12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0718 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -0.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -1.2373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 1 11 1 0 0 0 7 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______75751 > FLUKA > 75751 > - > - > - > - > 16274349 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006898 > ALDRICH > 282162 > FLUKA > 58750 > - > - > 16274349 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006898 > ALDRICH > I28208 > FLUKA > 58750 > - > - > 16274349 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.2021 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 0.0094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 2 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 5 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 -7.0034 5.2153 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 14 M SMT 2 ^OCH3 M SBV 2 14 -7.3594 4.5987 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012744 > ALDRICH > 291919 > FLUKA > 38818 > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04973299 > FLUKA > 92653 > - > - > - > - > 16274349 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006693 > FLUKA > 87350 > - > - > - > - > 16274349 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -0.6402 -0.0402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 0.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 2.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 -2.0570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -2.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 2.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -2.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 2 5 1 0 1 6 2 0 1 7 2 0 8 13 1 0 2 9 1 0 10 18 2 0 4 11 1 0 5 12 1 0 9 13 1 0 3 14 2 0 11 15 2 0 4 16 2 0 14 17 1 0 16 18 1 0 17 19 2 0 12 20 1 0 8 12 1 0 11 19 1 0 10 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00132900 > SIGMA > I6266 > - > - > - > - > 16274349 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 8.5708 -6.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3958 -6.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -6.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -7.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -7.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -7.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -6.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 -7.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -7.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -6.3255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6692 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 -5.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 -5.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8076 -6.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012743 > ALDRICH > 214930 > - > - > - > - > 16274349 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006896 > ALDRICH > T13005 > FLUKA > 87430 > - > - > 16274349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 7 12 2 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03425940 > ALDRICH > 562459 > - > - > - > - > 16274349 $$$$ 24 24 0 0 0 0 0 0 0 0 1 V2000 4.8833 -6.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.8833 -5.2667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8833 -6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -7.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -6.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -6.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -3.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 -8.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -4.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1833 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 -7.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -5.0167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -5.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -6.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -6.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 1 0 0 0 0 9 2 1 0 0 0 0 10 18 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 3 2 0 0 0 0 15 11 2 0 0 0 0 16 4 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 12 1 0 0 0 0 12 8 1 0 0 0 0 19 11 1 0 0 0 0 15 10 1 0 0 0 0 21 22 1 0 0 0 0 2 1 1 0 0 0 0 23 24 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00132899 > SIGMA > I6391 > - > - > - > - > 16274349 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.6981 -3.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -3.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -3.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -1.9064 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -3.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -3.4043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -4.3022 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7355 -4.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -4.6012 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 4 1 0 0 0 0 6 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 6 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 0.0000 0.6000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02091227 > ALDRICH > 675148 > - > - > - > - > 16274349 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.1444 -3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 -5.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 -4.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 -4.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 -5.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -4.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 -4.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -5.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -5.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -2.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -2.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 5 2 2 0 0 0 0 7 11 1 0 0 0 0 1 6 2 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03412483 > ALDRICH > 675180 > - > - > - > - > 16274349 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 7 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006901 > ALDRICH > 150134 > FLUKA > 58752 > - > - > 16274349 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -2.1960 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -2.7891 2.6454 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075136 > ALDRICH > 338532 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 6 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006906 > ALDRICH > H33207 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 7 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006899 > ALDRICH > 152102 > FLUKA > 55435 > - > - > 16274349 $$$$ 18 20 0 0 0 1 V2000 0.1931 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 1.4483 0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0.1931 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0655 0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 1.4483 -1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 2.7069 1.0793 0.0000 N 0 0 0 0 0 0 0 0 0 1.4483 3.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0655 3.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3241 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0.2138 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 2.6862 -1.7828 0.0000 O 0 0 0 0 0 0 0 0 0 2.7069 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3241 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0448 -1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0.2138 -3.1931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2586 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9586 -3.9276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2138 -3.2793 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 2 0 0 0 8 13 2 0 0 0 10 14 2 0 0 0 10 15 1 0 0 0 14 16 1 0 0 0 15 17 2 0 0 0 16 18 2 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 17 18 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134167 > ALDRICH > 357960 > - > - > - > - > 16274349 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 2 0 7 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010399 > ALDRICH > 282219 > - > - > - > - > 16274349 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 9 11 1 0 0 0 7 12 1 0 0 0 1 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09258639 > ALDRICH > 681768 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7850 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075524 > ALDRICH > 368954 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 7 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024134 > ALDRICH > 156744 > - > - > - > - > 16274349 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 7 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00034750 > ALDRICH > 368830 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 11 2 0 0 0 0 9 7 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 2 6 1 0 0 0 0 10 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02684185 > ALDRICH > 596825 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 10 3 1 0 0 0 0 11 4 2 0 0 0 0 2 6 2 0 0 0 0 11 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01646405 > ALDRICH > 594261 > - > - > - > - > 16274349 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 3.2864 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -2.7167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1442 -2.3042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1442 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -3.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -3.9499 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1418 -4.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8537 -3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9386 -4.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 -3.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 -2.6251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9438 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -3.