10 7 0 0 0 0 0 0 0 0 1 V2000 -2.1359 -0.7935 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.3810 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.7921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.4411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -0.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -0.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 -0.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 0.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 1 2 3 4 5 6 7 8 9 10 M SMT 1 BF3 • 2H2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149901 > ALDRICH > 359963 > FLUKA > 15750 > - > - > 16244090 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 0.2240 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 0.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 -0.1596 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 -0.8716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 0.5524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -0.1596 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072696 > ALDRICH > 434299 > - > - > - > - > 16244090 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -2.8200 -0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 -0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -0.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 0.2055 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -0.6166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 0.6166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 0.6166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167015 > ALDRICH > 156825 > - > - > - > - > 16244090 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 6.5403 -3.1056 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 -2.8054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 -2.8057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -3.7056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -3.3787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7512 -3.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1456 -3.9787 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -3.3731 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 -2.7788 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 6.0463 -3.9068 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074941 > ALDRICH > 331554 > - > - > - > - > 16244090 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 1.1035 -3.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -3.0888 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 -3.3824 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 -2.4909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -3.3931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013208 > ALDRICH > 247014 > - > - > - > - > 16244090 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 0.1523 0.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 1.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 -0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 -0.0504 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 1.0054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -0.0504 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 -1.1074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013195 > ALDRICH > 307912 > - > - > - > - > 16244090 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 -3.1050 0.0033 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 0.6300 -0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 0.6300 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 3 8 1 0 0 0 2 3 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 9 14 2 0 0 0 2 9 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 15 20 2 0 0 0 2 15 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 21 26 2 0 0 0 2 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321247 > ALDRICH > 466654 > - > - > - > - > 16244090 $$$$ 9 6 0 0 0 0 0 0 0 0 1 V2000 4.2375 -3.1833 0.0000 B 0 1 0 0 0 0 0 0 0 0 0 0 5.7333 -3.1167 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.7292 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -3.5328 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4499 -3.5256 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7292 -3.9417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0750 -3.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -2.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -3.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 7 8 1 0 0 0 0 2 4 1 0 0 0 0 8 9 1 0 0 0 0 M CHG 4 1 3 4 -1 5 -1 6 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149902 > ALDRICH > 255955 > FLUKA > 15640 > - > - > 16244090 $$$$ 37 38 0 0 0 0 0 0 0 0 1 V2000 -3.0689 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.1842 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 0.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 3.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -2.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -3.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 0.0785 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2116 -2.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 -1.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -2.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 2 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 9 1 0 0 0 8 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 8 2 0 0 0 10 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 10 2 0 0 0 18 26 1 0 0 0 26 27 1 0 0 0 23 28 1 0 0 0 28 29 1 0 0 0 3 30 1 0 0 0 30 31 1 0 0 0 13 32 1 0 0 0 32 33 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 29 M SMT 1 OCH3 M SBV 1 29 -7.5441 5.8828 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 31 M SMT 2 OCH3 M SBV 2 31 -7.8047 6.4444 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 30 31 M SBL 3 1 33 M SMT 3 ^OCH3 M SBV 3 33 -8.7773 6.1837 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 32 33 M SBL 4 1 35 M SMT 4 OCH3 M SBV 4 35 -8.5167 5.6222 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321234 > ALDRICH > 455458 > - > - > - > - > 16244090 $$$$ 44 43 0 0 0 0 0 0 0 0 1 V2000 1.1361 -2.6471 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 0.0524 -3.6246 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 0.0498 -4.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -4.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -5.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -5.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -4.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -3.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -4.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -3.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 -3.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -3.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -3.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 -2.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -2.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -3.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -3.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -4.