15 15 0 0 1 0 0 0 0 0 1 V2000 -1.3687 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 1 6 1 0 6 7 1 0 7 1 1 0 2 8 1 6 8 14 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 9 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06659124 > ALDRICH > 711845 > - > - > - > - > 16259894 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 -0.3597 0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 1 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 1 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 14 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 ^Boc M SBV 1 14 -6.9449 5.2673 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07372495 > ALDRICH > 697680 > - > - > - > - > 16259894 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 0.1311 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -0.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 0.4356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 5 7 1 1 6 8 1 0 8 9 3 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860908 > ALDRICH > 711926 > - > - > - > - > 16259894 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 -0.2613 -0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -0.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 0.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 0.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 0.2234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 5 7 1 6 6 8 1 0 8 9 3 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861006 > ALDRICH > 711918 > - > - > - > - > 16259894 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 2.1225 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 0.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 1.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 -1.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 2 6 2 0 3 7 1 1 7 8 1 0 4 9 1 0 8 15 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 9 M SMT 1 ^Boc M SBV 1 9 0.7075 -0.4243 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07372880 > ALDRICH > 697923 > - > - > - > - > 16259894 $$$$ 22 22 0 0 1 0 0 0 0 0 1 V2000 -2.8051 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 0.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 2.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 0.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 -0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -1.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 -1.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 -0.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 -1.2311 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5171 -2.0532 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 20 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 8 12 1 1 12 18 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 2 0 13 18 1 0 20 21 2 0 21 22 2 0 M CHG 2 21 1 22 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00237570 > ALDRICH > 712248 > - > - > - > - > 16259894 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 -0.3597 0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 6 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 1 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 14 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 ^Boc M SBV 1 14 -6.9449 5.2673 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07372496 > ALDRICH > 698660 > - > - > - > - > 16259894 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 -1.3687 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 1 6 1 0 6 7 1 0 7 1 1 0 2 8 1 1 8 14 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 9 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06659132 > ALDRICH > 712043 > - > - > - > - > 16259894 $$$$ 27 28 0 0 1 0 0 0 0 0 1 V2000 -5.1371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 -0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 -0.7697 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1297 -0.7697 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.2792 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -0.5887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 8 12 1 1 0 0 12 13 2 0 0 0 13 14 2 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 15 1 0 0 0 17 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 N3 M SBV 1 12 -8.4544 3.5658 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____690767 > ALDRICH > 690767 > - > - > - > - > 16259894 $$$$ 32 32 0 0 1 0 0 0 0 0 1 V2000 -3.6916 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 0.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 0.7026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 -0.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 -1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5396 -1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 0.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 -0.4782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6842 -0.4782 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.6817 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 0.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 1 9 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 2 0 0 0 10 15 1 0 0 0 5 17 1 1 0 0 17 18 2 0 0 0 18 19 2 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 20 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 27 20 1 0 0 0 22 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 22 1 0 0 0 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 N3 M SBV 1 16 -8.4699 4.3300 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____690651 > ALDRICH > 690651 > - > - > - > - > 16259894 $$$$ 28 29 0 0 1 0 0 0 0 0 1 V2000 -1.8229 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 -2.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -2.3104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2555 -2.0104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7752 -2.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -3.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -2.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -0.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -0.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -3.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -3.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -3.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 8 1 0 0 0 0 2 19 2 0 0 0 0 7 20 2 0 0 0 0 4 21 1 6 0 0 0 5 22 1 6 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064440 > ALDRICH > 371416 > FLUKA > 43821 > - > - > 16259894 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 0.8653 0.8357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 0.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 2 6 2 0 5 7 1 0 5 8 2 0 9 1 1 1 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798365 > ALDRICH > 461644 > - > - > - > - > 16259894 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 -0.0012 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 1 0 0 2 5 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192212 > ALDRICH > 410918 > - > - > - > - > 16259894 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 3 9 1 1 0 0 4 10 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004238 > ALDRICH > 483796 > FLUKA > 95320 > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -2.1422 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 8 12 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004244 > ALDRICH > 113069 > FLUKA > 78842 > - > - > 16259894 $$$$ 26 27 0 0 1 0 0 0 0 0 1 V2000 -0.9390 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 2.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -2.