33 28 0 0 0 0 0 0 0 0 1 V2000 -1.1860 -3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -4.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 -5.5993 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1143 -3.1243 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1143 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 -7.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 -6.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 -6.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 -2.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 -2.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -3.1243 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1786 -5.6172 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1745 -7.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 -4.3783 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4201 -3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 -3.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 -7.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 -1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 -1.5001 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3097 -7.2665 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5977 -8.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 -0.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 -2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -2.6618 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8268 -1.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -2.2218 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.7353 -0.7510 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.3667 -4.3750 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 6.8888 -4.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6032 -4.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 -4.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 9 11 1 0 0 0 0 12 8 1 0 0 0 0 8 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 11 1 0 0 0 0 15 17 2 0 0 0 0 6 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 1 2 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 G 31 0 • xH2O M CHG 8 12 -1 14 -1 20 -1 21 -1 26 -1 28 1 29 1 30 3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 31 32 33 M SMT 1 • xH2O M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150791 > A > 274593 > - > - > - > - $$$$ 41 38 0 0 0 0 0 0 0 0 1 V2000 -1.2960 -0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 0.2087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2277 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 0.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 0.2077 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 0.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 -0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5047 -0.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 -0.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -0.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 0.2057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9804 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 0.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 0.2055 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -1.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 2.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 -0.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 0.9213 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -2.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 -2.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 -2.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -1.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -1.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -2.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -2.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -2.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -1.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -1.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 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 22 15 1 0 0 0 0 16 23 2 0 0 0 0 20 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 13 29 1 0 0 0 0 29 27 1 0 0 0 0 1 2 1 0 0 0 0 30 31 1 0 0 0 0 31 32 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 33 34 1 0 0 0 0 34 35 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 8 1 1 0 0 0 0 2 9 2 0 0 0 0 6 10 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 G 30 0 • \n4\nH2O M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 30 31 32 33 34 35 36 37 38 39 40 41 M SMT 1 • \n4\nH2O M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150786 > A > 359734 > R > 25106 > - > - $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 -2.9538 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 1.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -0.1833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2816 -1.0513 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.5274 -0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 -0.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 8 5 1 0 0 0 5 6 2 0 0 0 4 7 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SMT 1 • H2O M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00149298 > A > 219983 > - > - > - > - $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -0.4382 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 -0.9998 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9884 1.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -0.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 0.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -1.0658 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 2 5 1 0 3 6 2 0 4 7 2 0 3 8 1 0 4 9 1 0 8 10 1 0 9 11 1 0 10 12 1 0 11 13 1 0 M CHG 2 5 -1 14 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00035571 > A > 171263 > F > 71810 > - > - $$$$ 17 15 0 0 0 0 0 0 0 0 1 V2000 -1.8603 -0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 0.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 2.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -1.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 -0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3793 -0.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 -2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 -0.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 0.6530 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 1.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 2.6629 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -2.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -1.8069 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -0.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 3 4 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150028 > A > 213209 > - > - > - > - $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 -5.4747 1.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 0.1901 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 -7.1809 -1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3147 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1808 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 1.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 1.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 0.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00149106 > A > 246468 > - > - > - > - $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 -0.5995 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 -3.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 2.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -0.7511 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5839 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9574 0.4716 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.6099 -1.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150776 > A > 198986 > - > - > - > - $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 0.6247 -0.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 0.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 0.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -0.0422 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5848 0.9506 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.7247 -0.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150795 > A > 194220 > - > - > - > - $$$$ 25 22 0 0 0 0 0 0 0 0 1 V2000 -5.5850 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 2.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 2.1599 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6879 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 4.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 0.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 4.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 -2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -2.8499 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5879 -4.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 0.1799 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00040429 > A > 453625 > - > - > - > - $$$$ 9 6 0 0 0 0 0 0 0 0 1 V2000 -1.1549 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -0.4350 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6349 -0.