14 15 0 0 0 0 0 0 0 0 1 V2000 4.4783 -6.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -7.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -7.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -7.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -6.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -5.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -7.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -7.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -6.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -5.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -5.0515 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.4467 -5.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 -5.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -4.2265 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003984 > ALDRICH > 235881 > 1-Naphthalenesulfonyl chloride > 226.68 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.4842 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 1.4402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 2.2652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 1 0 11 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003985 > FLUKA > 39220 > Dansyl chloride > 269.75 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 6.6157 -7.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -7.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -7.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -6.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 -6.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 -6.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8822 -7.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -7.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 -6.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3263 -6.0922 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.9554 -5.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 -6.5047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 -5.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 2 0 0 0 0 3 8 2 0 0 0 0 4 1 2 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 5 6 2 0 0 0 0 9 10 2 0 0 0 0 11 4 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004087 > ALDRICH > 133361 > 2-Naphthalenesulfonyl chloride > 226.68 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3020 -0.5922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.6773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -0.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 0.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.5198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -0.5198 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -1.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 7 2 1 0 8 7 1 0 9 8 1 0 8 10 2 0 5 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005320 > ALDRICH > 107859 > 2-Acetamido-4-methyl-5-thiazolesulfonyl chloride > 254.71 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7697 -0.2585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -0.1861 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 -0.1861 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 0.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 1 0 6 8 2 0 6 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005426 > Aldrich > 255335 > 2-Thiophenesulfonyl chloride > 182.65 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.3737 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.6486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006808 > DiscoveryCPR > CPR6808 > 8-QUINOLINESULFONYL CHLORIDE > 227.67 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.6479 0.4166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -0.3323 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 1.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 1.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007426 > ALDRICH > 108138 > Benzenesulfonyl chloride > 176.62 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.1270 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.6479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 4 11 1 0 0 0 5 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 12 15 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007427 > ALDRICH > 103764 > Pentafluorobenzenesulfonyl chloride > 266.57 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.6978 -1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 -2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -2.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 -2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 -1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -1.6588 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.7763 -1.9588 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2549 -2.8578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -2.8500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -1.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 7 12 2 0 0 0 0 3 4 2 0 0 0 0 7 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007428 > DiscoveryCPR > CPR7428 > 2,4,5-TRICHLOROBENZENESULFONYL CHLORIDE > 279.96 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -1.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 1 11 1 0 0 0 4 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007429 > Aldrich > 177547 > 2,5-Dichlorobenzenesulfonyl chloride > 245.51 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.6174 -6.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -7.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -7.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 -7.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 -6.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -6.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -5.2583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1571 -5.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -4.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -5.2583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7669 -6.0736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7627 -5.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4915 -6.4847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 5 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 7 6 SO2Cl G 11 5 NO2 M CHG 2 11 1 13 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 7 8 9 10 M SBL 1 1 1 M SDI 1 4 5.5300 -5.5200 5.1200 -5.5200 M SMT 1 SO2Cl M SBV 1 1 0.0000 -0.8200 M SAL 2 3 11 12 13 M SBL 2 1 2 M SDI 2 4 6.6200 -6.3800 6.4200 -6.0200 M SMT 2 NO2 M SBV 2 2 -0.7200 -0.4200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007430 > ALDRICH > N11507 > 2-Nitrobenzenesulfonyl chloride > 221.62 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.3887 -5.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -5.1477 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.6868 -7.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -7.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -7.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -4.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2137 -5.1477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -5.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 -5.9727 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8326 -5.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5447 -6.3838 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3887 -8.4078 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1008 -8.