13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 5 7 1 0 6 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 1 1 0 10 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016977 > ALDRICH > 630764 > - > - > - > - > 16267169 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.4302 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 8 11 2 0 0 0 10 12 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 2 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 ^OCH3 M SBV 1 17 -5.4883 3.3974 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009774 > ALDRICH > 235199 > - > - > - > - > 16267169 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.3542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 5 2 0 0 0 0 11 6 2 0 0 0 0 12 8 2 0 0 0 0 13 8 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 5 6 1 0 0 0 0 15 14 2 0 0 0 0 18 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192313 > ALDRICH > 391816 > - > - > - > - > 16267169 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1255 0.2062 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 8 11 2 0 0 0 12 9 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 12 19 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 20 22 2 0 0 0 10 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 23 24 M SBL 1 1 25 M SMT 1 O-Na+ M SBV 1 25 -7.9198 4.8626 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083223 > ALDRICH > A4571 > - > - > - > - > 16267169 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 -3.2151 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.8563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 2 0 10 12 1 0 9 13 1 0 13 14 1 0 13 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 15 21 1 0 21 22 2 0 21 23 1 0 18 24 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012094 > ALDRICH > 189219 > - > - > - > - > 16267169 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.0305 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 -1.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 1.4437 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 10 5 1 0 10 9 2 0 2 11 1 0 10 12 1 0 8 13 2 0 12 14 1 0 11 15 1 0 1 16 1 0 16 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011570 > ALDRICH > 301450 > - > - > - > - > 16267169 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 2 0 12 2 1 0 13 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006876 > ALDRICH > 220337 > - > - > - > - > 16267169 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 6.4924 -3.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -3.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5316 -3.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 -2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 -2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 -2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 -2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 -3.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 -3.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 -3.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -3.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006880 > ALDRICH > 220329 > - > - > - > - > 16267169 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 8 11 2 0 0 0 10 12 1 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 2 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 ^OCH3 M SBV 1 14 -7.9455 6.2212 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 16 M SMT 2 ^OCH3 M SBV 2 16 -8.3015 5.6046 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012338 > ALDRICH > 316407 > FLUKA > 38762 > - > - > 16267169 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.6703 -0.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -0.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -0.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 5 2 0 3 5 1 0 6 2 2 0 2 7 1 0 3 8 2 0 6 9 1 0 7 10 2 0 10 11 1 0 10 12 1 0 4 6 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006878 > ALDRICH > H24003 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 5 1 0 13 14 1 0 11 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016971 > ALDRICH > 544329 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 4 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 3 0 0 0 0 G 14 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094005 > ALDRICH > 543713 > - > - > - > - > 16267169 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.4437 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 6 11 1 0 4 12 2 0 9 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 11 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010707 > ALDRICH > 298565 > - > - > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 2 0 9 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006852 > ALDRICH > C85603 > FLUKA > 28159 > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.2765 -3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -3.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -3.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -4.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 -3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -3.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 -2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8358 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 1 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 8 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052755 > ALDRICH > 544256 > - > - > - > - > 16267169 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006881 > ALDRICH > D104809 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.0571 -5.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 -6.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -7.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -6.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -5.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -5.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 -7.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -6.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -5.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 -5.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6344 -7.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 -4.5704 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6344 -5.3870 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6344 -4.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -5.6860 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 9 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -0.7200 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051670 > ALDRICH > 513083 > - > - > - > - > 16267169 $$$$ 27 30 0 0 0 0 0 0 0 0 1 V2000 2.5958 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 8 2 0 0 0 0 11 6 2 0 0 0 0 12 9 1 0 0 0 0 13 2 2 0 0 0 0 14 11 1 0 0 0 0 15 4 2 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 8 1 0 0 0 0 19 14 1 0 0 0 0 20 10 1 0 0 0 0 21 18 2 0 0 0 0 22 21 1 0 0 0 0 23 16 1 0 0 0 0 24 17 1 0 0 0 0 25 19 1 0 0 0 0 26 20 2 0 0 0 0 27 26 1 0 0 0 0 7 6 1 0 0 0 0 22 16 2 0 0 0 0 14 12 2 0 0 0 0 23 27 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______38758 > FLUKA > 38758 > - > - > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 6 11 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 3 0 0 0 0 G 13 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00486386 > ALDRICH > 438618 > - > - > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.8628 -6.