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 -0.3750 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150778 > A > 464422 > - > - > - > - $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 -4.0000 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 1.3750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2833 1.8458 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 1.5667 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 4 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 M CHG 3 5 -1 6 2 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00067208 > A > 409464 > - > - > - > - $$$$ 25 22 0 0 0 0 0 0 0 0 1 V2000 -5.5850 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 2.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 2.1599 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6879 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 4.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 0.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 4.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 -2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -2.8499 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5879 -4.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 0.1799 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00040433 > A > 453668 > - > - > - > - $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.9653 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 0.2062 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 3 10 2 0 0 0 2 11 2 0 0 0 8 12 2 0 0 0 7 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00045887 > A > 437980 > - > - > - > - $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.1876 -2.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 -1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 -0.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 1.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 2.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 1.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 -1.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 -0.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -0.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -0.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 -0.2066 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -1.9053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 2 9 2 0 0 0 4 10 1 0 0 0 4 11 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 7 15 1 0 0 0 1 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00013099 > 1 > F5879 > R > 25130 > - > - $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.9467 2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 4.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 2.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -4.1435 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00040595 > A > 376485 > - > - > - > - $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -1.7867 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3578 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -0.4798 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00067207 > A > 408220 > - > - > - > - $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 3.4599 -2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -3.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4755 -2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 -3.2625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4755 -2.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -3.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 -3.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -3.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -3.3083 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 1 1 0 0 0 0 M CHG 2 4 -1 11 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150782 > A > 309591 > - > - > - > - $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 -2.9600 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.0649 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3619 2.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 1.4349 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00045886 > A > 408212 > - > - > - > - $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 1.8646 2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 4.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 2.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -4.1435 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00013137 > A > 280828 > - > - > - > - $$$$ 17 15 0 0 0 0 0 0 0 0 1 V2000 4.5500 2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 -0.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0195 3.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 6.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0194 2.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6293 -6.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00075116 > A > 338079 > F > 44055 > - > - $$$$ 17 14 0 0 0 0 0 0 0 0 1 V2000 0.6421 -2.0852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9409 -2.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -2.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 -1.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -2.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -5.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 2.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 2.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 0.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 -3.1623 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2391 -6.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -6.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2761 -1.8442 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.6875 -3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4020 -2.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1164 -3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 15 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 11 -1 14 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150445 > A > 359084 > - > - > - > - $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 2.8507 2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 4.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 -1.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -4.1435 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00064187 > A > 232645 > - > - > - > - $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -0.3754 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 -2.8503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 2.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -1.0312 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9559 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 0.4261 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00002584 > A > 198978 > F > 68260 > - > - $$$$ 34 33 0 0 0 0 0 0 0 0 1 V2000 3.1983 -3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -3.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -4.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 -4.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -4.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -3.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -3.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -4.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 -4.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7707 -4.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7707 -3.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 -3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 -4.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 0.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 -4.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 -3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 -2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 0.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 -5.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -5.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 -6.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 -0.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0478 -3.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -3.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -5.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 15 12 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 9 1 0 0 0 0 18 21 2 0 0 0 0 3 22 1 0 0 0 0 23 13 1 0 0 0 0 23 24 2 0 0 0 0 25 17 1 0 0 0 0 25 26 2 0 0 0 0 27 4 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 23 31 1 0 0 0 0 1 2 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00040925 > 1 > A36883 > - > - > - > - $$$$ 10 7 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0191 0.7127 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0191 -0.7127 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 1 6 2 0 4 7 1 0 1 9 1 0 M CHG 4 7 -1 8 1 9 -1 10 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 O-Na+ M SBV 1 6 -0.7145 -0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 9 10 M SBL 2 1 7 M SMT 2 ^O-Na+ M SBV 2 7 0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00002790 > A > 224731 > F > 14160 > - > - $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 0.4417 -0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -0.2175 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5667 -0.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 13 1 0 0 0 0 M CHG 2 13 -1 14 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00013067 > A > 234265 > - > - > - > - $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.3824 0.1269 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 2.