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -8.8189 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 2 11 1 0 0 0 0 7 14 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 11 2 NO2 G 14 7 NO2 M CHG 4 11 1 13 -1 14 1 16 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 11 12 13 M SBL 1 1 6 M SDI 1 4 6.6700 -6.2700 6.4800 -5.9000 M SMT 1 NO2 M SBV 1 6 -0.7400 -0.3700 M SAL 2 3 14 15 16 M SBL 2 1 7 M SDI 2 4 5.1800 -8.1200 5.5900 -8.1200 M SMT 2 NO2 M SBV 2 7 0.0000 0.8300 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007431 > ALDRICH > 142956 > 2,4-Dinitrobenzenesulfonyl chloride > 266.62 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.1754 0.9142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.1636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 2.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 2.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -1.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -2.1026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 1.0283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007432 > ALDRICH > 146110 > 3,5-Dichloro-2-hydroxybenzenesulfonyl chloride > 261.51 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 5.8647 -5.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -5.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 -6.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -7.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -6.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -5.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 -5.4517 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2939 -4.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0186 -5.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -7.9412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5795 -8.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -8.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 -5.4535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4322 -4.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 -4.6355 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.8648 -3.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6884 -4.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 -4.6355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 G 16 1 SO2Cl M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 16 17 18 19 M SBL 1 1 13 M SDI 1 4 6.0600 -4.9000 5.6500 -4.9000 M SMT 1 SO2Cl M SBV 1 13 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007433 > ALDRICH > 119490 > 2,4,6-Triisopropylbenzenesulfonyl chloride > 302.86 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.8603 -5.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -5.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 -6.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 -7.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -6.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -5.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 -5.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 -7.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 -5.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -4.6355 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.8602 -3.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -4.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6839 -4.6355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 G 10 1 SO2Cl M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 7 M SDI 1 4 6.0600 -4.9000 5.6500 -4.9000 M SMT 1 SO2Cl M SBV 1 7 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007434 > ALDRICH > M7707 > 2-Mesitylenesulfonyl chloride > 218.7 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.1134 -5.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 -5.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -6.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 -5.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 -5.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -3.8923 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5779 -3.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -3.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -3.8923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 -6.3799 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2527 -5.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -7.2119 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 7 6 SO2Cl G 11 4 NO2 M CHG 2 11 1 13 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 7 8 9 10 M SBL 1 1 1 M SDI 1 4 4.6000 -4.1600 4.1900 -4.1600 M SMT 1 SO2Cl M SBV 1 1 0.0000 -0.8200 M SAL 2 3 11 12 13 M SBL 2 1 2 M SDI 2 4 3.0900 -6.0600 3.3000 -6.4100 M SMT 2 NO2 M SBV 2 2 0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007435 > ALDRICH > 254665 > 3-Nitrobenzenesulfonyl chloride > 221.62 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.1134 -5.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 -5.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -6.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 -5.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 -5.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -3.8923 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5779 -3.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -3.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -3.8923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -7.1958 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 4 5 1 0 0 0 0 3 11 1 0 0 0 0 G 7 6 SO2Cl M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 3 M SDI 1 4 4.6000 -4.1600 4.1900 -4.1600 M SMT 1 SO2Cl M SBV 1 3 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007437 > ALDRICH > 108669 > 4-Bromobenzenesulfonyl chloride > 255.52 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.6426 -6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 -7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 -7.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 -7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 -6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 -6.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 -5.1881 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1071 -5.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 -4.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7557 -5.1881 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -8.4916 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 4 5 1 0 0 0 0 3 11 1 0 0 0 0 G 7 6 SO2Cl M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 3 M SDI 1 4 6.1300 -5.4600 5.7200 -5.4600 M SMT 1 SO2Cl M SBV 1 3 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007438 > ALDRICH > F6206 > 4-Fluorobenzenesulfonyl chloride > 194.61 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.1790 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 1.1790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 1.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -2.1186 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 7 10 2 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007439 > ALDRICH > 133698 > 4-Chlorobenzenesulfonyl chloride > 211.07 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.0284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.0284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.6188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4423 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2995 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.8534 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 6 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -10.1390 6.7991 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007440 > ALDRICH > C59408 > 4-Chloro-3-nitrobenzenesulfonyl chloride > 256.06 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.2354 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007441 > ALDRICH > 222941 > 4-Iodobenzenesulfonyl chloride > 302.52 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3480 1.8207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 2.