30 29 0 0 0 0 0 0 0 0 1 V2000 3.9254 -4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -4.5563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 -4.2562 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 -4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -4.2562 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9082 -4.2562 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.4825 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0003 -4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5181 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 -4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0715 -4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5893 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1071 -4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6249 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1428 -4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6606 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1784 -4.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6962 -4.5563 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2140 -4.8552 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 14 1 1 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 17 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 2 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 2 0 0 0 0 M CHG 4 15 1 16 -1 29 1 30 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____701300 > ALDRICH > 701300 > - > - > - > - > 16252617 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8780 1.1756 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008559 > FLUKA > 88470 > - > - > - > - > 16252617 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008658 > ALDRICH > A35801 > FLUKA > 32660 > - > - > 16252617 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008561 > ALDRICH > 320412 > FLUKA > 40221 > SIGMA > D8501 > 16252617 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008561 > ALDRICH > 471569 > FLUKA > 40221 > SIGMA > D8501 > 16252617 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008561 > ALDRICH > 528013 > FLUKA > 40221 > SIGMA > D8501 > 16252617 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.8469 0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.4852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009268 > ALDRICH > 525766 > FLUKA > 04490 > - > - > 16252617 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009270 > ALDRICH > 107247 > FLUKA > 32530 > - > - > 16252617 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6508 -0.3728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 0.3727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009266 > ALDRICH > E26223 > - > - > - > - > 16252617 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 3 9 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009331 > ALDRICH > B94004 > - > - > - > - > 16252617 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 1 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 1 2 0 0 0 4 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 4 1 0 0 0 9 15 1 0 0 0 14 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007703 > FLUKA > 43767 > - > - > - > - > 16252617 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002906 > FLUKA > 43766 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 1 8 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 -0.0000 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007793 > ALDRICH > 144886 > - > - > - > - > 16252617 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009467 > ALDRICH > B93989 > - > - > - > - > 16252617 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.3714 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -1.2479 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 4.3153 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 -1.2479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -1.2479 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 6.2984 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039797 > ALDRICH > 15264 > - > - > - > - > 16252617 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.7853 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 0.0138 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 0.0268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 -0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008838 > ALDRICH > 247545 > FLUKA > 34690 > - > - > 16252617 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 2.5455 -4.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 -5.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 -4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -5.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -4.7713 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -5.1862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -5.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 -4.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -6.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -3.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 -3.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -6.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 -3.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -6.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -3.9560 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2576 -3.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -3.5421 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1378 -6.0001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8623 -6.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 -6.4196 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 11 13 1 0 0 0 0 7 12 2 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 9 14 2 0 0 0 0 8 11 2 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 G 15 1 NO2 G 18 2 NO2 M CHG 4 15 1 17 -1 18 1 20 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 15 16 17 M SBL 1 1 11 M SDI 1 4 2.7400 -4.2200 2.3300 -4.2200 M SMT 1 NO2 M SBV 1 11 0.0000 -0.8200 M SAL 2 3 18 19 20 M SBL 2 1 12 M SDI 2 4 5.9200 -5.7200 6.3300 -5.7200 M SMT 2 NO2 M SBV 2 12 -0.0100 0.8300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007130 > ALDRICH > 215228 > FLUKA > 15121 > - > - > 16252617 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 0.4867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 0.4867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008564 > ALDRICH > 226335 > FLUKA > 47653 > - > - > 16252617 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014825 > ALDRICH > 632929 > FLUKA > 69325 > - > - > 16252617 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.1792 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 0.6166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.2055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 2 3 M SBL 1 1 1 M SMT 1 SCH3 M SBV 1 1 -3.8893 3.6846 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SBL 2 1 3 M SMT 2 SCH3 M SBV 2 3 -3.8868 2.8624 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 6 7 M SBL 3 1 5 M SMT 3 ^SCH3 M SBV 3 5 -4.9573 3.0680 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009851 > ALDRICH > 255068 > FLUKA > 93375 > - > - > 16252617 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 6 14 1 0 0 0 1 15 1 0 0 0 3 16 1 0 0 0 13 17 1 0 0 0 12 18 1 0 0 0 10 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055727 > ALDRICH > T9881 > RIEDEL > 46083 > - > - > 16252617 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -4.9328 2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009566 > ALDRICH > O7007 > - > - > - > - > 16252617 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 CH3SCH3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008562 > FLUKA > 41624 > - > - > - > - > 16252617 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3694 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -2.5857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 3.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -3.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008761 > ALDRICH > 225002 > - > - > - > - > 16252617 $$$$ 4 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.5834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042751 > ALDRICH > 92458 > - > - > - > - > 16252617 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008894 > ALDRICH > I22005 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.1312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 -5.7308 5.4209 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000066 > ALDRICH > 260851 > - > - > - > - > 16252617 $$$$ 4 4 0 0 0 0 0 0 0 0 1 V2000 -0.7685 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.5628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 2 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005160 > ALDRICH > P53209 > FLUKA > 82330 > - > - > 16252617 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.2292 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -2.7622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7572 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2666 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 2 1 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009468 > ALDRICH > 34840 > - > - > - > - > 16252617 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.2292 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -2.7622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7572 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2666 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 2 1 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009468 > ALDRICH > 51491 > - > - > - > - > 16252617 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 0.4925 -0.8232 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 -0.8232 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 0.4114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 5 10 1 0 0 0 3 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 11 16 1 0 0 0 4 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 17 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 5 6 7 8 9 10 M SBL 1 1 4 M SMT 1 ^Ph M SBV 1 4 -4.1714 5.2096 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 11 12 13 14 15 16 M SBL 2 1 11 M SMT 2 Ph M SBV 2 11 -3.4569 5.2096 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 17 18 19 20 21 22 M SBL 3 1 18 M SMT 3 Ph M SBV 3 18 -3.4567 5.2089 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010396 > ALDRICH > 278076 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.7810 -7.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -7.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -6.4188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -7.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -8.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -8.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -8.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -7.2154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 -7.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 G 8 1 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 2.3500 -7.5200 2.1400 -7.1700 M SMT 1 SCH3 M SBV 1 7 -0.7000 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007708 > ALDRICH > M54201 > - > - > - > - > 16252617 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0001 -0.8093 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 0.8093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 0.8093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 14 1 0 5 12 1 0 4 6 1 0 5 7 1 0 2 8 2 0 2 9 1 0 3 10 2 0 3 11 1 0 11 12 2 0 8 13 1 0 9 14 2 0 10 15 1 0 5 15 2 0 4 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025342 > ALDRICH > 436372 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007889 > ALDRICH > M54503 > - > - > - > - > 16252617 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.4423 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8566 2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 1.0313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5686 -1.8534 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5686 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.2645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 5 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 16 M SMT 1 NO2 M SBV 1 16 -7.3329 5.8681 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 18 19 20 M SBL 2 1 19 M SMT 2 ^NO2 M SBV 2 19 -8.7569 4.6349 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003573 > ALDRICH > N21022 > - > - > - > - > 16252617 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0167 0.4167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 12 2 0 0 0 0 14 13 1 0 0 0 0 11 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00190139 > FLUKA > 07955 > - > - > - > - > 16252617 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4215 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 1 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004784 > ALDRICH > 252735 > - > - > - > - > 16252617 $$$$ 3 3 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005159 > ALDRICH > 128252 > FLUKA > 03910 > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.6853 1.5305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009646 > ALDRICH > 226475 > FLUKA > 79290 > - > - > 16252617 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0680 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 0.2656 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 0.9777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.1455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -0.4464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 1 9 1 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -10.4678 13.7794 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191786 > ALDRICH > 396338 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000921 > ALDRICH > 216631 > - > - > - > - > 16252617 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4215 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 1 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004784 > ALDRICH > 33820 > - > - > - > - > 16252617 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.5365 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 ^SCH3 M SBV 1 3 -5.1573 5.8950 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002908 > ALDRICH > 226424 > FLUKA > 54400 > - > - > 16252617 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1455 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.4887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 -0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 0.4886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 -0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 -2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 -0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 -0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004783 > ALDRICH > B21805 > - > - > - > - > 16252617 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.2292 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -2.7622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7572 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2666 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 2 1 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009468 > ALDRICH > B101796 > - > - > - > - > 16252617 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009378 > ALDRICH > 149225 > FLUKA > 43550 > - > - > 16252617 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.8469 0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.4852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009268 > ALDRICH > 238317 > FLUKA > 04490 > - > - > 16252617 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009379 > ALDRICH > P54280 > FLUKA > 43590 > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.6853 1.5305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009265 > ALDRICH > 284521 > FLUKA > 04720 > - > - > 16252617 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.3549 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 0.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 -0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000978 > ALDRICH > 242632 > FLUKA > 23050 > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3395 0.4011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 1 4 1 0 4 5 1 0 2 6 2 0 2 7 1 0 7 8 2 0 6 9 1 0 8 10 1 0 9 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002905 > ALDRICH > 232777 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013691 > ALDRICH > 417602 > - > - > - > - > 16252617 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003066 > ALDRICH > B29202 > - > - > - > - > 16252617 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1409 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.6195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 15 M SMT 1 NO2 M SBV 1 15 -6.3703 6.0923 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00100508 > ALDRICH > 468991 > - > - > - > - > 16252617 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.4994 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4994 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 11 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 15 M SMT 1 NO2 M SBV 1 15 -6.0144 5.4749 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024700 > ALDRICH > 185981 > - > - > - > - > 16252617 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.2292 -3.0563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7385 -2.7622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 -3.0563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7572 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2666 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 -2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -3.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 -3.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009332 > ALDRICH > 124311 > - > - > - > - > 16252617 $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 3.9210 -2.8288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 -2.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -2.5288 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 -2.8288 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 -2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0387 -2.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 -2.5288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -3.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -3.2271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -3.7896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 -3.7896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012905 > FLUKA > 30050 > SIGMA > C8707 > - > - > 16252617 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003067 > ALDRICH > 47655 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.6345 -3.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 -3.2146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1396 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -2.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -2.9240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6514 -3.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 G 8 5 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 SCH3 M SBV 1 7 -0.5000 -0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209603 > ALDRICH > 425206 > - > - > - > - > 16252617 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.2485 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 SCH3 M SBV 1 3 -4.1851 3.3593 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008657 > ALDRICH > A34201 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 3.9512 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 -2.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 -2.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2412 -2.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026051 > ALDRICH > 454117 > - > - > - > - > 16252617 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -3.6996 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009528 > ALDRICH > H14601 > - > - > - > - > 16252617 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.1999 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 -0.6209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -1.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 -0.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 0.4032 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 8 7 1 0 9 1 1 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 11 16 1 0 16 17 1 0 18 19 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075350 > ALDRICH > 346322 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 8 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000102 > ALDRICH > 196525 > - > - > - > - > 16252617 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 0.6985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.6985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5162 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5162 0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002911 > ALDRICH > 235334 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 -4.9439 6.4883 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040829 > ALDRICH > 467693 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.8925 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 0.7201 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.7215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^SCH3 M SBV 1 9 -9.7293 2.6558 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05865196 > ALDRICH > 634816 > - > - > - > - > 16252617 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 1 1 0 0 0 10 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 11 16 1 0 0 0 16 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075349 > ALDRICH > 346314 > - > - > - > - > 16252617 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.3208 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -2.4819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -3.5139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -2.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -2.9979 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4250 -3.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -2.4819 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 G 7 1 NO2 M CHG 2 7 1 9 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 6 M SMT 1 NO2 M SBV 1 6 0.6000 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040994 > ALDRICH > 417459 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 ^SCH3 M SBV 1 8 -5.1807 3.9531 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008560 > ALDRICH > 275956 > - > - > - > - > 16252617 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.6498 0.3743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -0.3744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 -1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003065 > ALDRICH > 169021 > FLUKA > 42960 > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.5365 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -1.5437 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.5437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 -5.5528 5.8319 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041395 > ALDRICH > 549053 > - > - > - > - > 16252617 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.5635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.5635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.5635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075301 > ALDRICH > 344583 > - > - > - > - > 16252617 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 1 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 1 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 3 1 0 0 0 9 14 1 0 0 0 8 15 1 0 0 0 7 16 1 0 0 0 6 17 1 0 0 0 5 18 1 0 0 0 12 19 1 0 0 0 11 20 1 0 0 0 10 21 1 0 0 0 4 22 1 0 0 0 13 23 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000293 > ALDRICH > 248002 > - > - > - > - > 16252617 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.4265 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040926 > ALDRICH > 470074 > - > - > - > - > 16252617 $$$$ 7 8 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005163 > ALDRICH > C102601 > - > - > - > - > 16252617 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -0.6498 1.2480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 1.9968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 3.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 1.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -0.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 1.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -3.3826 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012586 > ALDRICH > 219460 > - > - > - > - > 16252617 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4994 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 1 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 1 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 3 1 0 0 0 11 14 1 0 0 0 7 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 16 M SMT 1 ^NO2 M SBV 1 16 -8.0314 5.4320 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007881 > ALDRICH > A69188 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7491 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -1.6490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 -1.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014957 > FLUKA > 06060 > - > - > - > - > 16252617 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.2395 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 0.4880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -0.4824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013400 > ALDRICH > 322539 > - > - > - > - > 16252617 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.4265 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 8 9 10 11 12 M SBL 1 1 8 M SMT 1 ^SCF3 M SBV 1 8 -7.1058 4.4824 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036035 > ALDRICH > 470082 > - > - > - > - > 16252617 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008656 > ALDRICH > 317691 > FLUKA > 32621 > - > - > 16252617 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 7 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012065 > ALDRICH > 265039 > - > - > - > - > 16252617 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -1.1704 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 0.6187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 0.6187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4584 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8849 1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1729 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 1 2 0 5 8 1 0 10 9 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 13 16 1 0 2 10 1 0 7 17 1 0 17 18 2 0 17 19 1 0 11 20 1 0 20 21 2 0 20 22 1 0 M CHG 4 17 1 19 -1 20 1 22 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 18 M SMT 1 NO2 M SBV 1 18 -0.7120 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 20 21 22 M SBL 2 1 21 M SMT 2 NO2 M SBV 2 21 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00087053 > ALDRICH > 387428 > - > - > - > - > 16252617 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 1 2 3 4 5 6 7 8 9 M SMT 1 HOCH2CH2CH2SCH2CH2CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002954 > ALDRICH > 205346 > - > - > - > - > 16252617 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002910 > ALDRICH > 166782 > FLUKA > 88560 > - > - > 16252617 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 1 2 3 4 5 6 M SMT 1 CH3SCH2CH2CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036560 > ALDRICH > 318396 > - > - > - > - > 16252617 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.8414 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009684 > ALDRICH > 227242 > - > - > - > - > 16252617 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3548 -0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.6745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 0.9755 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.1476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -0.4485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 7 8 9 10 11 M SBL 1 1 7 M SMT 1 SCF3 M SBV 1 7 -4.7536 6.0370 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040839 > ALDRICH > 511196 > - > - > - > - > 16252617 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 ^SCH3 M SBV 1 10 -6.3716 4.7624 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039835 > ALDRICH > 396583 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.8925 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.5437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 0.9271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 1.5437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 SCH3 M SBV 1 9 -4.7242 6.3905 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00870149 > ALDRICH > 549266 > - > - > - > - > 16252617 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.7874 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4994 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 8 4 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 1 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -3.8170 5.4921 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192355 > ALDRICH > 415677 > - > - > - > - > 16252617 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.5305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003064 > ALDRICH > P35316 > FLUKA > 43320 > - > - > 16252617 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 10 1 0 0 0 8 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026522 > ALDRICH > 554952 > - > - > - > - > 16252617 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 -7.3992 4.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5771 4.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1660 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3992 -4.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008975 > ALDRICH > D222801 > - > - > - > - > 16252617 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 12 15 1 0 0 0 5 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008547 > ALDRICH > T39802 > - > - > - > - > 16252617 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 4.2509 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 -2.9542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3293 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3686 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 -3.5495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 -3.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 4 8 1 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 G 8 4 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 6 M SMT 1 SCH3 M SBV 1 6 0.0000 0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010674 > ALDRICH > 303747 > - > - > - > - > 16252617 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 5 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 ^SCH3 M SBV 1 12 -7.9320 5.3639 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094661 > ALDRICH > 549320 > - > - > - > - > 16252617 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -0.5760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191774 > ALDRICH > 408174 > - > - > - > - > 16252617 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 0.1105 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 2 2 0 0 0 4 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 4 1 0 0 0 3 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 3 1 0 0 0 21 5 1 0 0 0 22 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863669 > ALDRICH > 511242 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -5.5245 6.1273 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008496 > ALDRICH > 294071 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.5365 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.7201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 ^SCH3 M SBV 1 7 -6.8504 4.8487 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 9 10 M SBL 2 1 9 M SMT 2 OCH3 M SBV 2 9 -5.7824 5.8763 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010587 > ALDRICH > 258709 > - > - > - > - > 16252617 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6949 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 0.5740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -0.5740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000979 > ALDRICH > 242640 > - > - > - > - > 16252617 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.5688 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 0.7019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002973 > ALDRICH > 319694 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000922 > ALDRICH > 136344 > - > - > - > - > 16252617 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.9071 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 1 2 0 7 8 1 0 10 9 2 0 11 10 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094663 > ALDRICH > 549312 > - > - > - > - > 16252617 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.7783 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 0.3303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008840 > ALDRICH > 294012 > - > - > - > - > 16252617 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.4793 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008895 > ALDRICH > I26809 > - > - > - > - > 16252617 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.2017 1.5305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8417 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8417 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.5305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012310 > ALDRICH > 307157 > - > - > - > - > 16252617 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.7157 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.6159 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5686 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -1.0270 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8566 0.2048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8566 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.2062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 11 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 4 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 16 M SMT 1 NO2 M SBV 1 16 -6.6209 4.6349 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 18 19 20 M SBL 2 1 19 M SMT 2 ^NO2 M SBV 2 19 -8.0449 5.8681 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007246 > ALDRICH > N21006 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 -5.5025 6.1445 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013643 > ALDRICH > 549045 > - > - > - > - > 16252617 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 1.4423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.4423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 12 15 1 0 0 0 5 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013642 > ALDRICH > 557161 > - > - > - > - > 16252617 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.9755 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.1476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 0.4485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 9 5 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00236342 > ALDRICH > 555525 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.3388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 SCH3 M SBV 1 9 -3.1490 2.8377 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009706 > ALDRICH > 230685 > - > - > - > - > 16252617 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.9453 0.3916 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9453 1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -0.3294 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9841 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 -1.8667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010868 > ALDRICH > 557471 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.1333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -3.2656 3.5832 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 9 10 M SBL 2 1 9 M SMT 2 SCH3 M SBV 2 9 -3.6216 3.7888 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00792424 > ALDRICH > 557528 > - > - > - > - > 16252617 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7834 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -0.2048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014826 > ALDRICH > 638501 > - > - > - > - > 16252617 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.5622 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.1483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6738 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 9 10 11 12 13 M SBL 1 1 9 M SMT 1 ^SCF3 M SBV 1 9 -7.0259 6.2499 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129189 > ALDRICH > 555444 > - > - > - > - > 16252617 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.9733 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 8 9 10 11 12 M SBL 1 1 8 M SMT 1 SCF3 M SBV 1 8 -5.8598 6.4660 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040840 > ALDRICH > 555495 > - > - > - > - > 16252617 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.2659 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.2659 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 9 1 0 0 0 12 16 1 0 0 0 6 17 1 0 0 0 14 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862261 > ALDRICH > 541826 > - > - > - > - > 16252617 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 1 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 1 2 0 3 19 2 0 6 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00513572 > ALDRICH > 554324 > - > - > - > - > 16252617 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 2 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 1 2 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 4 1 0 0 0 1 14 1 0 0 0 5 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094662 > ALDRICH > 549290 > - > - > - > - > 16252617 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.4969 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 8 2 0 12 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008563 > ALDRICH > 100781 > - > - > - > - > 16252617 $$$$ 54 60 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 4.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 4.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 4.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -3.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -2.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -4.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -4.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -4.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 6 10 1 0 0 0 5 11 1 0 0 0 4 12 1 0 0 0 7 13 1 0 0 0 8 14 1 0 0 0 9 15 1 0 0 0 10 16 1 0 0 0 11 17 1 0 0 0 12 18 1 0 0 0 19 13 1 0 0 0 20 14 1 0 0 0 21 15 1 0 0 0 22 16 1 0 0 0 23 17 1 0 0 0 24 18 1 0 0 0 19 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 19 2 0 0 0 20 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 20 1 0 0 0 21 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 39 21 2 0 0 0 22 40 2 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 44 22 1 0 0 0 23 45 1 0 0 0 45 46 2 0 0 0 46 47 1 0 0 0 47 48 2 0 0 0 48 49 1 0 0 0 49 23 2 0 0 0 24 50 2 0 0 0 50 51 1 0 0 0 51 52 2 0 0 0 52 53 1 0 0 0 53 54 2 0 0 0 54 24 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082573 > ALDRICH > 368768 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 -5.8585 6.1445 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040124 > ALDRICH > 558001 > - > - > - > - > 16252617 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.6813 -5.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 -5.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -6.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 -6.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 -5.2937 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 -6.0058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 -5.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 3 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 G 9 3 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 0.8200 0.0000 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270118 > ALDRICH > 560480 > - > - > - > - > 16252617 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 3.5304 -5.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 -6.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -5.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 -5.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 -6.7763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -6.3653 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0953 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0953 -7.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 -8.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5242 -7.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5242 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 -6.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -5.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 -8.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9486 -7.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 1 15 1 0 0 0 0 1 2 2 0 0 0 0 12 16 1 0 0 0 0 2 3 1 0 0 0 0 15 17 1 0 0 0 0 3 4 2 0 0 0 0 16 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041358 > ALDRICH > 641367 > - > - > - > - > 16252617 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.2583 -3.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -3.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -3.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015073 > ALDRICH > 641480 > - > - > - > - > 16252617 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.4423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.4423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 1.4423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 1.4423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 1 10 1 0 0 0 5 11 1 0 0 0 4 12 1 0 0 0 9 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 9 1 0 0 0 17 18 1 0 0 0 15 19 1 0 0 0 14 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000551 > ALDRICH > 200026 > - > - > - > - > 16252617 $$$$ 54 60 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 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8264 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 -0.4111 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 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 4.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -4.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 6 10 1 0 0 0 5 11 1 0 0 0 4 12 1 0 0 0 7 13 1 0 0 0 8 14 1 0 0 0 9 15 1 0 0 0 10 16 1 0 0 0 11 17 1 0 0 0 12 18 1 0 0 0 13 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 13 1 0 0 0 14 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 14 2 0 0 0 15 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 15 1 0 0 0 16 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 38 16 2 0 0 0 17 39 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 41 42 1 0 0 0 42 43 2 0 0 0 43 17 1 0 0 0 18 44 1 0 0 0 44 45 2 0 0 0 45 46 1 0 0 0 46 47 2 0 0 0 47 48 1 0 0 0 48 18 2 0 0 0 46 49 1 0 0 0 21 50 1 0 0 0 26 51 1 0 0 0 31 52 1 0 0 0 36 53 1 0 0 0 41 54 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00628938 > ALDRICH > 495948 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 -5.2999 6.4883 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093762 > ALDRICH > 557994 > - > - > - > - > 16252617 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 -2.4883 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.1949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 0.2005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 -1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 8 2 0 4 11 2 0 5 15 1 0 5 6 1 0 1 7 1 0 8 16 1 0 2 9 2 0 4 10 1 0 11 20 1 0 2 12 1 0 3 13 1 0 1 14 2 0 7 15 2 0 6 16 1 0 17 22 2 0 10 18 2 0 15 19 1 0 16 20 2 0 13 21 2 0 14 22 1 0 17 23 1 0 18 24 1 0 9 17 1 0 12 19 2 0 3 4 1 0 18 21 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004083 > FLUKA > 37680 > - > - > - > - > 16252617 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040127 > ALDRICH > 557536 > - > - > - > - > 16252617 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013644 > ALDRICH > 653594 > - > - > - > - > 16252617 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 1 2 3 4 5 6 M SMT 1 CH3SCH2CH2CH2NH2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041898 > ALDRICH > 639095 > - > - > - > - > 16252617 $$$$