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 -2.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 -0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 1.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -1.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 0.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00192519 > A > 388629 > - > - > - > - $$$$ 28 25 0 0 0 0 0 0 0 0 1 V2000 -1.6013 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 0.8694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 1.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 1.2805 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3797 0.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 0.8694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 0.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 1.2805 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9022 1.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 -1.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -1.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 -1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 0.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -0.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 1.6013 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -4.4192 0.8708 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 13 1 0 1 17 1 0 7 11 1 0 3 12 1 0 13 14 2 0 13 15 1 0 13 16 2 0 17 18 2 0 17 19 1 0 17 20 2 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 1 0 M CHG 4 15 -1 19 -1 27 1 28 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 21 22 23 24 25 26 M SMT 1 • 2H2O M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150612 > F > 27160 > - > - > - > - $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -1.4426 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 0.2475 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0581 -0.5775 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 O-Na+ M SBV 1 6 -3.6657 4.0889 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00004565 > A > 220116 > F > 54960 > - > - $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -5.3150 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 -0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 2.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -0.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 2.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 1.3099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 3.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -0.1899 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1799 -2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 -0.8799 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00065100 > A > 167428 > - > - > - > - $$$$ 19 17 0 0 0 0 0 0 0 0 1 V2000 10.5125 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 1.2958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5292 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 1.2833 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 9.8667 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 6 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 11 1 0 0 0 0 18 16 1 0 0 0 0 19 7 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00137401 > F > 76128 > - > - > - > - $$$$ 31 29 0 0 0 0 0 0 0 0 1 V2000 4.8130 -6.9601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5263 -6.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 -6.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 -6.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6664 -6.9659 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9558 -5.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -6.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3875 -6.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6750 -6.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9625 -6.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2500 -6.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5375 -6.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5250 -6.0542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -7.7833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -7.3708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -7.7833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -7.3708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -7.7833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -7.3708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -7.7833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -6.1333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -5.7208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -6.1333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -5.7208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -6.1333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -5.7208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -6.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1833 -7.3708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -5.7208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -6.5250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8954 -7.0747 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 8 16 1 0 0 0 0 7 8 1 0 0 0 0 9 17 1 0 0 0 0 1 2 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 11 19 1 0 0 0 0 2 3 1 0 0 0 0 12 20 1 0 0 0 0 9 10 1 0 0 0 0 1 21 1 0 0 0 0 3 4 1 0 0 0 0 7 22 1 0 0 0 0 10 11 1 0 0 0 0 8 23 1 0 0 0 0 4 5 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 10 25 1 0 0 0 0 4 6 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 1 14 1 0 0 0 0 27 29 1 0 0 0 0 1 7 1 0 0 0 0 27 30 1 0 0 0 0 7 15 1 0 0 0 0 M CHG 2 5 -1 31 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00042142 > F > 94424 > - > - > - > - $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 0.4250 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7167 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -1.4750 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -1.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1167 -2.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1958 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 1 2 0 0 0 0 9 2 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 3 2 0 0 0 0 13 4 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 14 2 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 15 2 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 18 2 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00037200 > F > 78195 > - > - > - > - $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.7055 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 0.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -0.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -0.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 0.8048 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00043279 > F > 85212 > - > - > - > - $$$$ 17 12 0 0 0 0 0 0 0 0 1 V2000 3.5225 -1.6308 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.9068 -3.8709 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -2.5608 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -0.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -2.8789 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6349 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -0.6290 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5608 3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 3.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 3.8710 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4369 2.0889 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.8599 4.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150789 > A > 106305 > F > 72565 > - > - $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.2000 -1.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 1.4208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9042 1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 1.3792 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 4 3 2 0 0 0 0 M CHG 2 8 -1 12 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00167174 > F > 75505 > - > - > - > - $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -2.5848 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -0.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 0.0001 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150167 > F > 60042 > - > - > - > - $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.7268 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -1.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 1.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 1.6266 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3437 0.3934 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 O-Li+ M SBV 1 9 -2.9255 5.8232 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00035540 > F > 62443 > - > - > - > - $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.3499 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -2.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 2.7300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3499 2.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 2.6699 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00045813 > F > 62607 > - > - > - > - $$$$ 41 40 0 0 0 0 0 0 0 0 1 V2000 3.2375 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 2.