12 12 0 0 0 0 0 0 0 0 1 V2000 1.1848 0.2574 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 1.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -0.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 0.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 -1.0973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 0.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149553 > A > 387770 > - > - > - > - $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 -2.1387 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 0.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 0.3341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 0.9306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 1.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 0.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 -2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -2.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 1.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 2.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 2.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 1.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 5 13 2 0 5 14 2 0 4 5 1 0 2 15 1 0 1 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 16 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD06411289 > A > 566802 > - > - > - > - $$$$ 24 22 0 0 0 0 0 0 0 0 1 V2000 3.6177 -6.6311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3310 -6.2215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0445 -6.6311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7578 -6.2215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4712 -6.6311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1845 -6.2215 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1703 -5.5082 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -5.5082 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 -5.5082 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 -5.5082 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -7.3447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -7.3447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -7.3447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 -7.3447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 -7.3447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 -7.3447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 -5.8090 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5970 -6.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -5.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 -6.2215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3167 -5.5095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -6.9336 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -5.8083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4305 -5.8491 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 6 19 2 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 1 2 1 0 0 0 0 20 23 1 0 0 0 0 2 3 1 0 0 0 0 G 20 1 CF3 M CHG 2 17 -1 24 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 20 21 22 23 M SBL 1 1 17 M SDI 1 4 3.2400 -6.1700 3.0400 -6.5300 M SMT 1 CF3 M SBV 1 17 0.7100 -0.4000 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00066406 > F > 50929 > - > - > - > - $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -1.1387 0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 -1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 -0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 -1.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 0.5579 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 0.5579 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0023 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 -0.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 0.5163 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.8531 -1.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 -0.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -1.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 9 11 1 0 5 12 1 0 12 13 1 0 12 14 2 0 12 15 2 0 17 18 1 0 18 19 1 0 M CHG 2 13 -1 16 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00070488 > A > 400424 > - > - > - > - $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 2 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 1 2 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 4 1 0 0 0 5 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 11 18 1 0 0 0 8 19 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00025301 > A > 556785 > - > - > - > - $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0560 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -0.4207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -0.4207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00008225 > A > A76109 > - > - > - > - $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.8298 1.5492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 2.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 1.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 2.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -2.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -2.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00003992 > A > 216860 > - > - > - > - $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 1.0730 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 2.0532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 3.7069 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 -0.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -0.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 3.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3729 2.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 6.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3729 5.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 -6.6275 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00012190 > A > 307939 > - > - > - > - $$$$ 28 25 0 0 0 0 0 0 0 0 1 V2000 2.8083 -6.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -6.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -8.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -7.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -7.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 -7.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -9.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 -9.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4856 -8.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4856 -7.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 -8.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 -7.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -9.0308 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.7949 -9.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 -8.3114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9254 -9.4438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7697 -6.5571 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.5919 -6.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 -5.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -6.5571 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9078 -9.0308 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.3189 -9.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -9.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -8.3105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4905 -6.6690 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 10.1494 -9.0469 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.3256 -8.9896 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4 8 1 0 0 0 0 6 13 2 0 0 0 0 5 7 1 0 0 0 0 10 14 1 0 0 0 0 7 18 1 0 0 0 0 12 22 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 4 9 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 9 10 2 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 G 14 10 SO3– G 18 7 SO3– G 22 12 SO3– M CHG 6 17 -1 21 -1 25 -1 26 1 27 1 28 1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 4 14 15 16 17 M SBL 1 1 4 M SDI 1 4 7.8500 -9.0700 8.0600 -8.7100 M SMT 1 SO3– M SBV 1 4 -0.7200 0.4100 M SAL 2 4 18 19 20 21 M SBL 2 1 5 M SDI 2 4 6.9700 -6.8200 6.5600 -6.8200 M SMT 2 SO3– M SBV 2 5 0.0000 -0.8200 M SAL 3 4 22 23 24 25 M SBL 3 1 6 M SDI 3 4 4.0300 -8.7100 4.2400 -9.0700 M SMT 3 SO3– M SBV 3 6 0.7200 0.4100 M SDS EXP 3 1 2 3 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149263 > A > 310743 > F > 70310 > - > - $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 7.6708 -5.1500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.3285 -6.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -7.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 -7.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7563 -7.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7563 -6.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -5.