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 4 9 1 1 0 0 3 10 1 1 0 0 10 11 1 0 0 0 9 12 1 0 0 0 11 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 15 20 1 0 0 0 11 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 21 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 Ph M SBV 1 14 -4.5445 4.5568 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 21 22 23 24 25 26 M SBL 2 1 21 M SMT 2 ^Ph M SBV 2 21 -5.2565 4.1458 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063222 > ALDRICH > 163449 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 3 7 1 6 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063164 > ALDRICH > 279889 > - > - > - > - > 16259894 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 4 9 1 6 0 0 3 10 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064207 > SIGMA-ALDRICH > 251380 > FLUKA > 95318 > - > - > 16259894 $$$$ 6 5 0 0 1 0 0 0 0 0 1 V2000 -0.3560 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 1 5 1 6 2 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068311 > FLUKA > 69776 > - > - > - > - > 16259894 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 0.3560 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 6 1 0 0 0 2 11 1 1 0 0 6 12 2 0 0 0 12 7 1 0 0 0 8 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274088 > ALDRICH > 474533 > - > - > - > - > 16259894 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 -3.2139 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 1 6 0 0 10 8 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 13 14 1 0 0 0 14 11 1 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077433 > ALDRICH > 461431 > - > - > - > - > 16259894 $$$$ 28 29 0 0 1 0 0 0 0 0 1 V2000 -0.3560 1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 1 1 0 0 3 8 1 1 0 0 5 9 2 0 0 0 2 10 2 0 0 0 7 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 8 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 22 25 1 0 0 0 15 26 1 0 0 0 18 27 2 0 0 0 11 28 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008552 > ALDRICH > 302813 > FLUKA > 43822 > - > - > 16259894 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 -3.2139 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 1 1 0 0 10 8 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 13 14 1 0 0 0 14 11 1 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077432 > ALDRICH > 461423 > FLUKA > 77996 > - > - > 16259894 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 0.0000 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 3 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 5 8 1 1 0 0 6 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075195 > ALDRICH > 340499 > - > - > - > - > 16259894 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 -1.5380 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 1.1103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 0.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 12 13 1 0 0 0 10 14 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 14 18 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00869714 > ALDRICH > 545740 > - > - > - > - > 16259894 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 -1.5380 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 1.1103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 0.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 12 13 1 0 0 0 10 14 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 14 18 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00866152 > ALDRICH > 482641 > - > - > - > - > 16259894 $$$$ 6 5 0 0 1 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 2 5 1 1 0 0 3 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064266 > SIGMA-ALDRICH > 27715 > FLUKA > 69771 > SIGMA > L1750 > 16259894 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 -1.0717 0.2049 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -1.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 1.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 6 9 1 1 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083169 > ALDRICH > A154 > - > - > - > - > 16259894 $$$$ 31 31 0 0 1 0 0 0 0 0 1 V2000 -0.9042 1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 0.7968 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 4 7 1 1 0 0 3 8 1 1 0 0 5 9 2 0 0 0 2 10 2 0 0 0 7 11 1 0 0 0 11 12 1 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 17 1 0 0 0 17 12 2 0 0 0 8 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 19 2 0 0 0 22 25 1 0 0 0 15 26 1 0 0 0 18 27 2 0 0 0 11 28 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149567 > ALDRICH > 108081 > - > - > - > - > 16259894 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 1 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 1 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064251 > ALDRICH > 154210 > FLUKA > 63450 > - > - > 16259894 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 0.6918 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -0.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.0214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 2 8 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00067109 > ALDRICH > 25113 > - > - > - > - > 16259894 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004495 > ALDRICH > M2004 > FLUKA > 63460 > - > - > 16259894 $$$$ 122132 0 0 1 0 0 0 0 0 1 V2000 2.3836 -4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -4.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 -4.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 -3.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -2.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -2.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -2.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -1.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -2.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -0.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -2.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -5.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -2.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 -3.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 -6.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -6.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -5.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -5.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -7.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 -7.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -7.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -8.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -8.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -9.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 -8.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4105 -8.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -9.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -9.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -9.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -7.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -5.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -5.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 -4.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -3.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -3.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7204 -3.5310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0125 -4.0402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6000 -4.0402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9245 -3.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7188 -2.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -6.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 -6.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6442 -5.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 -5.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 -5.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 -5.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2317 -5.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5228 -5.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1116 -5.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -5.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9922 -5.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2874 -5.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9885 -4.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4019 -4.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2922 -6.1851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2769 -4.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8783 -5.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2193 -4.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 -6.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 -4.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7282 -4.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 -4.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4689 -3.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -2.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4650 -2.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8730 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5790 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8797 -3.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 -1.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4609 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7581 -0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3461 -0.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6395 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3496 0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7584 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4651 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2327 -0.