14 15 0 0 0 0 0 0 0 0 1 V2000 5.4375 -5.7917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.1042 -7.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 -7.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -4.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -7.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -7.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -7.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 3 8 1 0 0 0 0 4 1 1 0 0 0 0 5 14 1 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 13 5 1 0 0 0 0 10 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01320890 > FLUKA > 95516 > - > - > - > - > 16260205 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.1743 -5.1395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 -5.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -5.9730 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6184 -5.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3426 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0613 -7.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 -7.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02093566 > FLUKA > 95947 > - > - > - > - > 16260205 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0037 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039702 > FLUKA > 77887 > - > - > - > - > 16260205 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 8 9 2 0 9 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00167970 > ALDRICH > 566888 > - > - > - > - > 16260205 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7032 1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 5 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01075185 > FLUKA > 94817 > - > - > - > - > 16260205 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.5625 -6.2917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2792 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -5.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -7.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -7.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -7.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -7.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 12 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 5 2 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 13 3 1 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044823 > FLUKA > 73659 > - > - > - > - > 16260205 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.6667 -6.2625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2417 -5.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -5.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -6.2667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9542 -6.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 11 1 0 0 0 0 2 8 1 0 0 0 0 12 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02093558 > FLUKA > 71276 > - > - > - > - > 16260205 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 3.6446 -2.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -3.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -3.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 -3.0979 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0735 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -3.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -4.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -4.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2168 -4.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2168 -3.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -4.7563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5304 -5.4708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -4.3438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3554 -4.0419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 G 13 10 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -0.7300 0.4200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040765 > FLUKA > 80077 > - > - > - > - > 16260205 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.7597 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 -3.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 -2.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 -2.1584 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 -3.8055 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9006 -4.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -5.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -4.6305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -3.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -3.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -2.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -2.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04119724 > ALDRICH > 647268 > - > - > - > - > 16260205 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.0718 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 8 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040737 > FLUKA > 71868 > - > - > - > - > 16260205 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.2168 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 -2.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -2.6854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2561 -2.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -1.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -3.2833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2168 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 -4.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -4.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -4.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044809 > FLUKA > 75475 > - > - > - > - > 16260205 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.9061 -5.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -5.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 -6.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6164 -6.2761 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6219 -5.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3323 -6.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3323 -7.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 -7.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7639 -7.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7639 -6.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040745 > FLUKA > 76763 > - > - > - > - > 16260205 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 8.1267 -7.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4122 -7.5121 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4122 -6.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 -6.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -6.6871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9833 -7.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 -7.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -6.2768 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2675 -5.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 -5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -5.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -6.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 -6.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01075186 > FLUKA > 71277 > - > - > - > - > 16260205 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.6083 -6.3083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3250 -6.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -5.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -6.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -7.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -6.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -7.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 12 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 8 1 0 0 0 0 7 4 1 0 0 0 0 8 5 2 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 3 13 1 0 0 0 0 7 6 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066156 > FLUKA > 77732 > - > - > - > - > 16260205 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0680 1.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 1 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00082601 > FLUKA > 94663 > - > - > - > - > 16260205 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.3945 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 0.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 0.1346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 2 0 15 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00459578 > ALDRICH > 592714 > - > - > - > - > 16260205 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.6667 -6.2625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1042 -6.2667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2417 -5.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -5.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -6.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 4 1 0 0 0 0 3 9 1 0 0 0 0 12 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02093541 > FLUKA > 70516 > - > - > - > - > 16260205 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 2.2332 -1.5041 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 1.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 0.1976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 3 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023128 > FLUKA > 55927 > - > - > - > - > 16260205 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 2.2332 -1.5041 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 1.