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -6.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -6.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -6.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -6.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -6.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -6.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -4.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -4.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -4.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -4.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -4.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -4.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -5.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -5.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -5.8530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -5.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -5.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -5.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 2 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 27 31 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 3 8 2 0 0 0 0 2 3 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 34 35 1 0 0 0 0 37 38 1 0 0 0 0 33 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 40 41 1 0 0 0 0 43 44 1 0 0 0 0 39 43 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013311 > ALDRICH > 291579 > - > - > - > - > 16244090 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2878 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -1.0394 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -1.0394 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0394 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011313 > ALDRICH > 295019 > FLUKA > 28688 > - > - > 16244090 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 4.0576 -1.8572 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7896 -3.1564 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.7896 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -4.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -4.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -4.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -5.5564 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -3.1564 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -1.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -0.7564 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5896 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 -3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 -3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1896 -3.1564 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 2 3 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 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 2 10 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 2 17 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 27 30 1 0 0 0 0 2 24 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674026 > ALDRICH > 455423 > - > - > - > - > 16244090 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 -1.0296 0.3530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 -0.3590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 1.0650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 0.3530 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 -1.0650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 2 4 1 0 0 0 3 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00144277 > FLUKA > 15730 > - > - > - > - > 16244090 $$$$ 51 52 0 0 0 0 0 0 0 0 1 V2000 -0.6792 0.0333 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.6792 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 1.3833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 1.3833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 -1.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 0.7542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -0.6875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -0.6833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 -1.4042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 1.4708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 1.4625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -1.3958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 2.6208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -2.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 -2.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 2.6208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -3.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 3.2708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 0.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 1.4958 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 2.7875 -3.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -3.1750 0.0000 C 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 1 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 2 2 0 0 0 0 11 2 1 0 0 0 0 12 5 2 0 0 0 0 13 5 1 0 0 0 0 14 7 2 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 8 1 0 0 0 0 18 9 2 0 0 0 0 19 12 1 0 0 0 0 20 13 2 0 0 0 0 21 6 1 0 0 0 0 22 14 1 0 0 0 0 23 20 1 0 0 0 0 24 18 1 0 0 0 0 25 16 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 7 1 0 0 0 0 29 6 1 0 0 0 0 30 12 1 0 0 0 0 31 9 1 0 0 0 0 32 13 1 0 0 0 0 33 8 1 0 0 0 0 34 20 1 0 0 0 0 35 19 1 0 0 0 0 36 18 1 0 0 0 0 37 17 1 0 0 0 0 38 16 1 0 0 0 0 39 14 1 0 0 0 0 40 21 1 0 0 0 0 41 15 1 0 0 0 0 42 22 1 0 0 0 0 43 25 1 0 0 0 0 44 24 1 0 0 0 0 45 23 1 0 0 0 0 48 47 1 0 0 0 0 49 47 1 0 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 24 17 2 0 0 0 0 22 21 2 0 0 0 0 25 15 2 0 0 0 0 23 19 2 0 0 0 0 M CHG 2 1 -1 46 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861289 > ALDRICH > 17324 > - > - > - > - > 16244090 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 3.4793 -3.1375 0.0000 Rb 0 3 0 0 0 0 0 0 0 0 0 0 6.1850 -3.2000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.1850 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6672 -4.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6672 -4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 -4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 -4.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 -1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6672 -1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6672 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0840 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9809 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 -2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0840 -2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075331 > ALDRICH > 345679 > - > - > - > - > 16244090 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 8.2643 -2.7500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.6096 -3.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 -4.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7846 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -3.2568 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.6358 -2.