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 0.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6460 0.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8726 -1.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7673 -3.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -2.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 -3.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 -1.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 1.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 2.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 2.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 0.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -2.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -0.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -2.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -4.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -6.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -6.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3500 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -4.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14 9 1 0 0 0 0 59 60 2 0 0 0 0 29 30 1 0 0 0 0 60 61 1 0 0 0 0 3 7 1 0 0 0 0 61 62 2 0 0 0 0 30 31 1 0 0 0 0 62 63 1 0 0 0 0 11 15 1 0 0 0 0 63 64 2 0 0 0 0 64 59 1 0 0 0 0 31 32 2 0 0 0 0 61 65 1 0 0 0 0 3 4 2 0 0 0 0 63 66 1 0 0 0 0 32 33 1 0 0 0 0 62 67 1 0 0 0 0 13 16 1 0 0 0 0 58 68 2 0 0 0 0 33 34 2 0 0 0 0 51 69 1 0 0 0 0 7 8 1 0 0 0 0 55 70 1 0 0 0 0 34 35 1 0 0 0 0 70 71 2 0 0 0 0 12 17 1 0 0 0 0 70 72 1 0 0 0 0 48 72 1 6 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 33 37 1 0 0 0 0 75 76 2 0 0 0 0 8 18 2 0 0 0 0 76 77 1 0 0 0 0 35 38 1 0 0 0 0 77 78 2 0 0 0 0 78 73 1 0 0 0 0 8 9 1 0 0 0 0 75 79 1 0 0 0 0 34 39 1 0 0 0 0 79 80 1 0 0 0 0 4 5 1 0 0 0 0 80 81 1 0 0 0 0 30 40 2 0 0 0 0 81 82 2 0 0 0 0 23 19 1 0 0 0 0 82 83 1 0 0 0 0 5 20 1 0 0 0 0 83 84 2 0 0 0 0 27 41 1 0 0 0 0 84 85 1 0 0 0 0 9 10 2 0 0 0 0 85 86 2 0 0 0 0 86 81 1 0 0 0 0 41 42 2 0 0 0 0 83 87 1 0 0 0 0 20 21 2 0 0 0 0 85 88 1 0 0 0 0 41 43 1 0 0 0 0 84 89 1 0 0 0 0 44 45 1 0 0 0 0 80 90 2 0 0 0 0 2 3 1 0 0 0 0 73 91 1 0 0 0 0 20 22 1 0 0 0 0 77 92 1 0 0 0 0 10 11 1 0 0 0 0 92 93 2 0 0 0 0 5 6 2 0 0 0 0 92 94 1 0 0 0 0 49 94 1 1 0 0 0 23 24 2 0 0 0 0 11 12 2 0 0 0 0 95 96 2 0 0 0 0 44 49 1 0 0 0 0 96 97 1 0 0 0 0 45 46 1 0 0 0 0 97 98 2 0 0 0 0 46 47 1 0 0 0 0 98 99 1 0 0 0 0 47 48 1 0 0 0 0 99100 2 0 0 0 0 100 95 1 0 0 0 0 48 49 1 0 0 0 0 97101 1 0 0 0 0 47 43 1 1 0 0 0 101102 1 0 0 0 0 24 25 1 0 0 0 0 102103 1 0 0 0 0 45 50 1 1 0 0 0 103104 2 0 0 0 0 6 1 1 0 0 0 0 104105 1 0 0 0 0 25 26 2 0 0 0 0 105106 2 0 0 0 0 51 52 2 0 0 0 0 106107 1 0 0 0 0 12 13 1 0 0 0 0 107108 2 0 0 0 0 108103 1 0 0 0 0 52 53 1 0 0 0 0 105109 1 0 0 0 0 26 27 1 0 0 0 0 107110 1 0 0 0 0 53 54 2 0 0 0 0 106111 1 0 0 0 0 1 2 2 0 0 0 0 102112 2 0 0 0 0 54 55 1 0 0 0 0 95113 1 0 0 0 0 27 28 2 0 0 0 0 99114 1 0 0 0 0 55 56 2 0 0 0 0 114115 2 0 0 0 0 56 51 1 0 0 0 0 114116 1 0 0 0 0 50116 1 0 0 0 0 46 22 1 6 0 0 0 28 23 1 0 0 0 0 1117 1 0 0 0 0 53 57 1 0 0 0 0 24118 1 0 0 0 0 13 14 2 0 0 0 0 52119 1 0 0 0 0 57 58 1 0 0 0 0 74120 1 0 0 0 0 25 29 1 0 0 0 0 96121 1 0 0 0 0 58 59 1 0 0 0 0 2122 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066397 > FLUKA > 96311 > - > - > - > - > 16259894 $$$$ 20 19 0 0 1 0 0 0 0 0 1 V2000 3.9226 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -3.1589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5545 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 -3.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -2.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -3.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -2.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -3.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -4.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5845 -4.0578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8834 -4.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1023 -3.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -4.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -4.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 1 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 11 19 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 11 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 -0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00672513 > ALDRICH > 671983 > - > - > - > - > 16259894 $$$$ 20 19 0 0 1 0 0 0 0 0 1 V2000 3.9226 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -3.1589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5545 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 -3.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -2.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -3.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -2.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -3.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -4.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5845 -4.0578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8834 -4.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1023 -3.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -4.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -4.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 6 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 11 19 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 11 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 -0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01317723 > ALDRICH > 672092 > - > - > - > - > 16259894 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 2.9190 -6.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -6.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 -7.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -6.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -6.1459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6323 -5.7361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9190 -4.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -7.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 -7.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 -5.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -6.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4858 -5.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -6.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4858 -4.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -6.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -6.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9112 -7.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -7.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 2 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 16 1 6 0 0 0 6 8 1 0 0 0 0 14 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 G 17 14 COOH M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 15 M SDI 1 4 6.9900 -6.6900 7.4000 -6.6900 M SMT 1 COOH M SBV 1 15 0.0000 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066545 > FLUKA > 00012 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 5.9750 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9750 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -7.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2583 -7.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2583 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -8.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -4.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -7.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -7.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 3 9 1 1 0 0 0 10 4 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 6 0 0 0 5 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066278 > FLUKA > 85091 > SIGMA > S5375 > - > - > 16259894 $$$$ 21 20 0 0 1 0 0 0 0 0 1 V2000 8.7479 -2.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7479 -1.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -3.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -2.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4469 -3.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -3.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0460 -3.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -3.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -3.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -4.2993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3470 -2.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -2.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2442 -3.