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 0.1976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 3 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023128 > FLUKA > 51091 > - > - > - > - > 16260205 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.3702 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.4252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 2.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -1.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.0958 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 11 14 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02177416 > ALDRICH > 650234 > FLUKA > 04695 > - > - > 16260205 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 3 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01871362 > ALDRICH > 638641 > - > - > - > - > 16260205 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 2 14 1 0 1 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03407488 > ALDRICH > 644269 > - > - > - > - > 16260205 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 6 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02256026 > ALDRICH > 644226 > - > - > - > - > 16260205 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7120 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 9 8 1 0 9 10 1 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00167969 > FLUKA > 74328 > - > - > - > - > 16260205 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023132 > ALDRICH > 641642 > - > - > - > - > 16260205 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 6.4875 -5.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -5.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -7.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 -6.9247 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6091 -6.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 -5.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 -5.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -5.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 -6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012755 > ALDRICH > 278793 > - > - > - > - > 16260205 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 8 6 1 0 9 8 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006155 > ALDRICH > 122963 > - > - > - > - > 16260205 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012758 > ALDRICH > 281891 > - > - > - > - > 16260205 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 2.0590 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 7 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 9 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 9 1 0 17 20 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005965 > ALDRICH > C24507 > - > - > - > - > 16260205 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4277 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074931 > ALDRICH > 331260 > - > - > - > - > 16260205 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005960 > ALDRICH > 191337 > - > - > - > - > 16260205 $$$$ 11 9 0 0 0 1 V2000 -0.0103 -0.3276 0.0000 N 0 0 3 0 0 0 0 0 0 -1.0000 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4138 -1.6966 0.0000 C 0 0 0 0 0 0 0 0 0 1.3621 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3897 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8138 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 2.3552 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7897 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 3.7517 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0.4690 3.5655 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4690 2.1241 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051992 > ALDRICH > 141674 > - > - > - > - > 16260205 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 3 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012760 > ALDRICH > 275182 > - > - > - > - > 16260205 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040726 > ALDRICH > 444804 > - > - > - > - > 16260205 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 3 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006154 > ALDRICH > 255688 > - > - > - > - > 16260205 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.8236 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040742 > ALDRICH > 421235 > - > - > - > - > 16260205 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 2 8 1 0 6 9 2 0 3 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023153 > ALDRICH > 362557 > - > - > - > - > 16260205 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7850 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01075235 > ALDRICH > 646172 > - > - > - > - > 16260205 $$$$ 32 33 0 0 0 0 0 0 0 0 1 V2000 7.3667 -6.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -6.4333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -5.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -5.4333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 -7.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 -7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -8.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -7.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -6.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -8.2778 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -7.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -6.6278 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3294 -8.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -7.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -6.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -5.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -5.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -5.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -5.3931 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7584 -5.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4728 -5.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4728 -4.5681 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7584 -4.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -4.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1848 -4.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 -6.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3448 -5.9172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4679 -6.2181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1669 -7.3412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 14 19 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 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 25 28 1 0 0 0 0 17 29 1 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 G 29 17 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 29 30 31 32 M SBL 1 1 28 M SMT 1 CF3 M SBV 1 28 -0.7100 -0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012656 > ALDRICH > 283886 > - > - > - > - > 16260205 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 6.4583 -7.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -7.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -3.5042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 5 1 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012766 > ALDRICH > C68008 > - > - > - > - > 16260205 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 6.4583 -7.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -7.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -6.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4886 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -8.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 5 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012767 > ALDRICH > M23004 > - > - > - > - > 16260205 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006161 > ALDRICH > 239488 > - > - > - > - > 16260205 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 2.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 1 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 1 1 0 3 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063251 > ALDRICH > 404470 > - > - > - > - > 16260205 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7424 0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -1.3149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.4928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 1.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 1 1 0 7 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00059810 > ALDRICH > 186090 > - > - > - > - > 16260205 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006153 > ALDRICH > 149772 > - > - > - > - > 16260205 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.4252 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 2.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 3 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 17 M SMT 1 Boc M SBV 1 17 0.0000 0.8221 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798090 > ALDRICH > 643467 > - > - > - > - > 16260205 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.1167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.2958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7125 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.1208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4083 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 9 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 1 1 0 0 0 0 4 10 1 1 0 0 0 7 11 1 6 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04039966 > ALDRICH > 578118 > - > - > - > - > 16260205 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.5432 -2.4071 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3414 -1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 -3.