9 9 0 0 0 0 0 0 0 0 1 V2000 0.7904 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -1.3476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 -0.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 0.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 0.5870 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 1 0 1 5 2 0 2 6 1 0 6 7 1 0 6 8 2 0 1 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00608153 > ALDRICH > 644919 > - > - > - > - > 16262364 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.3757 -2.0378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 2.0378 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 5 1 0 9 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00558911 > ALDRICH > 646733 > - > - > - > - > 16262364 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.0126 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -0.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 -0.1073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 -0.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -1.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 1 6 1 0 7 3 1 0 8 7 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00462235 > ALDRICH > 644927 > - > - > - > - > 16262364 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.3757 -2.0378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 2.0378 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 13 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00053046 > ALDRICH > 646695 > - > - > - > - > 16262364 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.6363 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -0.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -0.4888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -1.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 1 6 1 0 6 7 1 0 6 8 1 0 9 3 1 0 10 9 1 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02224142 > ALDRICH > 644889 > - > - > - > - > 16262364 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.4680 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -1.4041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -0.9187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 1.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 1.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 1 6 1 0 2 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 10 11 1 0 11 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798101 > ALDRICH > 644846 > - > - > - > - > 16262364 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.9650 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 -0.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -0.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00082696 > ALDRICH > 597384 > - > - > - > - > 16262364 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 7.8397 -5.5994 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.8397 -6.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5072 -5.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 -4.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 -4.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1723 -5.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0147 -3.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1897 -3.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 -2.9034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 -6.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 -7.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8397 -8.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -7.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -6.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -5.5270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8333 -8.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -4.9375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -6.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -5.9333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 2 1 0 0 0 0 6 15 1 0 0 0 0 12 16 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 15 17 1 0 0 0 0 3 4 2 0 0 0 0 15 18 1 0 0 0 0 4 5 1 0 0 0 0 15 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798084 > ALDRICH > 639834 > - > - > - > - > 16262364 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.5635 0.3950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 0.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 1.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 0.4675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -1.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -1.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -2.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 1.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 2.8992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 10 13 1 0 14 5 1 0 15 14 1 0 14 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00973937 > ALDRICH > 639796 > - > - > - > - > 16262364 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0139 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -0.3520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 0.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 1.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 -1.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 0.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 1 6 1 0 4 7 1 0 7 8 1 0 9 3 1 0 10 9 1 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00156147 > ALDRICH > 681881 > - > - > - > - > 16262364 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.4142 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -1.4041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 -0.9187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 1.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 1.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 1 6 1 0 6 7 1 0 6 8 1 0 2 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD05257952 > ALDRICH > 644870 > - > - > - > - > 16262364 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.2177 -1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 -1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -1.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -1.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -0.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 1.9673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 4 6 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01023677 > ALDRICH > 646725 > - > - > - > - > 16262364 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 6.5939 -6.3786 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5939 -7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 -5.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 -5.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 -5.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 -5.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 -4.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -4.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 -3.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 -7.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 -8.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5939 -8.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3084 -8.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3084 -7.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 -6.3062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6208 -5.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -7.1292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -6.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -9.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5811 -10.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 2 1 0 0 0 0 6 15 1 0 0 0 0 12 19 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 1 3 1 0 0 0 0 15 17 1 0 0 0 0 3 4 2 0 0 0 0 15 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 19 20 1 0 0 0 0 G 19 12 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 12 M SMT 1 OMe M SBV 1 12 0.0100 0.8200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03934806 > ALDRICH > 639826 > - > - > - > - > 16262364 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.1753 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 -0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 -1.0848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -0.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -1.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 -0.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -1.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 1.8326 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 3 6 1 0 6 7 1 0 6 8 2 0 9 1 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06200702 > ALDRICH > 633704 > - > - > - > - > 16262364 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.4823 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -0.7653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.2799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 1.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 1.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 2 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798067 > ALDRICH > 633747 > - > - > - > - > 16262364 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.9983 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -1.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 1.8332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 6 2 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 13 3 1 0 14 13 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03420242 > ALDRICH > 633712 > - > - > - > - > 16262364 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.4296 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -1.3290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 -0.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -1.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -2.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 3 6 1 0 1 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 8 1 0 6 13 1 0 6 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01248821 > ALDRICH > 633739 > - > - > - > - > 16262364 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 6.4092 -3.9652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 -3.6058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 -3.