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4767 -7.6556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -7.6598 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 -5.1694 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.0376 -4.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 -5.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8654 -5.1694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 7 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 G 11 7 SO3Na M CHG 2 1 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 8 M SDI 1 4 6.2400 -5.4400 5.8300 -5.4400 M SMT 1 SO3Na M SBV 1 8 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00009798 > A > 238821 > - > - > - > - $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 6.4292 -4.4417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.7167 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -4.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -5.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -8.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -5.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 14 2 0 0 0 0 11 1 1 0 0 0 0 12 15 1 0 0 0 0 13 5 1 0 0 0 0 14 7 1 0 0 0 0 15 6 2 0 0 0 0 16 10 1 0 0 0 0 17 16 2 0 0 0 0 19 20 2 0 0 0 0 20 12 1 0 0 0 0 21 13 2 0 0 0 0 22 18 1 0 0 0 0 23 18 1 0 0 0 0 4 10 1 0 0 0 0 12 5 2 0 0 0 0 13 17 1 0 0 0 0 19 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD03426999 > A > 392049 > - > - > - > - $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 -3.9729 -0.7599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 0.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 -0.8298 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 -1.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -0.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 0.0439 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 1.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 -0.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 -0.0260 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -0.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 4 5 2 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149250 > A > 212814 > - > - > - > - $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 1.3681 -0.2378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -1.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 -0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 0.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 1.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 1.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -1.3867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 5 1 0 6 7 1 0 7 8 2 0 6 9 2 0 8 10 1 0 6 11 1 0 10 12 1 0 7 13 1 0 13 14 2 0 14 15 1 0 11 16 1 0 16 17 1 0 10 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00013176 > A > E10521 > - > - > - > - $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 2.3240 1.0951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 2.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 2.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 0.3997 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3954 0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -0.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 -0.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -1.0951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 -2.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -2.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -0.3957 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6478 1.3304 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.5724 1.4203 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00004092 > A > N605 > - > - > - > - $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 7.0750 -7.3042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6750 -4.8792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6750 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -7.6875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4875 -6.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -7.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -4.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -4.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -5.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 -6.7292 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 8.5500 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -5.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -5.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 2 2 0 0 0 0 13 2 2 0 0 0 0 14 6 1 0 0 0 0 15 2 1 0 0 0 0 16 7 1 0 0 0 0 17 19 1 0 0 0 0 18 17 1 0 0 0 0 19 16 2 0 0 0 0 22 21 1 0 0 0 0 23 21 1 0 0 0 0 3 6 2 0 0 0 0 14 17 2 0 0 0 0 M CHG 2 9 -1 20 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00287288 > A > 146447 > - > - > - > - $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 2 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00011689 > A > 135070 > - > - > - > - $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7685 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00004089 > A > 249548 > - > - > - > - $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 7.9833 -8.0250 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.1820 -5.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -6.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 -7.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 -6.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 -5.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 -5.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -7.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 -6.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 -5.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -5.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -4.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7430 -5.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -7.9917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.4875 -7.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -8.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 -7.9917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 10 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 2 3 2 0 0 0 0 14 16 2 0 0 0 0 3 4 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 2 1 1 17 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00001700 > A > 226017 > - > - > - > - $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 2.7395 -5.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -6.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -6.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 -6.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 -5.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -5.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -4.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -7.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -5.0485 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4654 -4.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -4.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 -5.7606 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9021 -5.1000 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 3 4 2 0 0 0 0 G 9 5 SO3– M CHG 2 12 -1 13 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 6 M SDI 1 4 4.7400 -5.3600 4.5300 -5.0000 M SMT 1 SO3– M SBV 1 6 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007475 > A > H18402 > - > - > - > - $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.5499 -1.2998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 -0.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 -2.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 2.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 0.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -1.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 0.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -0.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00192459 > A > 390275 > - > - > - > - $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 -0.2110 3.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 4.1754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 3.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 5.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 5.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 3.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 3.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 5.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 4.3443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 -1.0353 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -5.