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 1.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 -1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -1.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 2.0642 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 -2.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 2 0 5 6 1 0 6 11 1 0 1 7 1 0 5 8 2 0 2 9 2 0 2 10 1 0 11 13 1 0 9 12 1 0 10 13 2 0 5 14 1 0 11 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007442 > ALDRICH > 112747 > N-Acetylsulfanilyl chloride > 233.67 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 3.1070 1.5169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 1.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 -0.1763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 0.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 2.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 1.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 0.7864 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -1.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 -2.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 14 1 0 3 4 2 0 1 5 2 0 1 6 2 0 7 12 1 0 1 8 1 0 7 9 1 0 2 10 1 0 2 11 2 0 12 19 2 0 13 16 1 0 14 17 2 0 4 15 1 0 15 16 2 0 11 17 1 0 10 18 2 0 15 19 1 0 9 20 1 0 9 21 1 0 14 18 1 0 7 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007444 > ALDRICH > 226262 > 4-(Dimethylamino)azobenzene-4'-sulfonyl chloride > 323.8 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2718 -6.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -7.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -7.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6956 -7.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6956 -6.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -5.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -5.1147 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.6985 -4.7022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -5.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7703 -4.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -8.4122 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6972 -8.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 -8.8233 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 3 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 3 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 5.7700 -8.1300 6.1800 -8.1300 M SMT 1 NO2 M SBV 1 9 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007445 > ALDRICH > 170925 > 4-Nitrobenzenesulfonyl chloride > 221.62 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.4325 -6.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -7.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 -7.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 -6.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.0273 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.9680 -5.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 -4.2023 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 -8.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 -8.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -5.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 7 12 2 0 0 0 0 G 10 3 OCH3 G 7 6 SO2Cl M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 3 M SDI 1 4 5.9300 -8.0500 6.3400 -8.0500 M SMT 1 OCH3 M SBV 1 3 0.0000 0.8200 M SAL 2 4 7 8 9 12 M SBL 2 1 2 M SDI 2 4 6.3400 -5.3000 5.9300 -5.3000 M SMT 2 SO2Cl M SBV 2 2 0.0000 -0.8300 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007446 > ALDRICH > M10204 > 4-Methoxybenzenesulfonyl chloride > 206.65 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.6580 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -0.8221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -0.8221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007448 > ALDRICH > 252700 > 4-(Chlorosulfonyl)benzoic acid > 220.63 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 7 12 1 0 0 0 7 13 2 0 0 0 7 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007449 > ALDRICH > 269670 > 4-tert-Butylbenzenesulfonyl chloride > 232.73 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0472 1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 2.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 1.1401 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -0.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 2 0 1 5 1 0 2 6 2 0 2 7 1 0 6 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007450 > ALDRICH > 240877 > p-Toluenesulfonyl chloride > 190.65 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.8221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.8221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 3 2 0 0 0 1 4 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007452 > ALDRICH > 235962 > Trichloromethanesulfonyl chloride > 217.89 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0455 0.3583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 1.2078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 1.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 -1.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -1.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007453 > ALDRICH > 242705 > 2-Propanesulfonyl chloride > 142.6 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.8820 -5.3557 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.8820 -6.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 -5.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 -4.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 -5.3557 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 -6.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -6.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -6.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 -7.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -7.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -7.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 1 3 2 0 0 0 0 8 9 2 0 0 0 0 1 4 2 0 0 0 0 9 10 1 0 0 0 0 1 5 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007455 > DiscoveryCPR > CPR7455 > ALPHA-TOLUENESULFONYL CHLORIDE > 190.65 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.5166 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.0292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.0416 -3.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -2.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -2.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 -3.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -3.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 -4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -3.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 9 10 2 0 0 0 0 3 5 2 0 0 0 0 10 11 1 0 0 0 0 9 1 1 0 0 0 0 11 12 2 0 0 0 0 1 6 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007456 > ALDRICH > 150525 > trans-beta-Styrenesulfonyl chloride > 202.66 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.6655 -1.