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -1.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -4.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -1.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -3.8035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -3.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 -2.1611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -2.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134409 > ALDRICH > 375306 > - > - > - > - > 16260205 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 0.1537 1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 1.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 2.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 0.2808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 2.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 2.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 2.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -1.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -2.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 -2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 5 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 6 1 0 0 0 14 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 17 22 1 0 0 0 9 24 1 0 0 0 24 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 18 M SMT 1 Boc M SBV 1 18 -5.5787 4.1691 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 24 25 M SBL 2 1 25 M SMT 2 ^OCH3 M SBV 2 25 -6.2895 5.6636 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01862497 > FLUKA > 16297 > - > - > - > - > 16260205 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01365906 > ALDRICH > 653888 > - > - > - > - > 16260205 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.0346 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 -1.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 1.5472 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6786 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 0.7251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 16 17 18 19 M SBL 1 1 17 M SMT 1 t-Bu M SBV 1 17 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 20 21 22 M SBL 2 1 21 M SMT 2 ^NO2 M SBV 2 21 0.3560 -0.2055 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07369779 > ALDRICH > 654191 > - > - > - > - > 16260205 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 3.1917 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 0.8312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1524 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 -0.3688 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6721 -0.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1899 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 -0.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 1.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 1.7281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4176 2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 2.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 19 1 0 0 0 0 8 13 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 12 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 0.5200 -0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04115157 > ALDRICH > 653330 > - > - > - > - > 16260205 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 1.1262 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 -1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 0.0909 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4142 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 1.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 -2.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -3.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -2.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 1.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.8125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 20 21 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 22 23 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00243086 > ALDRICH > 653322 > - > - > - > - > 16260205 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.5554 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 0.3850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 2.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 -0.8525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 0.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 1.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 2.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 2 1 0 7 13 1 0 13 14 1 0 13 15 2 0 10 21 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 2 0 16 21 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 17 M SMT 1 Boc M SBV 1 17 0.2055 -0.0551 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD05864664 > ALDRICH > 651516 > - > - > - > - > 16260205 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 9 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01314185 > ALDRICH > 651699 > - > - > - > - > 16260205 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 0.1566 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 1.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -1.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 2.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 3.0626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 2.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -2.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -2.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 2.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 3.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 2 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 10 22 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 22 23 2 0 17 22 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 17 18 19 20 21 22 23 M SBL 2 1 18 M SMT 2 Boc M SBV 2 18 0.2055 -0.0551 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06200865 > ALDRICH > 652385 > - > - > - > - > 16260205 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 5 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 7 1 0 8 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07369775 > ALDRICH > 653926 > - > - > - > - > 16260205 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 0.3586 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -0.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 1.3256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 -1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -1.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -1.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -2.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -1.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -1.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 1.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 2.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 2.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 2.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 8 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 13 1 0 0 0 6 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 2 0 0 0 19 24 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 19 20 21 22 23 24 25 M SBL 1 1 20 M SMT 1 Boc M SBV 1 20 -4.3892 5.2486 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07369783 > ALDRICH > 654906 > - > - > - > - > 16260205 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 2.0625 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 7 1 0 0 0 2 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052896 > ALDRICH > 651672 > - > - > - > - > 16260205 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798113 > ALDRICH > 647128 > - > - > - > - > 16260205 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 0.2539 0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -0.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -0.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -1.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 -2.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 -2.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -1.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -2.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 -2.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 2.9343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 2.1122 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 1.2900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 5 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 5 1 0 0 0 6 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 6 1 0 0 0 14 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 17 22 1 0 0 0 7 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 18 M SMT 1 ^Boc M SBV 1 18 -5.9927 6.1920 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 24 25 26 27 M SBL 2 1 25 M SMT 2 CF3 M SBV 2 25 -4.9651 6.9591 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06659345 > FLUKA > 38903 > - > - > - > - > 16260205 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.5913 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -1.