9 9 0 0 0 0 0 0 0 0 1 V2000 0.9301 1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 0.4478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 -1.2516 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000898 > ALDRICH > 193496 > 2-Iodobenzyl chloride > 252.48 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 1.9883 1.5305 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001029 > ALDRICH > I7632 > Iodobenzene > 204.01 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.7407 1.3283 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -1.3055 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001030 > ALDRICH > 242616 > 2-Bromoiodobenzene > 282.9 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001031 > ALDRICH > 219401 > 2-Fluoroiodobenzene > 222 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 6 9 1 0 0 0 1 10 1 0 0 0 2 11 1 0 0 0 3 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001032 > ALDRICH > 103136 > Iodopentafluorobenzene > 293.96 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3581 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.2347 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 0.4068 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 1 7 1 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001033 > ALDRICH > 24910 > 1-Chloro-2-iodobenzene > 238.45 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.7381 0.8279 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -1.9439 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.9438 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001034 > DiscoveryCPR > CPR1034 > 1,2-DICHLORO-3-IODOBENZENE > 272.896 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.3875 1.3263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -1.3035 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.3263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001035 > ALDRICH > 283533 > 2,4-Dichloroiodobenzene > 272.9 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.6342 1.5306 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -1.6991 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 -0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 1.6991 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001036 > ALDRICH > 177555 > 2,5-Dichloroiodobenzene > 272.9 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.0725 1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 0.8413 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.9448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 2.9448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -2.9448 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 -1.5762 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001037 > ALDRICH > 304344 > 4-Chloro-3-iodobenzotrifluoride > 306.45 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.8780 1.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -1.1757 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001039 > ALDRICH > 252786 > 2-Iodoanisole > 234.03 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.2761 0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 0.0841 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 2.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 2.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -2.1595 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001041 > ALDRICH > 220035 > 2-Iodobenzotrifluoride > 272 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.7137 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -0.6490 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001042 > ALDRICH > I11704 > 2-Iodotoluene > 218.03 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 2.2697 1.3283 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 1.1909 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001043 > ALDRICH > 280097 > 3-Bromoiodobenzene > 282.9 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001044 > ALDRICH > 219398 > 3-Fluoroiodobenzene > 222 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001045 > ALDRICH > 288802 > 2-Fluoro-4-iodotoluene > 236.03 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 2.2697 1.3283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 1.1909 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001046 > ALDRICH > 242578 > 3-Chloroiodobenzene > 238.45 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.3875 1.9438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.9438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9439 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001047 > ALDRICH > 192546 > 3,5-Dichloroiodobenzene > 272.9 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -2.8789 4.5604 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001048 > ALDRICH > 242691 > 3-Iodoanisole > 234.03 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.2761 1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 0.8413 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 2.9448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 2.9448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -2.9448 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001049 > ALDRICH > 206563 > 3-Iodobenzotrifluoride > 272.01 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.2362 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001050 > ALDRICH > 130737 > 3-Iodotoluene > 218.03 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0100 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.6115 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.6115 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 1 0 2 4 1 0 5 8 2 0 6 7 1 0 1 7 2 0 1 8 1 0 2 6 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001051 > ALDRICH > 238090 > 1-Bromo-4-iodobenzene > 282.9 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001052 > ALDRICH > 219428 > 4-Fluoroiodobenzene > 222 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 1.6473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -1.6473 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 1 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001053 > ALDRICH > 101605 > 1-Chloro-4-iodobenzene > 238.45 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.9879 -5.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 -6.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -7.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 -6.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 -5.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -5.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -7.9748 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -4.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 -4.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 5.9000 -4.9400 5.4900 -4.9400 M SMT 1 OCH3 M SBV 1 7 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001056 > ALDRICH > I7608 > 4-Iodoanisole > 234.03 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.6488 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001059 > ALDRICH > 206555 > 4-Iodotoluene > 218.03 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3930 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001071 > ALDRICH > 148938 > 2-Iodopropane > 169.99 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 1.9914 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001072 > ALDRICH > 244325 > 2-Iodobutane > 184.02 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 ICH3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001073 > ALDRICH > 289566 > Iodomethane > 141.94 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.3717 -0.3580 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -1.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -0.4995 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001077 > ALDRICH > 57903 > (Iodomethyl)trimethylsilane > 214.12 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.1232 0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 -0.3741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -0.2372 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001078 > ALDRICH > 242861 > Chloroiodomethane > 176.38 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.8452 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 -1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -0.4155 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001081 > ALDRICH > 242934 > Ethyl iodoacetate > 214 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.0014 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.7120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 0.7120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 3 4 5 6 M SBL 1 1 2 M SMT 1 ^CF3 M SBV 1 2 0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001082 > ALDRICH > 177814 > 1,1,1-Trifluoro-2-iodoethane > 209.94 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6494 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -0.5969 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001084 > ALDRICH > 244732 > 1-Iodo-2-methylpropane > 184.02 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2055 