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -2.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 -3.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -5.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -5.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 -5.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -5.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 -5.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 -5.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 9 12 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 10 16 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 9 1 0 0 0 0 1 5 1 0 0 0 0 10 6 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 G 16 10 (CH2)5CH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 16 17 18 19 20 21 M SBL 1 1 10 M SDI 1 4 1.5600 -4.8200 1.9700 -4.8200 M SMT 1 (CH2)5CH3 M SBV 1 10 0.0000 0.8000 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00084840 > ALDRICH > 83903 > - > - > - > - > 16259894 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 0.6918 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -0.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.0214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 2 8 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044962 > ALDRICH > 25112 > - > - > - > - > 16259894 $$$$ 41 40 0 0 1 0 0 0 0 0 1 V2000 -8.9309 -0.5621 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 -8.2164 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.5621 0.0000 C 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 1.0717 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 -0.9746 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 25 24 1 0 0 0 26 25 1 0 0 0 3 27 1 6 0 0 5 28 2 0 0 0 7 29 1 6 0 0 29 30 1 0 0 0 9 31 2 0 0 0 11 32 1 6 0 0 13 33 2 0 0 0 15 34 1 6 0 0 34 35 1 0 0 0 17 36 2 0 0 0 21 37 2 0 0 0 19 38 1 6 0 0 23 39 1 6 0 0 39 40 1 0 0 0 25 41 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00221504 > ALDRICH > 27826 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 0.7234 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 1.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 2 6 1 0 0 0 3 7 1 1 0 0 5 8 1 0 0 0 5 9 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00145262 > ALDRICH > 56193 > - > - > - > - > 16259894 $$$$ 9 8 0 0 0 1 V2000 -1.2207 -0.4966 0.0000 C 0 0 3 0 0 0 0 0 0 -0.0517 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3862 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2207 -1.9276 0.0000 C 0 0 0 0 0 0 0 0 0 1.1207 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5586 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 2.2862 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 3.4552 -0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 2.2862 1.7621 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00870848 > ALDRICH > 559016 > - > - > - > - > 16259894 $$$$ 26 27 0 0 1 0 0 0 0 0 1 V2000 -0.9390 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 2.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -2.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 4 9 1 1 0 0 3 10 1 1 0 0 10 11 1 0 0 0 9 12 1 0 0 0 11 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 15 20 1 0 0 0 11 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 21 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 Ph M SBV 1 14 -4.5445 4.5568 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 21 22 23 24 25 26 M SBL 2 1 21 M SMT 2 ^Ph M SBV 2 21 -5.2565 4.1458 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063222 > ALDRICH > 33610 > - > - > - > - > 16259894 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063166 > ALDRICH > 245526 > FLUKA > 66127 > - > - > 16259894 $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 11 15 1 6 0 0 5 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 ^OCH3 M SBV 1 17 -6.2832 3.6452 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010500 > ALDRICH > 284785 > FLUKA > 65126 > - > - > 16259894 $$$$ 19 20 0 0 1 0 0 0 0 0 1 V2000 1.0729 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 6 0 0 1 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 1 2 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 10 17 2 0 0 0 3 18 2 0 0 0 3 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00673316 > ALDRICH > 471909 > SIGMA > K2135 > - > - > 16259894 $$$$ 22 21 0 0 1 0 0 0 0 0 1 V2000 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 4 9 1 6 0 0 3 10 1 6 0 0 11 9 1 0 0 0 12 10 1 0 0 0 12 13 2 0 0 0 11 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 11 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 14 M SMT 1 ^t-Bu M SBV 1 14 -4.9124 4.9586 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 19 20 21 22 M SBL 2 1 18 M SMT 2 t-Bu M SBV 2 18 -3.4834 4.1336 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015634 > ALDRICH > 43456 > - > - > - > - > 16259894 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.8965 0.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -1.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 1.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 0.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 -0.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 6 12 1 0 3 7 2 0 2 8 2 0 6 9 1 0 1 10 1 0 10 11 1 0 11 12 1 0 4 5 2 0 9 13 1 0 14 13 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043140 > FLUKA > 63176 > - > - > - > - > 16259894 $$$$ 6 5 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 -0.9960 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 5 1 0 3 6 2 0 1 4 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064205 > ALDRICH > 306797 > FLUKA > 26155 > - > - > 16259894 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 -0.3572 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 2 4 1 6 0 0 1 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191370 > ALDRICH > 453382 > - > - > - > - > 16259894 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 0.0000 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.9746 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 6 1 0 0 0 4 7 2 0 0 0 2 8 1 0 0 0 1 5 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210113 > ALDRICH > 468347 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -2.1422 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 7 12 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077841 > ALDRICH > 78239 > - > - > - > - > 16259894 $$$$ 26 27 0 0 1 0 0 0 0 0 1 V2000 2.8591 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 -2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 2 9 2 0 0 0 3 10 1 1 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 15 17 1 0 0 0 14 18 1 0 0 0 5 19 2 0 0 0 8 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 8 1 0 0 0 22 25 1 0 0 0 23 26 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017740 > ALDRICH > 536954 > FLUKA > 44699 > - > - > 16259894 $$$$ 22 21 0 0 1 0 0 0 0 0 1 V2000 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 5 7 2 0 2 8 2 0 4 9 1 1 3 10 1 1 11 9 1 0 19 11 1 0 12 10 1 0 15 12 1 0 12 13 2 0 11 14 2 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066535 > ALDRICH > 43457 > - > - > - > - > 16259894 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.3572 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 1 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 1 1 0 0 0 3 10 1 0 0 0 3 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009824 > ALDRICH > 301140 > FLUKA > 52550 > - > - > 16259894 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 1 1 8 1 1 4 9 1 6 9 10 1 0 9 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001483 > ALDRICH > M3000 > FLUKA > 63685 > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.7169 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 2 10 1 1 0 0 10 11 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00062539 > ALDRICH > 218359 > SIGMA > P7083 > - > - > 16259894 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 12 5 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00069289 > ALDRICH > 375160 > FLUKA > 58635 > SIGMA > I106 > 16259894 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 6 1 8 1 6 4 9 1 1 9 10 1 0 9 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077813 > ALDRICH > 448397 > FLUKA > 63683 > - > - > 16259894 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 0.0000 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 3 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 5 8 1 6 0 0 6 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134278 > ALDRICH > 364428 > - > - > - > - > 16259894 $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 11 15 1 1 0 0 5 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 ^OCH3 M SBV 1 17 -5.2519 5.4928 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00870716 > ALDRICH > 570842 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -1.4269 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 1.