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.1532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 2.4524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -0.4760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 -2.4524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 -1.7991 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007458 > ALDRICH > 324787 > 2,2,2-Trifluoroethanesulfonyl chloride > 182.55 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 2.8579 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 1 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007459 > ALDRICH > H6762 > 1-Hexadecanesulfonyl chloride > 324.95 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007461 > ALDRICH > 302325 > 2-Chloroethanesulfonyl chloride > 163.02 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 2 0 1 5 1 0 6 5 1 0 7 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007462 > ALDRICH > 303771 > 1-Propanesulfonyl chloride > 142.6 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0619 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -0.3346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -1.4828 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 1.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 1.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -0.1658 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007463 > DiscoveryCPR > CPR7463 > 3-CHLOROPROPANESULFONYL CHLORIDE > 177.05 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 5 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007464 > Aldrich > 263605 > 1-Butanesulfonyl chloride > 156.63 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7223 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 -1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.4292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 7 10 2 0 0 0 0 2 3 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 11 13 2 0 0 0 0 1 2 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009797 > DiscoveryCPR > CPR9797 > METHYL 2-(CHLOROSULFONYL)BENZOATE > 234.658 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 0.6580 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.8221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 0.8221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 -1.5370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.1130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -1.2361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3700 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.6471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 1 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 ^CF3 M SBV 1 11 -6.1556 6.2219 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 15 16 17 M SBL 2 1 15 M SMT 2 NO2 M SBV 2 15 -4.7316 5.8108 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013456 > DiscoveryCPR > CPS3456 > 2-NITRO-4-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE > 289.62 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 2.2530 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 2 10 2 0 2 11 2 0 5 12 1 0 4 13 1 0 8 14 1 0 7 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014722 > DiscoveryCPR > CPS4722 > PENTAMETHYLBENZENESULFONYL CHLORIDE > 246.75 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 1 7 1 0 6 11 1 0 5 12 1 0 3 13 1 0 2 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014723 > DiscoveryCPR > CPS4723 > 2,3,5,6-TETRAMETHYLBENZENESULFONYL CHLORIDE > 232.73 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.2190 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 1.5908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 1.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 0.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 1.5908 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -1.5908 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 -0.4676 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -0.1667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 4 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 7 M SMT 1 SO2Cl M SBV 1 7 -11.9682 8.1026 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 11 12 13 14 M SBL 2 1 11 M SMT 2 CF3 M SBV 2 11 -11.2561 6.8679 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014724 > ALDRICH > 385417 > 3-(Trifluoromethyl)benzenesulfonyl chloride > 244.62 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.6580 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.2339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -1.2368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -2.0589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -1.2368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 0.5219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 1.6450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 1.9459 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 4 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -5.0569 5.2773 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 15 16 17 18 M SBL 2 1 15 M SMT 2 ^CF3 M SBV 2 15 -5.7689 6.5105 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014725 > ALDRICH > 519367 > 3,5-Bis(trifluoromethyl)benzenesulfonyl chloride > 312.62 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 4 2 0 2 5 1 0 1 2 1 0 1 6 1 0 1 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014726 > DiscoveryCPR > CPS4726 > DICHLOROMETHANESULPHONYL CHLORIDE > 183.442 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6189 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -0.7133 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 2 5 2 0 1 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014727 > FLUKA > 93479 > Chloromethanesulfonyl chloride > 149 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 3.5171 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3421 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 15 2 0 13 16 1 0 1 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014728 > DiscoveryCPR > CPS4728 > 1-DODECANESULFONYL CHLORIDE > 268.846 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 2.5006 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014729 > ALDRICH > 374199 > 1-Octanesulfonyl chloride > 212.74 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.1194 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -3.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 -3.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -3.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 -2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -1.5705 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1458 -1.2625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -0.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -2.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -3.3708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -3.9708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 5 1 0 0 0 0 7 10 2 0 0 0 0 2 3 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 4 12 1 0 0 0 0 6 1 1 0 0 0 0 3 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024871 > DiscoveryCPR > CPT4871 > 2,3,4-Trichlorobenzenesulfonyl chloride > 279.96 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.1227 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 0.5160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 0.5160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 0.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -6.1200 4.4068 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 OCH3 M SBV 2 13 -5.4080 3.5847 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024872 > ALDRICH > 552232 > 2,5-Dimethoxybenzenesulfonyl chloride > 236.67 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0540 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 7 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024874 > DiscoveryCPR > CPT4874 > O-TOLUENESULFONYL CHLORIDE > 190.65 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.4289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 1 7 1 0 5 11 1 0 2 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024875 > DiscoveryCPR > CPT4875 > 2,5-DIMETHYLBENZENESULFONYL CHLORIDE > 204.676 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3712 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -1.2339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -2.0589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 10 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024877 > ALDRICH > 441759 > 3-(Chlorosulfonyl)benzoic acid > 220.63 $$$$ 14 14 0 0 0 0 1 V2000 -1.0717 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.6592 1.7457 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024881 > DiscoveryCPR > CPT4881 > 2-CHLORO-5-CHLOROSULFONYL-BENZOIC ACID > 255.077 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.8803 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 1.0717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 0.