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 1 2 3 4 5 6 7 8 9 10 11 M SMT 1 CH3(CH2)8CH2I M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001085 > ALDRICH > 238252 > 1-Iododecane > 268.18 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.9159 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.2055 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 1 2 3 4 5 6 7 8 9 10 11 12 M SMT 1 CH3(CH2)9CH2I M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001087 > ALDRICH > 280046 > 1-Iodoundecane > 282.2 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.2055 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 1 2 3 4 5 6 7 8 9 10 11 12 13 M SMT 1 CH3(CH2)10CH2I M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001088 > ALDRICH > 238260 > 1-Iodododecane > 296.23 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -5.6959 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.2055 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 2 16 17 M SMT 1 CH3(CH2)14CH2I M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001089 > ALDRICH > 238279 > 1-Iodohexadecane > 352.34 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -6.4079 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -0.2055 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 4 16 17 18 19 M SMT 1 CH3(CH2)16CH2I M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001090 > ALDRICH > 251984 > 1-Iodooctadecane > 380.39 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 -0.0028 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 -0.3763 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001091 > ALDRICH > I7780 > Iodoethane > 155.97 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001094 > ALDRICH > 238325 > Allyl iodide , 98 % > 167.98 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.6494 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 0.7019 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001095 > ALDRICH > 171883 > 1-Iodopropane > 169.99 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.2167 -0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 0.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 -0.6585 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -0.4176 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001096 > ALDRICH > 234478 > 1-Chloro-3-iodopropane > 204.44 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.5405 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001098 > ALDRICH > 167304 > 1-Iodobutane > 184.02 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6454 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 0.7019 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001100 > ALDRICH > 241946 > 1-Iodopentane > 198.05 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2055 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 1 2 3 4 5 6 7 M SMT 1 CH3(CH2)4CH2I M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001102 > ALDRICH > 238287 > 1-Iodohexane > 212.07 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6494 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 0.7019 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001104 > ALDRICH > 177857 > 1-Iodoheptane > 226.1 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.0040 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7642 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 -0.5405 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001105 > ALDRICH > 238295 > 1-Iodooctane > 240.13 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -3.2040 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.2055 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 1 2 3 4 5 6 7 8 9 10 M SMT 1 CH3(CH2)7CH2I M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001107 > ALDRICH > 251860 > 1-Iodononane > 254.15 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0277 0.3560 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -0.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001886 > ALDRICH > I6903 > Iodoacetonitrile > 166.95 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002261 > ALDRICH > I10007 > 3-Iodophenol > 220.01 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.6488 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002327 > ALDRICH > I10201 > 4-Iodophenol > 220.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4842 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.2375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002401 > SIGMA > I8000 > 2-Iodosobenzoic acid > 264.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002419 > ALDRICH > I7675 > 2-Iodobenzoic acid > 248.02 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4252 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 0.4123 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002458 > DiscoveryCPR > CPR2458 > 5-Iodosalicylic acid > 264.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002496 > ALDRICH > 138584 > 3-Iodobenzoic acid > 248.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 7 9 2 0 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002533 > ALDRICH > 206547 > 4-Iodobenzoic acid > 248.02 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 0.8000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0833 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -0.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -5.1167 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 2 6 1 1 0 0 0 7 1 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 8 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002602 > FLUKA > 58032 > 4-Iodo-L-phenylalanine > 291.09 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.5686 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -5.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9811 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -4.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 -4.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -6.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -7.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -5.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -9.0250 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 9 13 1 0 0 0 0 1 2 1 0 0 0 0 10 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002608 > Sigma > I8250 > 3-Iodo-L-tyrosine > 307.09 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6535 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.5969 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002685 > ALDRICH > I6806 > Iodoacetic acid > 185.95 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -1.7605 -0.2048 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7605 -0.3008 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 5 3 1 0 0 0 3 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002686 > SIGMA > I9148 > Sodium iodoacetate > 207.93 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.4982 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -0.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.2376 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 4 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002694 > ALDRICH > 106577 > 2-Iodohippuric acid > 305.07 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.6173 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 5 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002765 > ALDRICH > I10457 > 3-Iodopropionic acid > 199.98 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.6454 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.7019 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002830 > ALDRICH > 176850 > 2-Iodoethanol > 171.97 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003826 > ALDRICH > 238244 > Iodocyclohexane > 210.06 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2362 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003876 > ALDRICH > 238139 > 1-Iodonaphthalene > 254.07 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 2.1932 1.9309 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 1.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 1.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -2.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 2.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -2.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -1.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 -2.3521 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -1.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 1 5 2 0 1 6 2 0 7 11 1 0 4 8 1 0 1 9 1 0 7 10 2 0 11 21 1 0 8 12 1 0 3 13 1 0 2 14 1 0 15 17 1 0 16 18 1 0 7 17 1 0 14 18 2 0 13 19 2 0 19 20 1 0 21 22 1 0 12 22 1 0 4 16 2 0 8 20 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003993 > FLUKA > 57672 > N-(Iodoacetaminoethyl)-1-naphthylamine-5-sulfonic acid > 434.25 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -3.1599 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 6 11 1 0 0 0 10 12 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 11 19 2 0 0 0 11 20 2 0 0 0 11 21 1 0 0 0 16 22 2 0 0 0 12 23 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003999 > SIGMA > I9004 > N-Iodoacetyl-N'-(8-sulfo-1-naphthyl)ethylenediamine > 434.25 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004610 > ALDRICH > 183636 > 2-Iodobenzyl alcohol > 234.03 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.2858 2.