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 -2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 -1.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 8 21 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 16 21 1 0 0 0 0 G 21 8 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 11 M SMT 1 Boc M SBV 1 11 -0.8100 0.3200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08276797 > ALDRICH > 658723 > - > - > - > - > 16274349 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 2.2216 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 -0.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -1.2302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 0.5698 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 0.5698 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09907620 > ALDRICH > 691852 > - > - > - > - > 16274349 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.4250 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.6458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 9 2 0 0 0 0 12 10 2 0 0 0 0 3 4 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03425941 > ALDRICH > 562467 > - > - > - > - > 16274349 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.3112 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -3.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -3.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -3.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -3.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 -3.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -4.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -1.4521 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09261047 > ALDRICH > 675954 > - > - > - > - > 16274349 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.4250 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 3 2 0 0 0 0 10 4 2 0 0 0 0 11 10 1 0 0 0 0 12 9 1 0 0 0 0 4 3 1 0 0 0 0 12 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01861859 > ALDRICH > 156736 > - > - > - > - > 16274349 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.8092 -5.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -6.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -6.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -6.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -5.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -5.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -6.9097 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6671 -6.4972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -5.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -5.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -7.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -6.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -5.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -6.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -6.1833 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012741 > ALDRICH > 244201 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 7 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006902 > ALDRICH > 264938 > - > - > - > - > 16274349 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012096 > ALDRICH > 262595 > - > - > - > - > 16274349 $$$$ 12 13 0 0 0 1 V2000 0.5700 0.1800 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0100 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5900 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5900 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0100 1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0.5700 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0100 -0.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.0100 1.8300 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.1700 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1700 1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 11 9 2 0 0 0 12 10 2 0 0 0 4 5 2 0 0 0 12 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD05664199 > ALDRICH > 160253 > - > - > - > - > 16274349 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.5419 -6.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 -7.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -7.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -6.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -5.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 -7.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -7.0930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -6.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 -5.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -5.0320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9725 -4.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 -4.6180 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 6 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 6 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 10 M SDI 1 4 5.4600 -5.3000 5.0500 -5.3000 M SMT 1 NO2 M SBV 1 10 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006905 > ALDRICH > 130222 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.0485 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 -6.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -7.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 -6.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -5.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -7.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -6.6772 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9064 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -5.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -7.0875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 M CHG 2 8 1 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006903 > ALDRICH > 192694 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 1.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -0.0741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 1.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -1.3817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 7 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024137 > ALDRICH > 178594 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006904 > ALDRICH > B70202 > - > - > - > - > 16274349 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.3737 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 6 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134089 > ALDRICH > 246123 > - > - > - > - > 16274349 $$$$ 30 31 0 0 0 0 0 0 0 0 1 V2000 4.9875 -6.0750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9875 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -7.2917 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.1292 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -7.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -6.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 -6.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5625 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -6.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -6.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 16 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 4 2 0 0 0 0 11 10 1 0 0 0 0 12 7 2 0 0 0 0 13 12 1 0 0 0 0 14 1 1 0 0 0 0 15 8 2 0 0 0 0 16 14 1 0 0 0 0 17 9 1 0 0 0 0 19 17 2 0 0 0 0 20 8 1 0 0 0 0 21 11 1 0 0 0 0 22 13 1 0 0 0 0 23 15 1 0 0 0 0 25 20 1 0 0 0 0 26 21 1 0 0 0 0 27 22 1 0 0 0 0 28 23 1 0 0 0 0 29 24 1 0 0 0 0 30 24 1 0 0 0 0 4 7 1 0 0 0 0 6 9 2 0 0 0 0 13 11 2 0 0 0 0 15 19 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150276 > ALDRICH > 361615 > - > - > - > - > 16274349 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.4999 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 10 1 0 10 9 2 0 9 5 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075138 > ALDRICH > 338559 > - > - > - > - > 16274349 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012168 > ALDRICH > 301981 > - > - > - > - > 16274349 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3542 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 0.1833 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 5 2 0 0 0 0 8 1 1 0 0 0 0 9 3 2 0 0 0 0 10 6 2 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 6 3 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 1 1 4 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151842 > ALDRICH > 412872 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 6 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006907 > ALDRICH > 136107 > - > - > - > - > 16274349 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024139 > ALDRICH > 129895 > - > - > - > - > 16274349 $$$$ 12 13 0 0 0 1 V2000 -0.2069 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2069 1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 1.0414 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4586 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 1.0414 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4586 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 2.2931 -0.1207 0.0000 N 0 0 0 0 0 0 0 0 0 1.0414 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7069 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 2.2931 1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7069 1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 1.0414 -3.6759 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 8 12 3 0 0 0 7 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134166 > ALDRICH > 357952 > - > - > - > - > 16274349 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 6.6792 -5.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -3.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -4.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -5.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -5.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 8 1 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 11 5 2 0 0 0 0 12 8 2 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 10 1 0 0 0 0 16 10 1 0 0 0 0 4 5 1 0 0 0 0 13 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00167216 > ALDRICH > 338540 > - > - > - > - > 16274349 $$$$