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 2.0599 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5625 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5750 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0583 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5417 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0250 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5042 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9875 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4708 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9500 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4333 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9208 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8833 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 1.7042 0.0000 C 0 0 0 0 0 0 0 0 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 22 23 1 0 0 0 0 23 24 1 0 0 0 0 4 7 1 0 0 0 0 3 4 1 0 0 0 0 24 1 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 41 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 G 24 1 CH3(CH2)15CH^2 G 41 5 CH2(CH2)15CH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 2 23 24 M SBL 1 1 11 M SMT 1 CH3(CH2)15CH^2 M SBV 1 11 0.5200 0.3000 M SAL 2 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 M SAL 2 2 40 41 M SBL 2 1 14 M SMT 2 CH2(CH2)15CH3 M SBV 2 14 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00036391 > A > 415057 > F > 85687 > - > - $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 2.4609 -7.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -7.2195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -7.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 -7.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -7.6305 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0234 -7.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7354 -7.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 -6.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -8.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9099 -7.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1954 -7.1903 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4834 -7.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7714 -7.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0594 -7.6013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3474 -7.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6354 -7.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 -6.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0594 -8.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7627 -7.1179 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 7 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00042725 > F > 55875 > - > - > - > - $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1385 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 3 6 1 0 6 7 1 0 7 9 1 0 8 9 2 0 9 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00036137 > A > 344451 > F > 21230 > - > - $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 0.2542 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 2.8417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6292 2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 2.7792 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -2.1833 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00066217 > F > 00505 > - > - > - > - $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 6.5411 -6.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -5.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -5.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 -6.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 -6.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -7.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 -6.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9724 -6.0237 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3992 -5.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2663 -4.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 -7.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -6.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2597 -7.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -6.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -5.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -6.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1574 -6.0195 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 3 10 2 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 4 13 1 0 0 0 0 11 14 1 0 0 0 0 5 7 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 1 2 2 0 0 0 0 G 15 12 OCH3 M CHG 2 8 -1 17 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00467361 > F > 55602 > - > - > - > - $$$$ 31 24 0 0 0 0 0 0 0 0 1 V2000 -4.2049 1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 2.2549 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9059 3.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 0.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 -1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -2.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -2.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9059 -3.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 0.0049 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9059 -0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -1.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -2.3050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0139 -3.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -0.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -0.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 1.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 2.1949 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0139 3.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 -0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -0.0549 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0139 0.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 2.2849 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 0.4270 -0.0649 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 0.4270 -2.3350 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 -0.9829 -4.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -4.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150587 > F > 96494 > - > - > - > - $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -3.0237 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00029888 > A > 408395 > - > - > - > - $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.9467 1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 3.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 1.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 1.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 1.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -3.4184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00013069 > A > 183334 > - > - > - > - $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 -1.2097 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 0.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 -0.4348 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8697 0.6322 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.2197 0.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -0.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -0.4348 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4997 0.7022 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00078130 > F > 71740 > - > - > - > - $$$$ 10 7 0 0 0 0 0 0 0 0 1 V2000 -0.1671 1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 0.4333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7504 0.4333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9725 1.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 1.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -0.4356 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 -1.2413 -1.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 -1.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 -1.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 2 5 2 0 1 6 2 0 9 8 1 0 10 9 1 0 M CHG 3 3 -1 4 -1 7 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SMT 1 • xH2O M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150039 > F > 21201 > - > - > - > - $$$$ 30 24 0 0 0 0 0 0 0 0 1 V2000 -1.7250 -0.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7667 -0.4625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7333 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -1.1750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9625 -0.9292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3042 0.6167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1917 0.3708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.2792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4708 -2.5250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5292 0.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -1.8125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2417 -3.1542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4542 -3.0542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0250 1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 0.0000 0.0000 Bi 0 1 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 15 10 1 0 0 0 0 16 9 1 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 8 2 0 0 0 0 20 7 2 0 0 0 0 24 10 2 0 0 0 0 25 12 2 0 0 0 0 26 11 2 0 0 0 0 27 9 2 0 0 0 0 28 2 1 0 0 0 0 29 1 1 0 0 0 0 M CHG 8 13 -1 14 -1 15 -1 16 -1 17 -1 18 -1 21 1 22 1 M CHG 2 23 1 30 3 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00036420 > R > 10301 > - > - > - > - $$$$ 41 40 0 0 0 0 0 0 0 0 1 V2000 -2.1454 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 0.