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149699 > A > 325333 > - > - > - > - $$$$ 26 26 0 0 0 0 0 0 0 0 1 V2000 7.8000 -5.2500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6583 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -5.6833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3708 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -4.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -4.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -4.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -7.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 -5.7750 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.5125 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -7.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -8.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8792 -7.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -7.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 1 1 0 0 0 0 11 14 2 0 0 0 0 12 1 2 0 0 0 0 13 1 2 0 0 0 0 14 8 1 0 0 0 0 15 4 1 0 0 0 0 16 5 1 0 0 0 0 18 7 2 0 0 0 0 19 6 2 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 23 19 1 0 0 0 0 24 23 2 0 0 0 0 25 20 1 0 0 0 0 26 20 1 0 0 0 0 11 3 1 0 0 0 0 5 7 1 0 0 0 0 18 24 1 0 0 0 0 M CHG 2 10 -1 17 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00150645 > A > 359874 > - > - > - > - $$$$ 13 10 0 0 0 0 0 0 0 0 1 V2000 4.9067 -4.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4264 -3.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 -4.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -3.0744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -3.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -3.0744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8702 -3.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3899 -3.0744 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.9095 -3.3744 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0899 -2.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -2.4765 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6899 -2.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -3.3375 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 2 3 1 0 0 0 0 M CHG 2 9 -1 13 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149543 > A > 194522 > F > 38530 > - > - $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.6493 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 0.6977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 0.6977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 3.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 3.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2483 -0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -3.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2483 0.6977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00085942 > A > 251704 > - > - > - > - $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.8448 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 0.5372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -0.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 -1.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0548 0.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 0.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 1.3426 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 0.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149270 > A > 218960 > - > - > - > - $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.0135 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 2.9249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 3.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 3.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 2.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 -1.5749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -3.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -1.5749 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6115 -0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -3.0750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00035910 > A > 515221 > - > - > - > - $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 1.1960 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 0.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 0.3896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 0.3896 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3536 1.3837 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 3 4 1 0 2 5 1 0 4 6 1 0 3 7 2 0 1 8 1 0 9 12 2 0 8 10 2 0 10 11 1 0 5 12 1 0 6 13 2 0 6 14 1 0 13 15 1 0 14 16 2 0 15 17 2 0 5 11 2 0 7 9 1 0 16 17 1 0 1 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 M CHG 2 21 -1 22 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 18 19 20 21 M SBL 1 1 20 M SMT 1 SO3– M SBV 1 20 -14.5265 10.2048 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00012560 > A > 216909 > F > 10416 > - > - $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.8129 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00035760 > A > 539600 > - > - > - > - $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.0553 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00003987 > A > 186341 > - > - > - > - $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.0299 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 2.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -0.7649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -0.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -2.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -2.2649 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3289 2.2349 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6279 1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 3.7349 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0299 -3.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -3.0149 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7799 2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00066017 > A > 556971 > - > - > - > - $$$$ 29 28 0 0 0 0 0 0 0 0 1 V2000 5.2875 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -3.7667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5750 -7.0667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.0000 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -7.8917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4292 -2.9417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1458 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -2.8667 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.4250 -7.9917 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.8583 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1458 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 -7.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -7.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 1 2 0 0 0 0 8 5 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 3 1 0 0 0 0 13 4 2 0 0 0 0 14 4 2 0 0 0 0 15 3 2 0 0 0 0 16 3 2 0 0 0 0 17 6 2 0 0 0 0 18 5 2 0 0 0 0 19 8 1 0 0 0 0 20 7 1 0 0 0 0 21 26 1 0 0 0 0 22 9 2 0 0 0 0 25 22 1 0 0 0 0 26 19 2 0 0 0 0 28 27 1 0 0 0 0 29 27 1 0 0 0 0 6 2 1 0 0 0 0 25 20 2 0 0 0 0 10 21 2 0 0 0 0 M CHG 4 11 -1 12 -1 23 1 24 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00150720 > A > A90403 > - > - > - > - $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.6373 0.6903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 0.6853 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 1.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -0.6894 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3772 -0.6882 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9834 -1.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 0.6853 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6373 1.6708 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007496 > A > 227250 > - > - > - > - $$$$ 28 25 0 0 0 0 0 0 0 0 1 V2000 -1.6013 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 0.8694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 1.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 1.2805 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3797 0.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 0.8694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 0.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 1.2805 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9022 1.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 -1.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -1.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 -1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 0.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -0.