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 -3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5240 -1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -2.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5240 -2.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -4.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -3.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 7 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 16 5 1 0 0 0 0 9 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039675 > ALDRICH > 597481 > - > - > - > - > 16262364 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.3808 0.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 0.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -0.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 -2.2266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 4 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 6 14 1 0 14 15 1 0 14 16 2 0 11 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03933282 > ALDRICH > 639753 > - > - > - > - > 16262364 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 6.4595 -5.9619 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4595 -6.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -5.5062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 -4.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 -4.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 -5.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -5.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 -3.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 -4.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 -3.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -8.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4595 -8.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -8.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 -9.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 -9.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 2 1 0 0 0 0 13 16 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 16 17 1 0 0 0 0 G 16 13 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 0.0000 0.8200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00973939 > ALDRICH > 639788 > - > - > - > - > 16262364 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.5635 -0.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 0.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 0.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 1.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 2.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 13 5 1 0 14 13 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00220607 > ALDRICH > 639818 > - > - > - > - > 16262364 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.4663 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 0.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 1.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 1.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 1 1 0 11 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00067831 > ALDRICH > 595926 > - > - > - > - > 16262364 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 1.3333 0.5917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0026 1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 1.0742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.6625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4250 1.0792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -0.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -1.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 3 6 1 0 0 0 0 1 13 1 0 0 0 0 4 5 2 0 0 0 0 13 14 2 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 2 3 2 0 0 0 0 15 16 2 0 0 0 0 6 8 2 0 0 0 0 16 17 1 0 0 0 0 1 2 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00173854 > ALDRICH > 639761 > - > - > - > - > 16262364 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.3543 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -1.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 1.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 6 2 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 3 1 0 13 12 1 0 12 14 2 0 9 15 1 0 15 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03030168 > ALDRICH > 633720 > - > - > - > - > 16262364 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 5.6115 -2.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 -2.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 -3.5046 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3969 -3.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 -2.0975 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 -4.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02179565 > ALDRICH > 696455 > - > - > - > - > 16262364 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.6322 -7.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -8.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -8.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 -8.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 -7.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -7.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -6.2188 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0266 -5.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8049 -4.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -4.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -5.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 -5.9254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -4.2466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 7 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 3 0 0 0 0 G 13 10 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SDI 1 4 5.8600 -4.3500 5.5100 -4.5700 M SMT 1 CN M SBV 1 13 0.4500 -0.7000 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020730 > ALDRICH > 389595 > - > - > - > - > 16262364 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.5260 -1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 -2.6629 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7115 -2.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 -3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 -3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 -4.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 -4.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 -3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 -5.0608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 -2.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5746 -1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1725 -1.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 3 0 0 0 0 G 14 2 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 0.3500 -0.4800 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052031 > ALDRICH > 659398 > - > - > - > - > 16262364 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.4239 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 0.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 0.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 0.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 0.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -2.2034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 2.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 3 12 1 0 0 0 10 13 1 0 0 0 2 14 1 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 ^CN M SBV 1 15 -6.2680 4.8251 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00128298 > ALDRICH > 659363 > - > - > - > - > 16262364 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.8877 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -0.9748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -1.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 1.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 3 6 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03001202 > ALDRICH > 681083 > - > - > - > - > 16262364 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 7.0406 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4406 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 -2.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -2.8816 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2260 -2.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -3.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 -4.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -4.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -4.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -0.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -1.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -5.2796 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2584 -5.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 -5.5785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6866 -2.7137 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9855 -3.2315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 -3.0127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 -2.1959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 17 1 0 0 0 0 3 20 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 4 6 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 G 17 9 NO2 G 20 3 CF3 M CHG 2 17 1 19 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 17 18 19 M SBL 1 1 7 M SMT 1 NO2 M SBV 1 7 0.0000 0.6000 M SAL 2 4 20 21 22 23 M SBL 2 1 8 M SMT 2 CF3 M SBV 2 8 0.5700 0.1900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00173868 > ALDRICH > 659355 > - > - > - > - > 16262364 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -0.3448 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 0.0538 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1594 0.4064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 2.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 1.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 0.2217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3999 -0.2961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 -0.0773 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 0.7395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -2.3441 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1270 -2.