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 7 12 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077842 > ALDRICH > 78240 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 0.2941 -0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 1.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 0.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 -0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 1 4 5 2 0 1 6 1 0 1 7 1 0 4 8 1 0 2 3 1 0 2 9 1 6 10 9 2 0 10 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01941572 > ALDRICH > 18509 > - > - > - > - > 16259894 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 3 9 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209602 > ALDRICH > 415596 > - > - > - > - > 16259894 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -4.6441 -0.2048 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.6173 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 3 16 1 0 0 0 11 17 1 0 0 0 9 18 2 0 0 0 7 19 1 0 0 0 5 20 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134263 > FLUKA > 81329 > - > - > - > - > 16259894 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 0.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 3 1 0 5 4 1 0 4 6 2 0 3 7 1 6 3 8 1 1 2 9 1 0 2 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066438 > ALDRICH > 329142 > FLUKA > 27454 > - > - > 16259894 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 -1.7862 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 1.5370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 1 0 9 8 1 0 8 10 2 0 7 11 1 1 11 12 1 0 11 13 1 0 11 14 1 0 7 15 1 6 15 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -0.4111 -0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 15 M SMT 2 ^OCH3 M SBV 2 15 0.4111 -0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064200 > ALDRICH > 318035 > FLUKA > 65364 > - > - > 16259894 $$$$ 28 30 0 0 1 0 0 0 0 0 1 V2000 0.1658 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 6 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 13 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 16 1 0 0 0 15 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 15 1 0 0 0 14 27 1 6 0 0 13 28 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798359 > ALDRICH > 461679 > - > - > - > - > 16259894 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 -0.0012 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.5057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 6 0 0 1 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 5 M SMT 1 ^CF3 M SBV 1 5 -4.7388 6.2906 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04037238 > ALDRICH > 532509 > - > - > - > - > 16259894 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 0.8653 0.8357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 0.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 2 6 2 0 5 7 1 0 5 8 2 0 9 1 1 6 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798364 > ALDRICH > 461636 > - > - > - > - > 16259894 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 2 5 1 6 3 6 2 0 7 1 1 0 8 7 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004245 > FLUKA > 02300 > SIGMA > M0750 > - > - > 16259894 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 0.0000 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.9746 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 6 1 0 0 0 4 7 2 0 0 0 2 8 1 0 0 0 1 5 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210114 > ALDRICH > 462101 > - > - > - > - > 16259894 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 1 0 0 1 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066443 > ALDRICH > 379093 > FLUKA > 55454 > - > - > 16259894 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 4 9 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064213 > ALDRICH > 112577 > FLUKA > 02288 > SIGMA > M1000 > 16259894 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 3 1 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 5 8 2 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063138 > ALDRICH > 328243 > - > - > - > - > 16259894 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 6.2833 -6.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5750 -6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -6.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -7.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -5.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -5.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -6.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -6.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 1 7 1 6 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 1 10 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066436 > ALDRICH > 331996 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 8 12 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04038807 > ALDRICH > 445444 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 6 10 1 0 0 0 8 11 2 0 0 0 7 12 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798429 > ALDRICH > 478873 > - > - > - > - > 16259894 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 4 9 1 6 0 0 3 10 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064207 > SIGMA-ALDRICH > 95309 > FLUKA > 95318 > - > - > 16259894 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 4 9 1 6 0 0 3 10 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064207 > SIGMA-ALDRICH > T109 > FLUKA > 95318 > - > - > 16259894 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 4 9 1 6 0 0 3 10 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064207 > SIGMA-ALDRICH > T1807 > FLUKA > 95318 > - > - > 16259894 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 1 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 1 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064251 > ALDRICH > M2209 > FLUKA > 63450 > - > - > 16259894 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 0.3560 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 1.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 6 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064214 > ALDRICH > 219827 > - > - > - > - > 16259894 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.3572 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 6 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 1 1 0 0 0 3 10 1 0 0 0 3 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057821 > ALDRICH > 301159 > FLUKA > 52545 > - > - > 16259894 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 3 9 1 1 0 0 4 10 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004238 > ALDRICH > T206 > FLUKA > 95320 > - > - > 16259894 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 -2.5006 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 11 15 1 1 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -6.7141 4.9500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10000871 > ALDRICH > 669865 > - > - > - > - > 16259894 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 -1.6428 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 1.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -0.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 1 0 0 3 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 8 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 7 M SMT 1 ^Ph M SBV 1 7 -3.8328 1.8858 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09998275 > ALDRICH > 676705 > - > - > - > - > 16259894 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 -1.6428 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 1.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -0.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 6 0 0 3 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 8 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 7 M SMT 1 ^Ph M SBV 1 7 -3.8328 1.8858 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09998276 > ALDRICH > 676691 > - > - > - > - > 16259894 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 -2.5006 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 11 15 1 6 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -6.7141 4.9500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10000872 > ALDRICH > 669989 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.4176 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 -0.