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -6.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 -7.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -6.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -6.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 -5.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 -7.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 -6.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 -6.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 -5.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4451 -7.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -7.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -5.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 G 13 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SDI 1 4 4.4800 -5.6300 4.2700 -5.9900 M SMT 1 OCH3 M SBV 1 13 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006872 > FLUKA > 84792 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 9 12 1 0 8 13 2 0 3 14 1 0 2 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011569 > ALDRICH > 293512 > - > - > - > - > 16267169 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.6511 -6.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 -7.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 -7.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -7.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -6.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 -5.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -7.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -5.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 -6.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 -7.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7383 -7.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -5.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 10 1 0 0 0 0 10 9 1 0 0 0 0 8 1 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006856 > ALDRICH > H23805 > FLUKA > 55150 > - > - > 16267169 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 8 12 2 0 2 13 1 0 3 14 1 0 14 15 1 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00100602 > ALDRICH > 192554 > - > - > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 5 11 1 0 11 12 1 0 11 13 2 0 4 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006853 > ALDRICH > 214671 > - > - > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 2 0 9 12 1 0 5 13 1 0 6 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006851 > ALDRICH > 640611 > - > - > - > - > 16267169 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 6.4238 -4.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4630 -4.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4238 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 -4.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4238 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -2.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 6 11 2 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016967 > ALDRICH > 544248 > - > - > - > - > 16267169 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.7077 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 9 1 0 6 14 2 0 2 15 1 0 10 16 1 0 16 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005008 > ALDRICH > 254932 > - > - > - > - > 16267169 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 8 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006875 > ALDRICH > M36203 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 8 11 2 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 2 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -7.3624 6.2380 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 15 M SMT 2 ^OCH3 M SBV 2 15 -8.4304 5.6214 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006870 > ALDRICH > 116238 > - > - > - > - > 16267169 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 2.4958 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 15 1 0 0 0 0 10 1 2 0 0 0 0 11 2 1 0 0 0 0 12 9 2 0 0 0 0 13 7 2 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 8 2 0 0 0 0 17 3 1 0 0 0 0 18 9 1 0 0 0 0 5 6 2 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799502 > ALDRICH > 467391 > - > - > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 8 12 2 0 0 0 2 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 ^OCH3 M SBV 1 14 -8.3015 7.5811 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009773 > ALDRICH > 246131 > - > - > - > - > 16267169 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -1.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 1 12 1 0 8 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085738 > ALDRICH > 417351 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.0571 -5.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 -6.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -7.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -6.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -5.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -5.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 -7.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -6.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -5.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 -5.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6344 -7.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 -4.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6344 -5.3870 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6344 -4.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -5.6860 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 9 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -0.7200 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051671 > ALDRICH > 438626 > - > - > - > - > 16267169 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.9542 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -7.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -7.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -4.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -5.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5250 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9500 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 9 1 0 0 0 0 11 5 2 0 0 0 0 12 3 1 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 13 1 0 0 0 0 8 10 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239432 > ALDRICH > 417327 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 10 5 1 0 1 11 1 0 10 9 2 0 8 12 2 0 9 13 1 0 13 14 2 0 13 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047640 > ALDRICH > 532541 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 9 12 1 0 12 13 1 0 12 14 2 0 8 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024075 > ALDRICH > 538590 > - > - > - > - > 16267169 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.4250 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 2 1 0 0 0 0 11 7 2 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 6 5 1 0 0 0 0 9 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094006 > ALDRICH > 543748 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 4 13 2 0 0 0 0 5 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 3 0 0 0 0 G 14 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 -0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076357 > ALDRICH > 550302 > - > - > - > - > 16267169 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 2.4443 -6.