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 1.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -2.3213 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004635 > ALDRICH > 187887 > 3-Iodobenzyl alcohol > 234.03 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.1157 -0.9668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -0.4810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 0.9668 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005244 > ALDRICH > 213993 > 4-Iodopyrazole > 193.97 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 6 8 2 0 4 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006020 > ALDRICH > 857858 > 5-Iodouracil > 237.98 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 4.7701 -5.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7701 -5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -6.2463 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1974 -5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -5.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -3.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -6.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 -7.0708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8099 -7.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 -8.3393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8814 -8.3476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1440 -7.5659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3596 -9.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -9.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -8.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -4.5917 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -7.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 3 1 1 0 0 0 9 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 5 6 1 0 0 0 0 12 14 1 6 0 0 0 6 7 2 0 0 0 0 11 15 1 1 0 0 0 2 8 2 0 0 0 0 15 16 1 0 0 0 0 1 6 1 0 0 0 0 5 17 1 0 0 0 0 13 18 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006532 > ALDRICH > 852597 > 5-Iodouridine > 370.1 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0684 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.8245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 1.6508 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -0.8245 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 5 10 1 0 0 0 3 11 1 0 0 0 6 12 1 0 0 0 2 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006787 > FLUKA > 24880 > 5-Chloro-7-iodo-8-quinolinol > 305.5 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.2811 -6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -7.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -7.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 -7.6941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 -7.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 -6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -8.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -5.3181 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.2211 -7.6324 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 -4.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 -5.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 1 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006793 > ALDRICH > 114634 > 8-Hydroxy-7-iodo-5-quinolinesulfonic acid > 351.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.4579 1.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 0.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.1322 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -2.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 -1.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006941 > ALDRICH > 129488 > 5-Iodovanillin > 278.04 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.8411 0.3916 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8411 1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 -0.3294 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1160 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.8667 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007088 > ALDRICH > 136190 > 1-Iodo-2-nitrobenzene > 249.01 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.8411 0.9489 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8411 2.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.2279 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1160 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -2.4488 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007218 > ALDRICH > 144495 > 1-Iodo-3-nitrobenzene > 249.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.3217 0.9489 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3217 2.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 0.2279 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3604 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -2.4488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 0.9489 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007219 > ALDRICH > 299782 > 1-Fluoro-3-iodo-5-nitrobenzene > 267 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.3217 0.3916 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3217 1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 -0.3294 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3604 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 -1.8667 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007299 > ALDRICH > I9805 > 1-Iodo-4-nitrobenzene > 249.01 $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 -2.3217 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 -0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 -0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 0.1396 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 0.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 0.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 -0.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -1.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 -2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -1.5686 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7967 -0.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7967 -2.2806 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 22 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 25 26 27 M SBL 1 1 27 M SMT 1 NO2 M SBV 1 27 -4.3971 2.8682 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007300 > SIGMA > I7375 > Iodonitrotetrazolium violet-formazan > 471.25 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.4138 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007680 > ALDRICH > I7004 > 2-Iodoaniline > 219.02 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.2362 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007781 > ALDRICH > I7209 > 3-Iodoaniline > 219.02 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6472 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007848 > ALDRICH > 129364 > 4-Iodoaniline > 219.02 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4253 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.8460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 0.4123 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007849 > ALDRICH > A59603 > 2-Amino-5-iodobenzoic acid > 263.03 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6494 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -0.5969 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008028 > SIGMA > I6125 > Iodoacetamide > 184.96 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 1 0 0 0 2 9 2 0 0 0 6 10 2 0 0 0 8 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008692 > ALDRICH > 178721 > (Diacetoxyiodo)benzene > 322.1 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -0.4691 -0.6671 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -1.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 0.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -2.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 0.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 3.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 -1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -0.6627 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -2.2809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -2.2809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 1.6698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 0.0386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 0.0257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 -2.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009672 > ALDRICH > 232130 > [Bis(trifluoroacetoxy)iodo]benzene > 430.04 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.2385 0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -1.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 0.