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 1.6013 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -4.4192 0.8708 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 13 1 0 1 17 1 0 7 11 1 0 3 12 1 0 13 14 2 0 13 15 1 0 13 16 2 0 17 18 2 0 17 19 1 0 17 20 2 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 1 0 M CHG 4 15 -1 19 -1 27 1 28 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 21 22 23 24 25 26 M SMT 1 • 2H2O M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00150612 > A > 126225 > - > - > - > - $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6481 -0.3239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -1.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -1.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00010870 > A > 282391 > - > - > - > - $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 0.0499 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 0.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 0.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 1.6539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 2.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 2.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 -0.9160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -1.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 0.3439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00024946 > A > 462268 > - > - > - > - $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 1.3649 0.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 0.8348 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 1.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 -0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 0.8348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -1.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 0.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 -0.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149251 > A > 282545 > - > - > - > - $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 1.1298 0.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 0.8348 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 1.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 -0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -0.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -1.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 0.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -0.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149252 > A > 290793 > - > - > - > - $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.6049 -1.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 -1.4150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 1.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -1.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 1.4149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 1.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 -0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 -2.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 2.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 2 4 2 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149265 > A > 276375 > - > - > - > - $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 0.5647 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -3.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.6977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 3.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 3.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 3.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007536 > A > 219746 > - > - > - > - $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7061 0.4561 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -0.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 -1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00009800 > A > 245208 > - > - > - > - $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -2.8650 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.6250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 2.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD03427177 > A > 556602 > - > - > - > - $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.3903 0.5070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 1.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 1.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -0.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 -1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -1.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 -1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -1.8069 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00065342 > A > 332925 > - > - > - > - $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.4854 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 0.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 14 2 0 0 0 7 15 1 0 0 0 2 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00003972 > A > 161829 > - > - > - > - $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.3939 -1.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -0.4192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 1.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 1.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -1.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 1.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -1.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007521 > A > 242802 > - > - > - > - $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.9699 0.3199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 1.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 -0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 0.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 1.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 -0.8799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 0.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00035759 > A > 157031 > - > - > - > - $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 7.1417 -6.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4292 -5.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7167 -6.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8542 -5.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.0042 -5.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2667 -4.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -4.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -6.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -6.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -4.9167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -4.9167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -6.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -6.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -6.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -6.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -5.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 4 2 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD01320794 > A > 562629 > - > - > - > - $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 2 9 1 0 9 10 1 0 9 11 2 0 9 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00025198 > A > 562920 > - > - > - > - $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.0726 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.2346 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.3582 -2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 1.2361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7846 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 8 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 1 16 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 G 16 1 NO2 M CHG 2 16 1 18 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 16 17 18 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 0.7100 -0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00270801 > A > 561401 > - > - > - > - $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.4286 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 6 8 1 0 5 9 1 0 10 11 1 0 11 9 1 0 11 12 2 0 3 13 1 0 13 14 1 0 13 15 2 0 13 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00035909 > A > 561355 > - > - > - > - $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.9958 0.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -3.2583 -0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00066499 > F > 56260 > - > - > - > - $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6481 -0.3239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -1.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -1.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -0.3239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00011604 > A > 480975 > F > 55493 > - > - $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.8000 -0.9542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.3875 -1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 -0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00041889 > F > 04058 > - > - > - > - $$$$ 19 17 0 0 0 0 0 0 0 0 1 V2000 1.4292 -2.