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -2.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 6 8 1 0 0 0 0 4 8 1 0 0 0 0 2 8 1 0 0 0 0 5 4 1 0 0 0 0 3 2 1 0 0 0 0 10 9 1 0 0 0 0 8 9 1 0 0 0 0 M CHG 2 1 1 8 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061547 > ALDRICH > 481483 > - > - > - > - > 16244090 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 1.4750 0.0149 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 0.3248 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 -1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 -1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 -1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -2.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 -1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 -0.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -0.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 2.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.0051 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0548 0.9248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -0.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 -0.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 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 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134523 > ALDRICH > 380520 > - > - > - > - > 16244090 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.2055 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 0.7120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.7120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 BF3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011316 > ALDRICH > 15712 > FLUKA > 15714 > - > - > 16244090 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.2055 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 0.7120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.7120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 BF3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011316 > ALDRICH > 463086 > FLUKA > 15714 > - > - > 16244090 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.2055 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 0.7120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.7120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 BF3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011316 > ALDRICH > 295027 > FLUKA > 15714 > - > - > 16244090 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 5.3712 -3.1412 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.3712 -3.7412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -3.1412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -2.5412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -3.1412 0.0000 O 0 3 3 0 0 0 0 0 0 0 0 0 6.2701 -2.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -3.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M CHG 2 1 -1 5 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013192 > ALDRICH > 218847 > FLUKA > 15800 > - > - > 16244090 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 1.4000 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9210 -0.5458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6331 -0.1292 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 0.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -0.1208 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 0.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -0.1083 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.3750 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 2.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 2.6863 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 3 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 5 11 1 0 0 0 0 4 6 1 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 6 7 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00135839 > SIGMA-ALDRICH > 11601 > - > - > - > - > 16244090 $$$$ 32 32 0 0 0 0 0 0 0 0 1 V2000 -0.8367 -0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.8367 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 3.2971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -3.2971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 1.8133 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.5870 -2.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -1.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 2 2 0 0 0 4 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 4 1 0 0 0 3 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 3 1 0 0 0 5 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 5 2 0 0 0 8 26 1 0 0 0 13 27 1 0 0 0 18 28 1 0 0 0 23 29 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149598 > ALDRICH > 294128 > - > - > - > - > 16244090 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 -0.0001 0.0200 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.8137 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 0.0200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 3.0626 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.0200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -3.0626 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 1.9740 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 6 10 1 0 7 11 1 0 8 12 1 0 9 13 1 0 10 26 2 0 11 28 1 0 12 25 2 0 13 24 1 0 3 14 1 0 5 15 2 0 4 16 2 0 5 17 1 0 2 18 2 0 4 19 1 0 3 20 2 0 2 21 1 0 15 22 1 0 16 23 1 0 17 24 2 0 20 25 1 0 18 26 1 0 14 27 2 0 19 28 2 0 21 29 2 0 10 29 1 0 11 23 2 0 12 27 1 0 13 22 2 0 M CHG 2 1 -1 30 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043105 > ALDRICH > 365254 > - > - > - > - > 16244090 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 4.8250 -2.5042 0.0000 B 0 0 0 0 0 15 0 0 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134034 > ALDRICH > 214728 > SIGMA > B3135 > - > - > 16244090 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011315 > ALDRICH > 329134 > - > - > - > - > 16244090 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 -2.5948 -0.0299 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 -1.3289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -0.0299 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 1.2690 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 0.0300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013193 > ALDRICH > 261998 > - > - > - > - > 16244090 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 -3.5448 0.0148 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.0448 -0.0451 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.1251 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011494 > SIGMA-ALDRICH > T25402 > - > - > - > - > 16244090 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 0.1604 -0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 0.1604 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 0.0516 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 8 13 1 0 0 0 1 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 14 19 1 0 0 0 1 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 20 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 