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -7.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 -7.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -7.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -6.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 -6.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 -7.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -7.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -6.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 -6.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -7.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -7.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 -5.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -6.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 -6.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4381 -6.1881 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.1501 -6.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4381 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1501 -4.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1501 -7.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4792 -5.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -5.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006855 > ALDRICH > 188611 > - > - > - > - > 16267169 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -1.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 -1.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 -1.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 0.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 1.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 11 1 0 11 9 1 0 8 1 1 0 8 9 2 0 4 10 1 0 11 12 2 0 13 14 1 0 14 15 1 0 14 16 2 0 8 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037563 > ALDRICH > 335665 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 1 11 1 0 0 0 6 11 2 0 0 0 12 13 1 0 0 0 8 12 1 0 0 0 14 15 1 0 0 0 9 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 14 M SMT 1 ^OCH3 M SBV 1 14 -6.0682 3.1525 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 16 M SMT 2 ^OCH3 M SBV 2 16 -6.0682 2.3275 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006871 > ALDRICH > 254886 > - > - > - > - > 16267169 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 2 0 2 12 1 0 1 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006874 > FLUKA > 02330 > - > - > - > - > 16267169 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 4.8675 -6.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -7.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -7.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -7.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -6.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -7.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7254 -7.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7254 -6.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7254 -4.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4374 -7.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -7.8563 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4381 -7.4480 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1527 -8.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 8 15 2 0 0 0 0 2 16 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004992 > ALDRICH > 130184 > - > - > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 2 0 6 8 1 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 9 13 1 0 11 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016966 > ALDRICH > 543594 > - > - > - > - > 16267169 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.7125 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 6 2 0 0 0 0 12 4 1 0 0 0 0 13 1 1 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 5 3 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01472300 > ALDRICH > 578339 > - > - > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 5 7 1 0 6 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 1 1 0 10 13 2 0 12 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016972 > ALDRICH > 630748 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 10 5 1 0 10 9 2 0 8 11 2 0 2 12 1 0 12 13 1 0 10 14 1 0 14 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006869 > ALDRICH > 235202 > - > - > - > - > 16267169 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 2 0 12 9 1 0 13 12 1 0 14 13 1 0 15 14 1 0 12 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016964 > ALDRICH > 390801 > - > - > - > - > 16267169 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8562 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.4438 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 2 0 10 12 1 0 3 13 1 0 1 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 16 18 1 0 19 2 1 0 20 19 1 0 21 20 1 0 20 22 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011488 > ALDRICH > 173584 > - > - > - > - > 16267169 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 2 0 5 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016965 > ALDRICH > 411183 > - > - > - > - > 16267169 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 6 2 0 0 0 0 12 9 1 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 12 8 2 0 0 0 0 2 7 2 0 0 0 0 19 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02058070 > ALDRICH > 576441 > - > - > - > - > 16267169 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 2 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 3 1 0 9 11 1 0 5 12 2 0 1 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024080 > ALDRICH > 576468 > - > - > - > - > 16267169 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 1 11 1 0 6 11 2 0 5 12 1 0 8 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239399 > ALDRICH > 417343 > - > - > - > - > 16267169 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 2 0 2 12 1 0 12 13 1 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006877 > ALDRICH > 195642 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 5 7 1 0 6 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 1 1 0 10 13 2 0 8 14 1 0 8 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270162 > ALDRICH > 630756 > - > - > - > - > 16267169 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 8 15 2 0 6 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010828 > ALDRICH > 300233 > - > - > - > - > 16267169 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -1.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -1.