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 -2.6431 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 3 15 1 0 0 0 0 2 12 1 0 0 0 0 9 19 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 G 15 3 CF3 G 19 9 NO2 M CHG 2 19 1 21 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 15 16 17 18 M SBL 1 1 7 M SMT 1 CF3 M SBV 1 7 0.5600 0.1800 M SAL 2 3 19 20 21 M SBL 2 1 9 M SMT 2 NO2 M SBV 2 9 0.0000 0.6000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00173867 > ALDRICH > 659347 > - > - > - > - > 16262364 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.7221 -0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 -0.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -0.4827 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7125 -1.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 -1.0722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5144 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -1.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 6 11 1 0 0 0 0 G 11 5 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 6 7 8 9 10 11 12 M SBL 1 1 6 M SDI 1 4 3.0500 -0.8700 3.3400 -0.8600 M SMT 1 Boc M SBV 1 6 -0.0100 0.5900 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00800729 > ALDRICH > 693634 > - > - > - > - > 16262364 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0351 1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 0.2680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 0.7529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 2.2027 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -2.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04038745 > ALDRICH > 683574 > - > - > - > - > 16262364 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 1.6919 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 0.4564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 0.1038 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5065 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 1.5467 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD05663860 > ALDRICH > 683531 > - > - > - > - > 16262364 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.7552 -2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 -2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -3.0046 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9406 -2.6519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -1.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -3.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -4.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -4.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -4.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -3.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051730 > ALDRICH > 686123 > - > - > - > - > 16262364 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 3.6565 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -0.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.1379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 0.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 0.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 0.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 0.2691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1258 -0.0298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -0.2487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 0.5681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 11 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 G 11 2 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 6 M SMT 1 CF3 M SBV 1 6 -0.3500 -0.4900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052083 > ALDRICH > 681873 > - > - > - > - > 16262364 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.6902 0.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 0.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 -0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -1.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -0.5441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 -0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 -1.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 1 6 1 0 7 3 1 0 8 7 1 0 7 9 2 0 6 10 1 0 10 11 1 0 11 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03834492 > ALDRICH > 644935 > - > - > - > - > 16262364 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.4192 -3.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8946 -3.5356 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1846 -2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 -2.1550 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 -3.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 -4.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 -4.1252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2102 -4.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6290 -3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4309 -3.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 -4.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 -4.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 12 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 7 12 1 0 0 0 0 G 12 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 7 8 9 10 11 12 13 M SBL 1 1 1 M SDI 1 4 5.7400 -3.9200 6.0300 -3.9200 M SMT 1 Boc M SBV 1 1 0.0000 0.5900 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09999163 > ALDRICH > 694266 > - > - > - > - > 16262364 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 1.0860 0.0918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -0.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 0.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -2.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 2.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 2.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 2.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 2.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 3.6823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -3.6823 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 6 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 6 1 0 0 0 7 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 7 1 0 0 0 20 23 1 0 0 0 15 24 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08276798 > ALDRICH > 659053 > - > - > - > - > 16262364 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 6.8906 -5.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 -5.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7836 -5.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 -5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 -6.4348 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2477 -7.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 -4.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 -7.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 -8.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -8.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9590 -8.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9590 -7.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 -4.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -3.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -4.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 -3.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 -4.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9235 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3209 -3.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -3.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 -3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 -2.3301 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 6 1 0 0 0 0 7 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 14 16 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 17 18 2 0 0 0 0 5 6 1 0 0 0 0 18 19 1 0 0 0 0 3 7 1 0 0 0 0 19 20 2 0 0 0 0 6 8 2 0 0 0 0 20 21 1 0 0 0 0 8 9 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 2 17 1 0 0 0 0 9 10 2 0 0 0 0 20 23 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784415 > ALDRICH > 659045 > - > - > - > - > 16262364 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 1.0617 0.0994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 -0.3959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 1.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 0.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 0.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 -2.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -2.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -3.6902 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 3.6902 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 5 11 1 0 0 0 2 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 11 1 0 0 0 12 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 12 1 0 0 0 15 23 1 0 0 0 20 24 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784416 > ALDRICH > 659061 > - > - > - > - > 16262364 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 1.0946 0.4454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -0.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 -1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 -2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 2.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 2.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 1.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -3.3238 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 6 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 6 1 0 0 0 7 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 7 1 0 0 0 8 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 11 23 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784413 > ALDRICH > 659010 > - > - > - > - > 16262364 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 1.2489 0.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -0.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 1.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 -2.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 1.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 2.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 2.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 2.