 47712 > - > - > 16263675 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7819 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004047 > ALDRICH > 127752 > FLUKA > 70690 > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 8 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003283 > ALDRICH > M46802 > FLUKA > 66910 > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.1375 -3.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -3.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -3.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 -3.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042672 > FLUKA > 03951 > - > - > - > - > 16263675 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 2 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026728 > ALDRICH > 10908 > FLUKA > 00470 > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6401 -0.6316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 2.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003277 > ALDRICH > 117471 > FLUKA > 19935 > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.8469 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -2.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -0.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 2.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008005 > ALDRICH > E43209 > FLUKA > 75780 > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014415 > ALDRICH > 55617 > - > - > - > - > 16263675 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -1.4599 -0.7991 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -0.7991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 0.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -1.0126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 -1.5960 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -0.4061 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 0.7393 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 1.0407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 1.6241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 1.3916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 7 5 1 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077822 > ALDRICH > 376116 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 4 7 2 0 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008780 > ALDRICH > A8732 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 4 7 2 0 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008780 > ALDRICH > 538329 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.5646 -0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.4235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -3.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 3.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 3.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075378 > ALDRICH > 347159 > FLUKA > 40735 > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.9792 0.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 -0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -0.4299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041894 > ALDRICH > 19240 > - > - > - > - > 16263675 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -3.9283 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 2 12 2 0 0 0 4 13 2 0 0 0 9 14 2 0 0 0 11 15 2 0 0 0 11 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026262 > ALDRICH > E2376 > - > - > - > - > 16263675 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.8632 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -0.3549 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008025 > ALDRICH > 301272 > FLUKA > 16082 > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 4 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00157694 > ALDRICH > 631205 > - > - > - > - > 16263675 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.8144 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 -0.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 -0.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -0.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -1.4283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 0.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 9 12 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039070 > SIGMA > A9527 > - > - > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 3 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008007 > ALDRICH > O9328 > FLUKA > 75770 > - > - > 16263675 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4829 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 5 6 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 4 M SMT 1 CN M SBV 1 4 -3.2604 3.2320 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008024 > ALDRICH > 108448 > FLUKA > 28280 > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.2866 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -4.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -4.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -2.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 -2.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -5.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 -5.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 G 11 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 9 M SDI 1 4 4.8200 -4.9800 5.2300 -4.9500 M SMT 1 OCH3 M SBV 1 9 -0.0400 0.6200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00086774 > ALDRICH > 593249 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014122 > ALDRICH > 592692 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014124 > ALDRICH > 592803 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.5057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -3.1367 3.1453 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014798 > ALDRICH > 594512 > - > - > - > - > 16263675 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 0.5234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 1.9473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 3 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 ^CF3 M SBV 1 10 -5.8682 5.1197 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 14 15 16 17 M SBL 2 1 14 M SMT 2 CF3 M SBV 2 14 -5.1563 3.8865 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015511 > ALDRICH > 559997 > - > - > - > - > 16263675 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 5.8875 -4.4958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6021 -4.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 -4.4958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6021 -3.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0333 -4.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3187 -5.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -5.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0313 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -4.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -5.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 -5.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 -5.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -5.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -6.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 -6.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 -6.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 -7.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 -8.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 -7.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 -6.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055354 > ALDRICH > 559784 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7157 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.2077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00088588 > ALDRICH > 593133 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00182456 > ALDRICH > 630993 > - > - > - > - > 16263675 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 13 15 1 0 15 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798556 > ALDRICH > 636878 > - > - > - > - > 16263675 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.1292 -3.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -3.5583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 6 7 1 0 0 0 0 2 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411366 > ALDRICH > 645567 > - > - > - > - > 16263675 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.7855 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -0.2049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 1.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 0.2077 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5017 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -0.2034 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 2 0 0 0 0 1 17 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 G 17 1 NO2 M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 16 M SMT 1 NO2 M SBV 1 16 0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01215270 > ALDRICH > 642355 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 2 2 0 6 9 1 0 1 10 2 0 7 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035785 > ALDRICH > 548243 > - > - > - > - > 16263675 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1409 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 2 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017107 > ALDRICH > 638897 > - > - > - > - > 16263675 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.9792 -3.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 -3.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 -3.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -3.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5320 -3.3229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -3.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -2.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 2 9 2 0 0 0 0 7 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008045 > ALDRICH > 292893 > - > - > - > - > 16263675 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3708 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 9 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863768 > ALDRICH > 29263 > - > - > - > - > 16263675 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014965 > ALDRICH > 631361 > - > - > - > - > 16263675 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 3 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 12 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798057 > ALDRICH > 593362 > - > - > - > - > 16263675 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5580 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 1.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 -0.2127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 2.7985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 2.7985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009670 > ALDRICH > 242098 > FLUKA > 69460 > - > - > 16263675 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -1.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008039 > ALDRICH > 143936 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.3726 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -0.4118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -2.0575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 3 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -5.8144 3.8865 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061146 > ALDRICH > 537845 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 4 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025528 > ALDRICH > 328812 > FLUKA > 00405 > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021017 > ALDRICH > 631019 > - > - > - > - > 16263675 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021020 > ALDRICH > 593036 > - > - > - > - > 16263675 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 3 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021005 > ALDRICH > 592587 > - > - > - > - > 16263675 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4118 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 1 0 0 0 2 7 1 0 0 0 3 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 1 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____704938 > ALDRICH > 704938 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 1 11 1 0 3 12 1 0 12 13 2 0 12 14 1 0 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 NO2 M SCL 1 M SBV 1 12 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09036361 > FLUKA > 32733 > - > - > - > - > 16263675 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4132 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 1 12 1 0 12 13 2 0 12 14 1 0 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^NO2 M SCL 1 M SBV 1 12 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > F______32731 > FLUKA > 32731 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 4.9582 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 -3.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9974 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 -2.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 -3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 -3.6743 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08234837 > ALDRICH > 701262 > - > - > - > - > 16263675 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4118 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 4 12 2 0 0 0 5 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 14 2 0 0 0 3 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11656095 > ALDRICH > 704911 > - > - > - > - > 16263675 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 4 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025528 > ALDRICH > 688789 > FLUKA > 00405 > - > - > 16263675 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -1.1206 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -0.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 -0.2691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 0.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 5 1 0 4 6 2 0 4 2 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00468053 > FLUKA > 04704 > - > - > - > - > 16263675 $$$$