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -3.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -3.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -3.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 -2.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -3.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -3.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -1.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -4.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 -1.0364 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.0475 -0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 2 3 1 0 0 0 0 8 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 10 12 2 0 0 0 0 7 16 1 0 0 0 0 4 5 1 0 0 0 0 1 2 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 G 16 7 SO3H M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 16 17 18 19 M SBL 1 1 12 M SDI 1 4 0.1500 -1.3000 -0.2600 -1.3000 M SMT 1 SO3H M SBV 1 12 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149535 > A > 129631 > - > - > - > - $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9026 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 -7.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -7.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -7.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0522 -6.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -5.2569 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6145 -4.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -5.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 2 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 2 0 0 0 0 8 11 1 0 0 0 0 G 8 6 SO3H M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 5 M SDI 1 4 5.8100 -5.5200 5.4000 -5.5200 M SMT 1 SO3H M SBV 1 5 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007705 > A > A86805 > F > 75520 > - > - $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.4501 -0.4220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -1.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007529 > A > 186260 > F > 02424 > - > - $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.9585 1.8989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 3.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 1.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 2.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 -2.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 -3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00149264 > A > 194344 > - > - > - > - $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 7.7625 -3.5250 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.8490 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 -3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -3.1708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.9274 -3.4708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4078 -2.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -3.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -3.1719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 2 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 M CHG 2 1 1 6 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00043148 > F > 63765 > - > - > - > - $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 1.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 1.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 -0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -0.0964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007908 > A > 218766 > - > - > - > - $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.2908 0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 -1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 0.3954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 -2.0426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 1.2204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 1.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 2.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 1.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 8 1 0 4 5 2 0 1 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 SO3H M SBV 1 9 -14.8845 10.4597 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00035772 > F > 32778 > - > - > - > - $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.1903 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -7.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -7.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7513 -6.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -5.2610 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0792 -4.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 12 14 2 0 0 0 0 3 4 2 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00003988 > A > 291137 > F > 70840 > - > - $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 3.4519 -5.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -6.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -7.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 -6.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 -5.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -5.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -7.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -6.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -5.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -5.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -4.7415 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.4194 -4.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -3.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -4.7415 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1694 -8.0405 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9957 -8.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -8.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -8.0405 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6778 -4.7135 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.3992 -8.0914 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 3 15 1 0 0 0 0 1 2 2 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 G 15 3 SO3– G 11 10 SO3– M CHG 4 14 -1 18 -1 19 1 20 1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 15 16 17 18 M SBL 1 1 6 M SDI 1 4 3.9600 -7.7600 4.3700 -7.7600 M SMT 1 SO3– M SBV 1 6 0.0000 0.8200 M SAL 2 4 11 12 13 14 M SBL 2 1 5 M SDI 2 4 5.7900 -5.0100 5.3800 -5.0100 M SMT 2 SO3– M SBV 2 5 0.0000 -0.8300 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00064178 > F > 70240 > - > - > - > - $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4796 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -1.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 1.6474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 3 11 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 SO3H M SBV 1 13 -11.5985 9.8208 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00014315 > F > 70800 > - > - > - > - $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.0538 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 1.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 3 11 1 0 6 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 SO3H M SBV 1 13 -3.2925 3.8729 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00004027 > A > 250619 > F > 70790 > - > - $$$$ 18 15 0 0 0 0 0 0 0 0 1 V2000 5.8042 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -7.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -6.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -7.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -5.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -5.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -5.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -6.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -6.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -6.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -7.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -4.5176 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2217 -4.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -3.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 -4.5176 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0297 -4.5605 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 G 14 7 SO3- M CHG 2 17 -1 18 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 12 M SMT 1 SO3- M SBV 1 12 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00150724 > A > 282987 > - > - > - > - $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.8481 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 -0.3735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 2.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 -0.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 -2.