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -0.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 1.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 4 7 1 0 2 8 2 0 1 9 1 6 9 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00211273 > ALDRICH > 445584 > FLUKA > 41037 > - > - > 16259894 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 10.8003 -5.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3199 -5.6655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8396 -5.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 -5.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8788 -5.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 -5.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3199 -5.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2807 -5.6655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 1 0 0 0 1 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00672884 > ALDRICH > 542946 > - > - > - > - > 16259894 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 5.3357 -5.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 -6.5329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6683 -7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 -7.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -7.8024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0031 -7.0137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6227 -5.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -4.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -5.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -6.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2273 -8.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 -6.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3995 -7.3139 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1870 -7.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -8.1125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 6 10 1 6 0 0 0 5 11 1 1 0 0 0 3 12 2 0 0 0 0 10 13 1 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 10 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 11 M SDI 1 4 7.0500 -7.2700 7.3200 -6.9700 M SMT 1 NO2 M SBV 1 11 -0.6100 0.5600 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798122 > ALDRICH > 647497 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -2.1436 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 1.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -0.9748 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 8 12 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210121 > FLUKA > 00031 > - > - > - > - > 16259894 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 -1.7850 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 2 0 10 12 1 0 9 13 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06799065 > FLUKA > 58573 > - > - > - > - > 16259894 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 -1.7850 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 2 0 10 12 1 0 9 13 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06799065 > FLUKA > 00696 > - > - > - > - > 16259894 $$$$ 10 8 0 0 1 0 0 0 0 0 1 V2000 -1.7713 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 0.2062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 0.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 0.0531 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 2 5 1 1 0 0 1 6 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631290 > ALDRICH > 476986 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.7145 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 3 1 0 4 5 1 0 4 6 2 0 3 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063165 > ALDRICH > 279870 > - > - > - > - > 16259894 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7846 -0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 0.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -1.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -1.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 1 0 5 6 1 0 4 6 1 0 6 7 1 0 2 7 1 0 2 8 1 1 6 9 1 6 7 10 1 0 7 11 1 0 8 12 2 0 8 13 1 0 3 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168053 > ALDRICH > 420964 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.3572 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 1.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.2238 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 1 2 0 0 0 3 10 1 0 0 0 3 11 2 0 0 0 2 9 1 6 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798437 > ALDRICH > 562823 > - > - > - > - > 16259894 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063139 > ALDRICH > 279900 > - > - > - > - > 16259894 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 4.6792 -6.5542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8000 -5.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9250 -6.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1250 -5.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4792 -6.7667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8875 -6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -4.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -7.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -4.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 3 8 1 6 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 5 11 1 1 0 0 0 12 1 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 9 1 0 0 0 0 7 4 1 0 0 0 0 3 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00238759 > ALDRICH > 309664 > - > - > - > - > 16259894 $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 -0.2064 1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 2.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 0.4232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -0.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -2.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 2 9 2 0 8 10 1 0 10 11 1 0 10 12 2 0 13 11 1 6 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192338 > ALDRICH > 399728 > - > - > - > - > 16259894 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 3 7 2 0 0 0 2 8 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674110 > ALDRICH > 467359 > - > - > - > - > 16259894 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 -0.5400 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 1.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 -0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -0.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -1.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 3 8 1 1 0 0 9 8 1 0 0 0 8 10 2 0 0 0 3 11 1 0 0 0 1 12 1 1 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001375 > ALDRICH > C409 > FLUKA > 21340 > - > - > 16259894 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 5.6042 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 -6.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -6.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -6.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -5.6875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8917 -5.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -7.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 2 1 0 0 0 0 9 11 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 7 12 1 6 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 17 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209957 > ALDRICH > 533106 > - > - > - > - > 16259894 $$$$ 22 21 0 0 1 0 0 0 0 0 1 V2000 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 5 7 2 0 2 8 2 0 4 9 1 1 3 10 1 1 11 9 1 0 19 11 1 0 12 10 1 0 15 12 1 0 12 13 2 0 11 14 2 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066535 > ALDRICH > 337889 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.4176 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 -0.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -0.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 1.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 4 7 1 0 2 8 2 0 1 9 1 1 9 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00211272 > ALDRICH > 460028 > - > - > - > - > 16259894 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 -0.5414 -0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 -0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 -1.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 1.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 7 6 1 0 9 8 1 0 8 10 2 0 6 11 2 0 5 6 1 6 5 12 1 1 1 8 1 6 2 13 1 0 2 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064937 > ALDRICH > 376345 > FLUKA > 21345 > - > - > 16259894 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 -2.9438 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 10 19 2 0 0 0 12 20 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013979 > ALDRICH > 461466 > - > - > - > - > 16259894 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 -2.7059 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7059 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 0.