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 2.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 0.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 5 6 1 0 2 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 6 1 0 7 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 18 3 1 0 19 18 1 0 20 19 1 0 20 21 2 0 20 22 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02714747 > ALDRICH > 659002 > - > - > - > - > 16262364 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.8109 0.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 0.2576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 -0.5693 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 0.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 2.2146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 11 12 1 0 0 0 4 13 1 0 0 0 3 14 1 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 ^CN M SBV 1 15 -7.7028 4.9490 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00128297 > ALDRICH > 659371 > - > - > - > - > 16262364 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 6.7948 -2.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6009 -2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 -2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 -3.1767 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3177 -3.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9487 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -4.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -4.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 -4.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8487 -1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9487 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6487 -1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -5.5725 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 -2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -1.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 6 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 7 1 0 0 0 0 10 18 1 0 0 0 0 19 3 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07784414 > ALDRICH > 659029 > - > - > - > - > 16262364 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.2418 -0.3495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -0.8553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 -1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 1.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 5 6 1 0 7 3 1 0 8 7 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00460465 > ALDRICH > 654043 > - > - > - > - > 16262364 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.6893 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -0.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -0.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 1.3798 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 4 6 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052532 > ALDRICH > 652946 > - > - > - > - > 16262364 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.6893 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -0.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -0.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 1.3798 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 4 6 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052532 > ALDRICH > 647667 > - > - > - > - > 16262364 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.7697 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 1.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 2.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 1 1 0 13 2 1 0 14 13 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02705915 > ALDRICH > 680745 > - > - > - > - > 16262364 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.8956 1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 0.6231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 1.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -0.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -0.8058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -1.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -1.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 2 0 1 6 1 0 3 7 2 0 4 8 1 0 8 9 2 0 9 13 1 0 13 12 2 0 12 10 1 0 10 11 2 0 11 8 1 0 13 14 1 0 14 15 1 0 14 16 2 0 14 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00035707 > ALDRICH > 562971 > - > - > - > - > 16262364 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.9576 -0.3848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.1001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 1.5499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 7 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00191749 > ALDRICH > 393797 > - > - > - > - > 16262364 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.0936 -0.9121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 -0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -1.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 1.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 -1.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 3 1 0 9 10 2 0 9 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 12 M SMT 1 • H2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149323 > ALDRICH > P56801 > - > - > - > - > 16262364 $$$$ 29 32 0 0 0 0 0 0 0 0 1 V2000 2.9015 -2.8995 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9015 -3.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -2.4145 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6417 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 -1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 -2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 -2.9632 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9844 -2.4771 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7281 -1.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -3.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -4.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -4.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -5.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -4.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -4.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 -4.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 -5.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3362 -5.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0446 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 -4.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -2.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 -2.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 8 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 2 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 2 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 17 1 0 0 0 0 3 28 2 0 0 0 0 11 29 2 0 0 0 0 1 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003147 > ALDRICH > D27608 > - > - > - > - > 16262364 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.0750 -3.8750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0750 -4.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -3.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -5.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -5.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -3.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -3.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 10 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00210087 > ALDRICH > 402516 > FLUKA > 82630 > - > - > 16262364 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.1150 -0.9685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -0.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005240 > ALDRICH > M75802 > - > - > - > - > 16262364 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.9707 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 1.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 2.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 2.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 3.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -2.2035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -3.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 -2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 13 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 6 1 0 9 11 1 0 7 12 2 0 13 14 1 0 14 15 1 0 14 16 2 0 14 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020756 > ALDRICH > 134163 > FLUKA > 69235 > - > - > 16262364 $$$$ 21 24 0 0 0 0 0 0 0 0 1 V2000 0.1813 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -1.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -0.6961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -1.1845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 1.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 1.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 1 10 1 0 0 0 5 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 3 13 1 0 0 0 4 12 2 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 16 21 2 0 0 0 1 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______13348 > FLUKA > 13348 > - > - > - > - > 16262364 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 2.0736 0.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -0.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 -1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -2.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -2.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 1.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 -2.0239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 2.