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 8 12 2 0 2 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006866 > ALDRICH > M1381 > FLUKA > 69580 > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 6 11 1 0 0 0 0 4 12 2 0 0 0 0 9 13 1 0 0 0 0 5 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 3 0 0 0 0 G 14 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 -0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674007 > ALDRICH > 438596 > - > - > - > - > 16267169 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 6 1 0 8 11 2 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024073 > ALDRICH > 579572 > - > - > - > - > 16267169 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 0.7125 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 1 2 0 0 0 0 10 3 1 0 0 0 0 11 7 2 0 0 0 0 12 2 1 0 0 0 0 13 8 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 5 6 2 0 0 0 0 19 18 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093144 > ALDRICH > 578312 > - > - > - > - > 16267169 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 0.7125 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 7 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 1 1 0 0 0 0 11 9 1 0 0 0 0 12 7 2 0 0 0 0 13 4 1 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 16 1 0 0 0 0 18 15 2 0 0 0 0 19 18 1 0 0 0 0 5 3 1 0 0 0 0 8 11 2 0 0 0 0 19 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01078551 > ALDRICH > 578320 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.8401 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 2 0 0 0 0 10 9 2 0 0 0 0 9 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 3 0 0 0 0 G 14 9 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 -0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076359 > ALDRICH > 550310 > - > - > - > - > 16267169 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.0680 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 2 0 6 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010854 > ALDRICH > 298557 > - > - > - > - > 16267169 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.0029 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 2.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 1.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683797 > ALDRICH > 550353 > - > - > - > - > 16267169 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.0029 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 2.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683799 > ALDRICH > 550345 > - > - > - > - > 16267169 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.0029 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 2.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683800 > ALDRICH > 550361 > - > - > - > - > 16267169 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 5.7760 -6.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -7.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 -7.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 -7.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 -6.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 -5.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -5.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -6.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -7.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -7.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 -4.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9277 -7.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9235 -5.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 -6.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3524 -5.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3524 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 -4.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9235 -4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -7.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 -7.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 6 11 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 19 1 0 0 0 0 1 2 2 0 0 0 0 19 20 1 0 0 0 0 G 19 9 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 20 M SMT 1 OCH3 M SBV 1 20 0.7200 0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02113845 > ALDRICH > 576433 > - > - > - > - > 16267169 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4255 0.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 0.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -1.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 1.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 6 1 0 8 11 2 0 9 12 1 0 12 13 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -4.6998 4.6166 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00115699 > ALDRICH > 579696 > - > - > - > - > 16267169 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 0.7125 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 2 2 0 0 0 0 10 1 1 0 0 0 0 11 12 1 0 0 0 0 12 8 2 0 0 0 0 13 3 1 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 16 1 0 0 0 0 18 15 2 0 0 0 0 19 18 1 0 0 0 0 2 4 1 0 0 0 0 19 17 2 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039956 > ALDRICH > 576417 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.0062 0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 -0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 0.7396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 5 11 1 0 11 12 1 0 4 13 2 0 12 14 2 0 12 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075556 > ALDRICH > 370401 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.5779 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 -2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -2.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 2.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 0.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 2.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00179896 > ALDRICH > 550337 > - > - > - > - > 16267169 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 2 0 5 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017490 > ALDRICH > 642673 > - > - > - > - > 16267169 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 0.4167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 2 2 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 4 6 1 0 0 0 0 13 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00488331 > ALDRICH > 579920 > - > - > - > - > 16267169 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -2.1887 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -0.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 -0.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 8 11 2 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 6 14 1 0 0 0 2 15 1 0 0 0 12 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 12 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 21 22 23 M SMT 1 • xH2O M END > (C) 2009 SIGMA-ALDRICH CO. > A_____576425 > ALDRICH > 576425 > - > - > - > - > 16267169 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 5.2600 -7.9832 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7583 -8.4500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5708 -8.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -7.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -6.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -5.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -5.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -5.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -6.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1159 -7.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -7.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -4.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 5 1 0 0 0 0 7 14 2 0 0 0 0 12 15 1 0 0 0 0 9 16 1 0 0 0 0 1 13 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051824 > ALDRICH > 640646 > - > - > - > - > 16267169 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 2 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00630040 > ALDRICH > 642665 > - > - > - > - > 16267169 $$$$