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 -0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 -1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 -0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -1.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 1.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 1.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 0.4133 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 2 7 1 0 4 8 1 0 4 9 1 0 3 10 1 0 5 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 M RAD 1 10 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010161 > ALDRICH > 253421 > 3-(2-Iodoacetamido)-PROXYL > 325.17 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.0650 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 -1.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 -1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 2.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 1.4911 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 -2.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 11 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 6 11 1 0 3 12 1 0 4 13 1 0 2 14 1 0 2 15 1 0 4 16 1 0 M RAD 1 12 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010171 > ALDRICH > 253367 > 4-(2-Iodoacetamido)-TEMPO > 339.19 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4213 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -2.4260 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010392 > ALDRICH > 278858 > 3-Iodo-4-methylbenzoic acid > 262.04 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.7860 1.4603 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 0.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -1.6008 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -1.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 0.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 1.6288 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010608 > ALDRICH > 283304 > 3-Fluoro-4-iodobromobenzene > 300.89 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0590 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 -1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 0.4163 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010664 > ALDRICH > 291307 > 4-Iodobutyl acetate > 242.05 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.8002 0.4076 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 1.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 1.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 0.4076 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 1.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -1.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -1.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 -1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011547 > ALDRICH > 301035 > [Hydroxy(tosyloxy)iodo]benzene > 392.21 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0027 2.3001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 0.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -2.2722 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011738 > ALDRICH > 306606 > 2-Fluoro-4-iodoaniline > 237.01 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.2858 4.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 3.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 2.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 3.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -0.2026 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 2.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -4.4400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012857 > ALDRICH > 134996 > 3-Iodobenzylamine hydrochloride > 269.51 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.6342 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -1.5305 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013706 > ALDRICH > 392502 > 1-Iodo-2,4-dimethylbenzene > 232.06 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.2989 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 0.7498 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013707 > DiscoveryCPR > CPS3707 > 2,4,6-TRIMETHYLIODOBENZENE, 98% > 246.092 $$$$ 9 9 0 0 0 1 V2000 -0.7621 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1724 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0.6276 1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7448 1.8552 0.0000 I 0 0 0 0 0 0 0 0 0 -0.1931 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5862 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 1.6069 0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 1.1966 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 3.0207 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 5 8 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013708 > DiscoveryCPR > CPS3708 > 1,4-DIMETHYL-2-IODOBENZENE > 232.059 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 3 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013709 > ALDRICH > 643068 > 4-Fluoro-2-iodotoluene > 236.03 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.9856 1.5305 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013963 > ALDRICH > 281409 > 2-Iodophenol > 220.01 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.5870 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -2.2999 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 0.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014359 > ALDRICH > 514993 > 4-Iodophenoxyacetic acid > 278.04 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.3085 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 0.9049 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 0.9049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 3.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015478 > ALDRICH > 519359 > 2-Fluoro-6-iodobenzonitrile > 247.01 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -3.2674 -0.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.1649 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015852 > ALDRICH > 453560 > 4-Iodobutyric acid > 214 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.6184 -0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 -1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 -2.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 2.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 2.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 2.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 2.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 0.6850 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00016351 > ALDRICH > 532851 > Methyl 2-iodobenzoate > 262.04 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.5804 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 -4.0552 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -3.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1761 -3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 10 7 1 0 0 0 0 2 8 1 0 0 0 0 7 9 2 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 7 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00016353 > ALDRICH > 679100 > Methyl 4-iodobenzoate > 262.04 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.5114 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 8 10 2 0 0 0 9 11 2 0 0 0 1 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00016899 > DiscoveryCPR > CPS6899 > 5-IODOISATIN > 273.03 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4266 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.8550 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 3 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00017344 > ALDRICH > 641979 > Ethyl 4-iodobenzoate > 276.07 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0027 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 3 8 1 0 0 0 5 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00019012 > DiscoveryCPR > CPS9012 > 2-IODO-M-XYLENE > 232.06 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4185 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -1.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 1.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 1.6250 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00019014 > ALDRICH > 541753 > 3,4-Dichloroiodobenzene > 272.9 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.1599 -1.3918 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 1.4418 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00019016 > ALDRICH > 427691 > 3-Iodobenzyl bromide > 296.93 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.0553 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00019028 > ALDRICH > 637769 > 4-Iodobiphenyl > 280.1 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.8279 -0.2399 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -1.7400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 1.2599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -0.2399 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 2.0099 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00019033 > ALDRICH > 473812 > 1,1,2,2-Tetrafluoro-3-iodopropane > 241.95 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120