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -0.6074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 1 7 8 1 0 7 9 2 0 4 10 1 1 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 11 18 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00078309 > ALDRICH > 568090 > - > - > - > - > 16259894 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 4.1208 -6.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4333 -6.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -6.7667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1208 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 -7.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -5.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -5.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 1 1 0 0 0 0 1 5 1 6 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 1 1 0 0 0 0 11 4 1 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 17 12 2 0 0 0 0 18 17 1 0 0 0 0 11 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00078300 > ALDRICH > 568104 > - > - > - > - > 16259894 $$$$ 26 27 0 0 1 0 0 0 0 0 1 V2000 -2.5007 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 12 19 2 0 0 0 7 20 2 0 0 0 10 21 1 6 0 0 9 22 1 6 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 22 26 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003074 > ALDRICH > 345849 > FLUKA > 33620 > - > - > 16259894 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 3 9 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192321 > ALDRICH > 415618 > - > - > - > - > 16259894 $$$$ 14 15 0 0 1 0 0 0 0 0 1 V2000 5.9750 -6.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5625 -6.0667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7708 -6.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3583 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 -5.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 1 6 1 6 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 5 2 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 2 14 1 1 0 0 0 2 8 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044948 > ALDRICH > 328227 > - > - > - > - > 16259894 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 -2.7437 0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 -0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 -0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -1.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 0.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 1.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 6 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799552 > ALDRICH > 473057 > - > - > - > - > 16259894 $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 -0.2064 1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 2.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 0.4232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -0.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -2.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 2 9 2 0 8 10 1 0 10 11 1 0 10 12 2 0 13 11 1 1 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192339 > ALDRICH > 399736 > - > - > - > - > 16259894 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 -1.7862 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064215 > ALDRICH > 253022 > FLUKA > 00876 > - > - > 16259894 $$$$ 28 30 0 0 1 0 0 0 0 0 1 V2000 0.1658 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 1.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 6 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 13 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 16 1 0 0 0 15 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 15 1 0 0 0 14 27 1 1 0 0 13 28 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00792502 > ALDRICH > 461687 > - > - > - > - > 16259894 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 -0.7789 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -0.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -1.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 -0.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 1.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 0.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 -0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 2 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 1 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 1 1 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063050 > ALDRICH > 461458 > - > - > - > - > 16259894 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 7.0333 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.8667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9125 -5.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -4.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -6.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -6.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -5.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -5.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -7.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 2 6 1 1 0 0 0 7 3 2 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 10 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 14 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065930 > ALDRICH > 78172 > - > - > - > - > 16259894 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063140 > ALDRICH > 279897 > - > - > - > - > 16259894 $$$$ 6 5 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0298 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 5 1 0 0 0 3 6 2 0 0 0 1 4 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00137325 > ALDRICH > 385514 > FLUKA > 18167 > - > - > 16259894 $$$$ 6 5 0 0 1 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064204 > ALDRICH > 306800 > FLUKA > 26152 > - > - > 16259894 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 4.9500 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -6.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8125 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -5.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -7.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -7.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -6.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -6.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -8.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -8.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -9.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 2 6 1 6 0 0 0 7 3 2 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 14 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065929 > ALDRICH > 78173 > - > - > - > - > 16259894 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 -1.4265 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 0.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 2 6 1 1 0 0 4 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066257 > ALDRICH > 54920 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 8 12 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00078062 > ALDRICH > 376906 > FLUKA > 78841 > - > - > 16259894 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 1 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 10 23 1 0 10 24 1 0 3 25 1 0 11 26 1 0 26 27 1 0 26 28 2 0 25 29 1 0 25 30 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134495 > FLUKA > 34685 > - > - > - > - > 16259894 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 -1.7862 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 1.3429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 1.6438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 0.5207 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 1 0 9 8 1 0 8 10 2 0 7 11 1 6 7 15 1 1 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004184 > ALDRICH > 155268 > FLUKA > 65362 > - > - > 16259894 $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 6.3167 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -6.6667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0292 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -7.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -6.