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 7 1 0 0 0 1 13 1 0 0 0 10 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 14 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -8.5348 5.0217 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07369772 > ALDRICH > 653764 > - > - > - > - > 16260205 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 0.0025 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 2.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 2.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 3.2385 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -3.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -2.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -2.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 5 1 0 0 0 8 12 1 0 0 0 6 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 6 1 0 0 0 15 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 2 0 0 0 18 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 18 19 20 21 22 23 24 M SBL 1 1 19 M SMT 1 Boc M SBV 1 19 -5.1967 4.1996 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06659334 > FLUKA > 39563 > - > - > - > - > 16260205 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 0.6078 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 2.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 0.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 2.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 2.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 -1.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -2.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -3.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -1.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -2.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 3.0530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 1.9300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 2.2309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 5 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 6 1 0 0 0 14 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 17 22 1 0 0 0 9 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 18 M SMT 1 Boc M SBV 1 18 -4.8458 5.0403 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 24 25 26 27 M SBL 2 1 25 M SMT 2 ^CF3 M SBV 2 25 -5.7691 6.3252 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01862499 > FLUKA > 28963 > - > - > - > - > 16260205 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -0.0904 1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 1.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 2.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 1.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 0.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 2.8486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -2.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -1.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 -2.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 5 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 6 1 0 0 0 7 17 1 0 0 0 14 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 2 0 0 0 18 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 18 19 20 21 22 23 24 M SBL 1 1 19 M SMT 1 Boc M SBV 1 19 -4.5248 5.6075 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06659333 > FLUKA > 12234 > - > - > - > - > 16260205 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 0.1805 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 2.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 0.0484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 2.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -1.6016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -2.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -2.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -3.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -2.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 -2.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 3.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 2.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 5 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 5 1 0 0 0 6 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 6 1 0 0 0 14 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 17 22 1 0 0 0 8 24 1 0 0 0 24 25 1 0 0 0 9 26 1 0 0 0 26 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 18 M SMT 1 Boc M SBV 1 18 -6.9523 4.3023 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 24 25 M SBL 2 1 25 M SMT 2 OCH3 M SBV 2 25 -6.5963 5.7411 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 26 27 M SBL 3 1 27 M SMT 3 ^OCH3 M SBV 3 27 -7.3083 5.7411 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06659355 > FLUKA > 30096 > - > - > - > - > 16260205 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.0940 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 1.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 2.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 1.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 0.3811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 2.8580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -1.2688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -2.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 -1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 -2.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 5 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 6 1 0 0 0 14 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 17 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 18 M SMT 1 Boc M SBV 1 18 -8.3882 10.8594 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04115151 > FLUKA > 16762 > - > - > - > - > 16260205 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -0.1138 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 2.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 1.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 0.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 2.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 2.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 2.4237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -1.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 1.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -2.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 -2.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 -1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -2.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 4 1 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 5 1 0 0 0 2 16 1 0 0 0 16 17 1 0 0 0 13 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 2 0 0 0 18 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 OCH3 M SBV 1 17 -7.8103 11.7175 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 18 19 20 21 22 23 24 M SBL 2 1 19 M SMT 2 Boc M SBV 2 19 -8.1058 11.0366 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09909287 > FLUKA > 68892 > - > - > - > - > 16260205 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.7679 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -2.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -3.0312 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8071 -2.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.8313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 -3.6302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 -4.8281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2002 -2.8439 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00190238 > ALDRICH > 679135 > - > - > - > - > 16260205 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.5512 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -3.6292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5904 -3.3292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5904 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -2.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 -3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -4.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -4.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1065 -4.2271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4054 -4.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 -3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6243 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -4.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -4.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 10 15 1 0 0 0 0 G 15 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 1 M SMT 1 Boc M SBV 1 1 0.0000 0.6000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02682403 > ALDRICH > 687138 > - > - > - > - > 16260205 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006161 > ALDRICH > 109436 > - > - > - > - > 16260205 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 9 14 1 0 0 0 13 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00816605 > ALDRICH > 653012 > - > - > - > - > 16260205 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.8029 -0.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 -1.6604 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2318 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 -2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 -1.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040733 > ALDRICH > 471682 > - > - > - > - > 16260205 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.6900 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0