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 1.7862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -1.1822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 0.4678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -0.3572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.7862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 1 7 1 0 11 12 1 0 11 13 1 0 11 14 1 0 3 11 1 0 4 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024882 > DiscoveryCPR > CPT4882 > 4-CHLORO-3-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORI > 279.065 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.3020 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -2.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -3.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 1 7 1 0 11 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 2 0 12 13 1 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024883 > DiscoveryCPR > CPT4883 > 4-PHENYLAZOBENZENESULFONYL CHLORIDE > 280.735 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.4750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.3020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 4 9 2 0 1 10 2 0 1 11 1 0 12 13 2 0 12 14 2 0 12 15 1 0 7 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024887 > DiscoveryCPR > CPT4887 > 4-CHLOROSULFONYLCINNAMIC ACID > 246.669 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.7783 -0.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -1.2861 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -1.6911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 2.0048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3319 1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 1.5938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 4 7 2 0 7 8 1 0 8 9 2 0 6 9 1 0 2 10 1 0 2 11 2 0 9 12 1 0 12 13 2 0 12 14 1 0 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -8.7714 5.5214 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00034030 > DiscoveryCPR > CPU4030 > (4-NITROPHENYL)METHANESULFONYL CHLORIDE > 235.646 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.2007 -1.9408 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.2007 -2.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -3.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -3.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -1.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 -1.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 -1.9408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -2.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -2.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -5.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -5.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 G 14 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -0.0100 0.8100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038846 > Fluka > 65373 > 4-Methoxy-2,3,6-trimethylbenzenesulfonyl chloride > 248.73 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.6479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.8243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 6 11 1 0 0 0 5 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041255 > ALDRICH > 457132 > 3,4-Dichlorobenzenesulfonyl chloride > 245.51 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.3414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 1.7935 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 1.7935 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 1 5 1 0 6 7 2 0 6 8 2 0 6 9 1 0 1 6 1 0 4 10 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041439 > DiscoveryCPR > CPV1439 > 4,5-DIBROMOTHIOPHENE-2-SULFONYL CHLORIDE > 340.44 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0152 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -2.0596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 2.0596 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 7 9 2 0 7 10 2 0 4 11 1 0 7 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041444 > ALDRICH > 561827 > 3-Chloro-4-fluorobenzenesulfonyl chloride > 229.06 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.6188 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 1 7 1 0 11 12 1 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041480 > DiscoveryCPR > CPV1480 > 4-ETHYLBENZENESULFONYL CHLORIDE > 204.677 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.0140 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041508 > DiscoveryCPR > CPV1508 > 4-N-PROPYLBENZENESULFONYL CHLORIDE > 218.7 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.8250 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 1 7 1 0 11 12 1 0 12 13 1 0 11 15 1 0 11 14 1 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041509 > DiscoveryCPR > CPV1509 > 4-TERT-AMYLBENZENESULFONYL CHLORIDE > 246.757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.6580 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.8221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 0.8221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041510 > ALDRICH > 556149 > 4-Isopropylbenzenesulfonyl chloride > 218.7 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 7 9 2 0 7 10 2 0 3 11 1 0 1 12 1 0 6 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042181 > DiscoveryCPR > CPV2181 > 4-BROMO-2,5-DIFLUOROBENZENESULFONYL CHLORIDE > 291.5 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0540 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 1 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042285 > DiscoveryCPR > CPV2285 > 2-Fluorobenzenesulfonyl chloride > 194.61 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0540 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.6479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 6 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042286 > ALDRICH > 532738 > 3-Fluorobenzenesulfonyl chloride > 194.61 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.0140 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 0.5615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 0.5615 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 1.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -0.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.3865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -0.2635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 0.0375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042408 > ALDRICH > 386545 > 4-(Trifluoromethoxy)benzenesulfonyl chloride > 260.62 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 8.2738 -6.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4475 -6.4083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.6213 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -7.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -7.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -5.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -5.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4475 -5.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4475 -7.