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4625 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4542 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -5.4292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0292 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 6 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 1 2 0 0 0 0 10 2 1 0 0 0 0 11 6 2 0 0 0 0 7 12 1 1 0 0 0 13 6 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 3 2 0 0 0 0 17 5 2 0 0 0 0 18 12 1 0 0 0 0 19 12 1 0 0 0 0 15 20 1 6 0 0 0 21 17 1 0 0 0 0 22 16 1 0 0 0 0 21 22 2 0 0 0 0 8 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045486 > ALDRICH > 448451 > - > - > - > - > 16259894 $$$$ 6 5 0 0 1 0 0 0 0 0 1 V2000 0.3452 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.9855 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 5 1 6 3 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00145205 > ALDRICH > 18165 > - > - > - > - > 16259894 $$$$ 29 29 0 0 1 0 0 0 0 0 1 V2000 2.6333 -5.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -4.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -5.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -5.6417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7208 -6.3083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0250 -5.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -7.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -7.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -7.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -7.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -7.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -4.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -7.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4708 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 5 4 1 0 0 0 0 4 6 1 6 0 0 0 5 7 1 6 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 8 2 0 0 0 0 13 9 2 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 10 2 0 0 0 0 17 11 2 0 0 0 0 18 11 1 0 0 0 0 19 10 1 0 0 0 0 20 15 2 0 0 0 0 21 15 1 0 0 0 0 22 14 2 0 0 0 0 23 14 1 0 0 0 0 24 20 1 0 0 0 0 25 21 2 0 0 0 0 26 22 1 0 0 0 0 27 23 2 0 0 0 0 28 25 1 0 0 0 0 29 27 1 0 0 0 0 28 24 2 0 0 0 0 29 26 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149119 > ALDRICH > 33622 > - > - > - > - > 16259894 $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 6.3167 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -6.6667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0292 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.0792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4625 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -5.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.9042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4583 -5.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -5.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0292 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -8.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 1 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 1 2 0 0 0 0 10 2 1 0 0 0 0 11 6 2 0 0 0 0 7 12 1 6 0 0 0 13 6 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 3 2 0 0 0 0 17 5 2 0 0 0 0 18 12 1 0 0 0 0 19 12 1 0 0 0 0 15 20 1 1 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 22 21 2 0 0 0 0 8 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077849 > ALDRICH > 448443 > FLUKA > 80157 > - > - > 16259894 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 0.7075 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 1.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -0.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 1.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 6 0 0 5 7 1 0 0 0 5 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066442 > ALDRICH > 55452 > - > - > - > - > 16259894 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 -1.6069 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 6 0 0 4 8 1 6 0 0 9 8 1 0 0 0 7 10 2 0 0 0 8 11 2 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -5.8621 3.9624 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075490 > ALDRICH > 87462 > - > - > - > - > 16259894 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 -1.6069 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 6 0 0 4 8 1 6 0 0 9 8 1 0 0 0 7 10 2 0 0 0 8 11 2 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -5.8621 3.9624 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075490 > ALDRICH > 367281 > - > - > - > - > 16259894 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 0.3572 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 -1.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 7 6 1 0 0 0 2 8 1 6 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192219 > ALDRICH > 420085 > FLUKA > 56112 > - > - > 16259894 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 1.6750 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -0.7106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2284 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -1.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -0.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 -0.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 3 7 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01318570 > ALDRICH > 54917 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -4.3841 4.4505 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064216 > ALDRICH > 248983 > FLUKA > 65211 > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 1 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -4.1692 4.8372 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004250 > ALDRICH > 248967 > FLUKA > 65212 > - > - > 16259894 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 -1.7862 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 1.5370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 1 0 9 8 1 0 8 10 2 0 7 11 1 1 11 12 1 0 11 13 1 0 11 14 1 0 7 15 1 6 15 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -0.4111 -0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 15 M SMT 2 ^OCH3 M SBV 2 15 0.4111 -0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064200 > ALDRICH > 155616 > FLUKA > 65364 > - > - > 16259894 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 -1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 1 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004249 > ALDRICH > 253030 > FLUKA > 00875 > - > - > 16259894 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 -1.4295 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 0.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 2 7 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00137685 > ALDRICH > 54925 > - > - > - > - > 16259894 $$$$ 22 21 0 0 1 0 0 0 0 0 1 V2000 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 4 9 1 6 0 0 3 10 1 6 0 0 11 9 1 0 0 0 12 10 1 0 0 0 12 13 2 0 0 0 11 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 11 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 14 M SMT 1 ^t-Bu M SBV 1 14 -4.9124 4.9586 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 19 20 21 22 M SBL 2 1 18 M SMT 2 t-Bu M SBV 2 18 -3.4834 4.1336 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015634 > ALDRICH > 346950 > - > - > - > - > 16259894 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -4.3841 4.4505 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064216 > ALDRICH > 421766 > FLUKA > 65211 > - > - > 16259894 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0685 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 1 6 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 9 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 0.7132 -0.4118 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861087 > ALDRICH > 711950 > - > - > - > - > 16259894 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0685 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 5 7 1 6 6 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 7 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 0.7132 -0.4118 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861007 > ALDRICH > 711934 > - > - > - > - > 16259894 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0685 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 5 7 1 1 6 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 7 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 0.7132 -0.4118 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860909 > ALDRICH > 711942 > - > - > - > - > 16259894 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0685 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 1 1 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 9 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 0.7132 -0.4118 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860990 > ALDRICH > 711969 > - > - > - > - > 16259894 $$$$