2 3 4 5 6 7 M SBL 1 1 1 M SMT 1 Ph M SBV 1 1 -7.2302 5.2852 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 8 9 10 11 12 13 M SBL 2 1 8 M SMT 2 Ph M SBV 2 8 -7.6427 5.6977 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 14 15 16 17 18 19 M SBL 3 1 15 M SMT 3 Ph M SBV 3 15 -7.6427 4.8727 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 20 21 22 23 24 25 M SBL 4 1 22 M SMT 4 ^Ph M SBV 4 22 -8.0552 5.2852 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093877 > ALDRICH > 466689 > - > - > - > - > 16244090 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011315 > ALDRICH > 202851 > - > - > - > - > 16244090 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -1.4725 -0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -0.0854 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 -0.7974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 0.6266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -0.0854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SMT 1 BF3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075226 > ALDRICH > 341312 > - > - > - > - > 16244090 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 4.8250 -2.5042 0.0000 B 0 0 0 0 0 15 0 0 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134034 > ALDRICH > 15580 > SIGMA > B3135 > - > - > 16244090 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 4.8250 -2.5042 0.0000 B 0 0 0 0 0 15 0 0 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134034 > ALDRICH > 15566 > SIGMA > B3135 > - > - > 16244090 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 4.8250 -2.5042 0.0000 B 0 0 0 0 0 15 0 0 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134034 > ALDRICH > 266620 > SIGMA > B3135 > - > - > 16244090 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.2961 -0.8803 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -0.1683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -1.5923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -0.8803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 0.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 1.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 1.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 BF3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040372 > ALDRICH > 434280 > - > - > - > - > 16244090 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1733 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.3512 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.0029 1.1733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -0.0599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.0599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013194 > ALDRICH > 320188 > FLUKA > 15720 > SIGMA > B6261 > 16244090 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -0.7669 0.0466 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -0.6654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 0.7585 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.0466 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 5 6 2 0 5 7 1 0 5 8 1 0 5 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 BF3 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 5 6 7 8 9 M SMT 2 • H3PO4 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040371 > ALDRICH > 176397 > - > - > - > - > 16244090 $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 -1.5005 0.1914 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 1.4893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 0.1914 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -1.1074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 2.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 3.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -3.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -0.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036359 > ALDRICH > 359955 > FLUKA > 15760 > - > - > 16244090 $$$$ 34 36 0 0 0 0 0 0 0 0 1 V2000 -0.6279 -0.1204 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.6279 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 2.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 2.3546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 -1.5494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -0.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -2.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -2.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -1.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -2.5954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -1.5494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 1.7704 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4529 1.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 2.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 1.7704 0.0000 H 0 0 0 0 0 0 0 0 0 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 7 2 0 0 0 2 7 1 0 0 0 4 8 1 0 0 0 1 2 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 9 14 2 0 0 0 11 15 1 0 0 0 1 9 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 16 21 2 0 0 0 18 22 1 0 0 0 1 16 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 23 28 2 0 0 0 25 29 1 0 0 0 1 23 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 30 34 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321233 > ALDRICH > 455415 > - > - > - > - > 16244090 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1733 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.3512 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.0029 1.1733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -0.0599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.0599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013194 > ALDRICH > 175501 > FLUKA > 15720 > SIGMA > B6261 > 16244090 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.3125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 0.6708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -1.3083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -0.6667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 1.3875 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 2 2 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 13 3 2 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 9 1 0 0 0 0 17 8 1 0 0 0 0 18 10 1 0 0 0 0 19 11 1 0 0 0 0 20 13 1 0 0 0 0 21 12 1 0 0 0 0 21 15 2 0 0 0 0 19 17 2 0 0 0 0 20 16 2 0 0 0 0 18 14 2 0 0 0 0 M CHG 2 1 -1 22 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863504 > ALDRICH > 471941 > - > - > - > - > 16244090 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 -0.7167 -1.0292 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.0292 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2083 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 12 8 2 0 0 0 0 13 8 1 0 0 0 0 14 7 2 0 0 0 0 15 7 1 0 0 0 0 16 13 2 0 0 0 0 17 10 1 0 0 0 0 18 11 2 0 0 0 0 19 14 1 0 0 0 0 20 15 2 0 0 0 0 21 12 1 0 0 0 0 22 20 1 0 0 0 0 23 18 1 0 0 0 0 24 16 1 0 0 0 0 3 5 1 0 0 0 0 23 17 2 0 0 0 0 24 21 2 0 0 0 0 22 19 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321236 > ALDRICH > 458260 > - > - > - > - > 16244090 $$$$