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -6.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1450 -7.2370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -6.4111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -5.5838 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 G 11 6 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 8 M SDI 1 4 4.4100 -6.2000 4.4100 -6.6100 M SMT 1 CF3 M SBV 1 8 0.8200 0.0000 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042422 > DiscoveryCPR > CPV2422 > 4-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE > 244.62 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 1 11 1 0 0 0 5 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042481 > DiscoveryCPR > CPV2481 > 2,4-DIFLUOROBENZENESULFONYL CHLORIDE > 212.6 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8803 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.1822 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.1822 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 1 7 1 0 5 11 1 0 4 12 1 0 2 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044016 > DiscoveryCPR > CPV4016 > 2,4-DICHLORO-5-METHYLBENZENESULFONYL CHLORIDE > 259.539 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8803 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.1822 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 1 7 1 0 5 11 1 0 2 12 1 0 4 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044017 > DiscoveryCPR > CPV4017 > 4-CHLORO-2,5-DIMETHYLBENZENESULFONYL CHLORIDE > 239.121 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0540 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.4118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 1 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051520 > DiscoveryCPR > CPW1520 > 2-CHLOROBENZENESULFONYL CHLORIDE > 211.07 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 5.6605 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3421 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7710 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4855 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 2 0 19 21 2 0 19 22 1 0 1 19 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051521 > DiscoveryCPR > CPW1521 > 1-OCTADECANESULFONYL CHLORIDE > 353.007 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3414 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 0.8974 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -1.4521 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4521 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 1 5 1 0 6 7 2 0 6 8 2 0 6 9 1 0 2 6 1 0 4 10 1 0 1 11 1 0 3 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051664 > DiscoveryCPR > CPW1664 > 4-BROMO-2,5-DICHLOROTHIOPHENE-3-SULFONYL CHLORIDE > 330.437 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.1357 -1.3798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 0.5548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -1.1490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -1.1490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 0.5548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 1.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 2 7 1 0 5 8 1 0 6 9 1 0 6 10 2 0 6 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051665 > DiscoveryCPR > CPW1665 > 2,5-DICHLOROTHIOPHENE-3-SULFONYL CHLORIDE > 251.54 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3754 -0.2754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -0.2030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -0.1692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 0.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -0.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7573 -0.1692 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 2 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051667 > DiscoveryCPR > CPW1667 > 5-CHLOROTHIOPHENE-2-SULFONYL CHLORIDE > 217.09 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.6188 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 1.4289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -0.7145 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8562 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.4289 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 1 7 1 0 11 12 2 0 11 13 1 0 5 11 1 0 2 14 1 0 M CHG 2 11 1 13 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051695 > DiscoveryCPR > CPW1695 > 2-METHYL-5-NITROBENZENESULFONYL CHLORIDE > 235.646 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.0540 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.7671 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.7671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -0.1681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -1.2911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 -1.5921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -5.5295 5.2645 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051696 > DiscoveryCPR > CPW1696 > 2-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE > 244.62 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0540 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.6479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 6 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051697 > DiscoveryCPR > CPW1697 > 3-CHLOROBENZENESULFONYL CHLORIDE > 211.07 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.8228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.6479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 4 11 1 0 0 0 6 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051698 > ALDRICH > 546933 > 3,5-Dichlorobenzenesulfonyl chloride > 245.51 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 2.8026 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 13 2 0 11 14 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051746 > DiscoveryCPR > CPW1746 > 1-DECANESULFONYL CHLORIDE > 240.793 $$$$ 11 11 0 0 0 1 V2000 -0.4138 0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0.5517 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0172 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8069 -0.1448 0.0000 S 0 0 3 0 0 0 0 0 0 1.9552 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 1.3966 1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4897 1.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1345 -0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3690 -1.5276 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.3759 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 2.9379 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 2 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 5 11 1 0 0 0 6 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051747 > DiscoveryCPR > CPW1747 > M-TOLUENESULFONYL CHLORIDE > 190.65 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.5138 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.5138 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.5138 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 4 11 1 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -5.6584 5.1308 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051768 > ALDRICH > 544515 > 5-Bromo-2-methoxybenzenesulfonyl chloride > 285.54 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3007 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 0.7222 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.7222 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -0.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.9263 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 7 9 2 0 0 0 7 10 2 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 5 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB