6 6 0 0 0 0 0 0 0 0 1 V2000 5.2597 -5.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -6.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -7.0693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 -5.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 -6.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00005314 > A > M83406 > - > - > - > - $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.9164 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -0.4066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 0.8701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 -1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 1 6 1 0 0 0 2 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD01680822 > A > 558516 > - > - > - > - $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0471 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 1.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 0.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -0.2561 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 0.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -1.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 1 1 0 7 6 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00068005 > A > 467995 > - > - > - > - $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.0550 -6.4300 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7225 -5.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 -5.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -5.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 -5.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 -7.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 -7.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 -7.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00003186 > A > P55600 > - > - > - > - $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 4.9254 -6.9738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -6.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -5.7043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 -5.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -6.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -6.9014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -5.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7750 -5.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00012709 > A > 263729 > - > - > - > - $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 8.5542 -6.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -6.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1483 -6.6682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 -6.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5608 -5.3987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -5.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 -6.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2446 -6.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9591 -6.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 -7.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 8 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00068022 > A > 548758 > - > - > - > - $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.3251 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 -0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 -0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -0.6404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 0.6945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 -0.7201 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0621 0.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -1.1312 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 2 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.7400 0.3300 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00239350 > A > 441929 > - > - > - > - $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 1.2917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -0.6667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 5 4 1 0 0 0 0 9 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00239363 > A > 441910 > - > - > - > - $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.6719 -1.2999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -0.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 -0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 -0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 -1.0690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -0.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 2 0 2 7 2 0 3 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00005491 > A > 347558 > F > 75955 > - > - $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.3909 -0.6348 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.4039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00126013 > A > M6204 > - > - > - > - $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.6893 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 0.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -0.9673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 2 0 1 7 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00005478 > F > 88405 > - > - > - > - $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.1429 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -0.6386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 0.6227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -0.4358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00005312 > A > 250406 > - > - > - > - $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 0.6673 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 0.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -0.6383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00005211 > A > 149691 > - > - > - > - $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 6.4292 -5.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -4.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -5.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -7.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 -7.0421 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -6.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 -5.7072 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5912 -6.3747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 -4.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0023 -7.0867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -4.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -4.8833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16271575 > MFCD00149370 > A > 129739 > F > 65875 > - > - $$$$