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 6 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 6 1 0 0 0 8 18 1 0 0 0 11 19 1 0 0 0 20 18 1 0 0 0 21 20 1 0 0 0 20 22 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427242 > ALDRICH > 560928 > - > - > - > - > 16262364 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -1.3500 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 0.5500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.1167 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 13 3 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 7 2 0 0 0 0 17 8 1 0 0 0 0 18 13 2 0 0 0 0 19 15 2 0 0 0 0 20 16 1 0 0 0 0 21 17 2 0 0 0 0 22 19 1 0 0 0 0 6 4 2 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427243 > ALDRICH > 560936 > - > - > - > - > 16262364 $$$$ 9 9 0 0 0 1 V2000 -0.1862 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 0.9034 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6207 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0.2586 -1.6138 0.0000 N 0 0 0 0 0 0 0 0 0 1.4276 1.9552 0.0000 F 0 0 0 0 0 0 0 0 0 2.1552 0.9793 0.0000 F 0 0 0 0 0 0 0 0 0 0.2793 2.3517 0.0000 F 0 0 0 0 0 0 0 0 0 -2.0621 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9034 -2.4552 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00115018 > ALDRICH > 406228 > FLUKA > 91871 > - > - > 16262364 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.6893 2.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 2.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 1.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 1.6431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 1.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -1.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -2.1389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -3.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -2.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -2.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 2 0 1 6 1 0 3 7 2 0 4 8 1 0 8 9 2 0 9 10 1 0 10 13 2 0 13 11 1 0 11 12 2 0 12 8 1 0 13 14 1 0 14 15 1 0 14 16 2 0 14 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044062 > ALDRICH > 562963 > - > - > - > - > 16262364 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.4729 -1.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -0.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 0.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 7 3 1 0 8 7 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005239 > ALDRICH > A77407 > - > - > - > - > 16262364 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.5870 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 1.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 2.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 2.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 2.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -2.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -2.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 1.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 12 1 0 12 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 6 1 0 8 11 1 0 12 13 1 0 13 14 1 0 13 15 2 0 10 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003135 > ALDRICH > 197556 > - > - > - > - > 16262364 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.1157 -0.9668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -0.4810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 0.9668 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005244 > ALDRICH > 213993 > FLUKA > 91629 > - > - > 16262364 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0915 -0.3497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 0.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 1.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.5872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -1.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 1 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020735 > ALDRICH > 533866 > - > - > - > - > 16262364 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.3141 -1.7065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 -1.2216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 0.9920 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9816 1.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 0.2800 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 8 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -0.8200 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03094028 > ALDRICH > 546356 > - > - > - > - > 16262364 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.5998 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -1.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 6 10 2 0 0 0 1 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005238 > ALDRICH > A45009 > - > - > - > - > 16262364 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.0990 -1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -0.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 -0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 0.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 0.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 -0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 1 0 6 8 2 0 7 9 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010844 > ALDRICH > 300780 > - > - > - > - > 16262364 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.5576 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 0.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 0.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 2.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 9 12 2 0 10 13 1 0 10 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044325 > ALDRICH > 437840 > - > - > - > - > 16262364 $$$$ 45 48 0 0 0 0 0 0 0 0 1 V2000 -4.2834 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -5.3138 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -2.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 -1.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9815 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2364 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 2.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 2.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 1.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 2.8388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 2.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 2.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 2.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 2.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 3.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 4.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 3.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 4.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 4.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 5.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 4.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 3.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 4.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 4.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 3.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 5.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 4.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 -0.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -2.8431 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -2.8431 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 -1.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -0.0788 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 3 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 8 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 29 26 1 0 30 29 1 0 31 30 1 0 29 32 1 0 29 33 1 0 34 28 1 0 34 35 1 0 34 36 1 0 37 38 1 0 38 34 1 0 20 39 2 0 19 16 1 0 18 40 1 0 40 41 1 0 1 42 1 0 5 43 1 0 12 44 2 0 40 45 2 0 10 41 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00128817 > ALDRICH > 387533 > - > - > - > - > 16262364 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.2773 -0.9685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -0.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 3 6 1 0 5 7 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010705 > ALDRICH > 303062 > - > - > - > - > 16262364 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 1.2375 -0.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 0.3888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 0.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 2.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 2.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 2.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 2 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 4 13 1 0 5 14 1 0 14 15 1 0 14 16 2 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003136 > ALDRICH > 156604 > FLUKA > 13010 > - > - > 16262364 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -1.2417 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 0.5708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.0917 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 1.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 11 10 2 0 0 0 0 12 6 1 0 0 0 0 13 8 2 0 0 0 0 14 10 1 0 0 0 0 15 12 2 0 0 0 0 16 6 1 0 0 0 0 17 10 1 0 0 0 0 18 9 2 0 0 0 0 19 9 1 0 0 0 0 20 13 1 0 0 0 0 21 18 1 0 0 0 0 22 19 2 0 0 0 0 23 22 1 0 0 0 0 7 4 2 0 0 0 0 13 15 1 0 0 0 0 21 23 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427244 > ALDRICH > 560944 > - > - > - > - > 16262364 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 1.0860 -0.3193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -0.7991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -2.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -3.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -2.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 2.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 2.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 3.2713 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 6 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 6 1 0 0 0 7 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 7 1 0 0 0 20 23 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02714772 > ALDRICH > 659037 > - > - > - > - > 16262364 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 2.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.7043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 2 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 1 1 0 5 12 1 0 12 13 2 0 12 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02682056 > ALDRICH > 668672 > - > - > - > - > 16262364 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 5.9990 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 -3.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -3.5233 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1