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 0.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00002397 > A > F16001 > F > 47710 > - > - $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 5 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 HSO3F M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00066174 > F > 47500 > - > - > - > - $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 7.3136 -5.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -7.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -6.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0269 -6.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0269 -6.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -6.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -4.8904 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.4913 -4.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -4.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1358 -4.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -8.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -8.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -8.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1774 -8.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -8.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -8.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 -8.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -8.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -8.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -8.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 -8.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -8.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 2 5 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 6 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 G 7 1 SO3H G 11 2 (CH2)11CH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 7 8 9 10 M SBL 1 1 4 M SDI 1 4 7.5100 -5.1500 7.1000 -5.1500 M SMT 1 SO3H M SBV 1 4 0.0000 -0.8200 M SAL 2 12 11 12 13 14 15 16 17 18 19 20 21 22 M SBL 2 1 5 M SDI 2 4 7.1000 -7.8800 7.5100 -7.8800 M SMT 2 (CH2)11CH3 M SBV 2 5 0.0000 0.8400 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00066677 > F > 44198 > - > - > - > - $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.6731 0.8065 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 1.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 -0.8036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 6 1 0 3 5 1 0 6 7 2 0 2 7 1 0 1 8 2 0 1 9 2 0 4 10 1 0 1 11 1 0 6 12 1 0 13 16 1 0 5 14 1 0 13 15 1 0 12 16 2 0 5 4 2 0 10 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00003973 > F > 08158 > - > - > - > - $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 5.9469 -6.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -6.5679 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 5.2365 -6.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -6.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -7.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -5.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 -6.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 -6.5679 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.2435 -5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 -7.2800 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2762 -6.5449 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 1 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 3 4 1 0 0 0 0 G 8 1 SO3- M CHG 2 11 -1 12 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 4 M SDI 1 4 6.5100 -6.8700 6.3100 -6.5100 M SMT 1 SO3- M SBV 1 4 -0.7100 -0.4000 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007537 > F > 92754 > - > - > - > - $$$$ 30 28 0 0 0 0 0 0 0 0 1 V2000 5.5542 2.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9292 3.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3042 2.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6917 3.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0625 2.7208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5042 3.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 2.7042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1667 3.0208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.3250 2.9958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9125 2.5958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5625 3.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 3.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 2.0458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 2.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 3.6750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 3.6958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 2.0458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 3.7083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 2.0458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 2.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 3.7083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 3.6750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 3.6833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.9958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 2.0083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 3.6750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 2.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 3.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 2.6250 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 8 2 0 0 0 0 13 1 1 0 0 0 0 14 1 1 0 0 0 0 15 2 1 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 18 3 1 0 0 0 0 19 4 1 0 0 0 0 20 5 1 0 0 0 0 21 5 1 0 0 0 0 22 4 1 0 0 0 0 23 6 1 0 0 0 0 24 6 1 0 0 0 0 25 7 1 0 0 0 0 26 7 1 0 0 0 0 27 9 1 0 0 0 0 28 9 1 0 0 0 0 29 9 1 0 0 0 0 M CHG 2 10 -1 30 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00066407 > F > 77282 > - > - > - > - $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.0424 -5.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -5.1477 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.3405 -7.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -7.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -7.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -4.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8674 -5.1477 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2174 -5.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4863 -5.9727 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4863 -5.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 -6.3838 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0424 -8.4078 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7545 -8.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 -8.8189 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5784 -4.9633 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 5 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 2 11 1 0 0 0 0 7 14 1 0 0 0 0 1 2 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 6 1 0 0 0 0 G 14 7 NO2 G 11 2 NO2 M CHG 6 9 -1 11 1 13 -1 14 1 16 -1 17 1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 14 15 16 M SBL 1 1 7 M SDI 1 4 4.8300 -8.1200 5.2400 -8.1200 M SMT 1 NO2 M SBV 1 7 0.0000 0.8300 M SAL 2 3 11 12 13 M SBL 2 1 6 M SDI 2 4 6.3200 -6.2700 6.1400 -5.9000 M SMT 2 NO2 M SBV 2 6 -0.7400 -0.3700 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007471 > A > 259934 > F > 42023 > - > - $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 4.9818 -4.8556 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9818 -5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -4.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -6.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -6.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -7.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -6.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -6.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -6.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -6.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00142137 > F > 09576 > R > 27815 > - > - $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 1.7661 -0.2693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.2435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 0.5356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 3 5 1 0 1 6 2 0 1 7 1 0 4 8 1 0 1 9 2 0 4 10 2 0 8 11 2 0 3 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16254575 > MFCD00007522 > F > 01725 > - > - > - > - $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0200 0.7206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -0.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 0.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 0.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 1.7175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819