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.0005 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5945 1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6145 1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1445 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6545 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6744 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1845 4.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2044 4.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7144 5.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7345 5.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2444 6.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2644 6.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7745 7.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7945 7.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 0.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 -1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6144 -1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1245 -2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1444 -2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6544 -3.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6745 -3.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1844 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2044 -4.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7145 -5.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7344 -5.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 -6.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2644 -6.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7744 -7.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7945 -7.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 3 4 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 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 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00036390 > F > 85685 > - > - > - > - $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.5718 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7336 -1.0782 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 1 1 0 5 11 2 0 5 12 1 0 M CHG 2 12 -1 13 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 O-K+ M SBV 1 12 -0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00013051 > F > 29353 > - > - > - > - $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -3.1156 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -0.6174 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4512 0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -0.2364 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00016546 > A > 359769 > - > - > - > - $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 0.0350 0.0000 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 1.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 -0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -1.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 0.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 1.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00013486 > F > 75272 > - > - > - > - $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 2.9900 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 0.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 0.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -1.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00192147 > A > 420352 > F > 03572 > - > - $$$$ 34 30 0 0 0 0 0 0 0 0 1 V2000 8.7500 -4.7333 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -4.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -5.8125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7542 -4.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -5.8125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8708 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7708 -6.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -8.2958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7542 -3.7417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3042 -7.3667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4708 -4.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -9.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -7.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 -7.4667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4708 -8.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -7.3667 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.7625 -7.7417 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.7042 -3.8375 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 9.1042 -8.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8167 -8.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -8.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 10 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 24 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 26 1 0 0 0 0 13 3 2 0 0 0 0 14 2 2 0 0 0 0 15 9 1 0 0 0 0 16 7 1 0 0 0 0 17 8 1 0 0 0 0 18 7 2 0 0 0 0 19 9 2 0 0 0 0 20 8 2 0 0 0 0 21 12 1 0 0 0 0 22 12 1 0 0 0 0 23 27 1 0 0 0 0 24 23 1 0 0 0 0 25 6 1 0 0 0 0 26 28 1 0 0 0 0 27 25 1 0 0 0 0 28 23 1 0 0 0 0 33 32 1 0 0 0 0 34 32 1 0 0 0 0 11 6 1 0 0 0 0 M CHG 6 15 -1 16 -1 17 -1 29 1 30 1 31 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150947 > A > 359041 > - > - > - > - $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 5.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 5.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 1.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -5.1673 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00016716 > F > 54965 > - > - > - > - $$$$ 43 36 0 0 0 0 0 0 0 0 1 V2000 9.2500 0.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9645 1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6789 0.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -0.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9936 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7081 -0.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2458 -1.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9603 -1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6748 -1.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -1.0542 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 1.4208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6314 1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -2.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -2.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -3.5320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5039 -2.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 -1.0542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7748 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 1.4083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9917 2.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 1.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 1.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 0.9375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2208 1.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 0.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 0.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -3.5250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1500 -2.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -3.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -4.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 21 1 0 0 0 0 8 9 1 0 0 0 0 21 22 1 0 0 0 0 1 2 1 0 0 0 0 21 23 2 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 1 0 0 0 0 2 3 1 0 0 0 0 24 26 2 0 0 0 0 11 12 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 11 13 1 0 0 0 0 29 30 1 0 0 0 0 13 14 1 0 0 0 0 29 31 1 0 0 0 0 4 5 1 0 0 0 0 29 32 1 0 0 0 0 14 15 1 0 0 0 0 29 33 1 0 0 0 0 14 16 2 0 0 0 0 34 35 1 0 0 0 0 5 6 1 0 0 0 0 34 36 1 0 0 0 0 15 17 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 15 18 2 0 0 0 0 39 40 1 0 0 0 0 12 19 1 0 0 0 0 39 41 1 0 0 0 0 7 8 1 0 0 0 0 39 42 1 0 0 0 0 19 20 2 0 0 0 0 39 43 1 0 0 0 0 M CHG 6 17 -1 22 -1 27 -1 29 1 34 1 39 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150137 > R > 12302 > - > - > - > - $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 7.6042 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 -6.2417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9583 -6.2125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6042 -4.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -4.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -7.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -6.2750 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.8333 -6.3042 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 M CHG 4 4 -1 5 -1 11 1 12 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150702 > F > 75892 > - > - > - > - $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -1.1150 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -0.7120 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3482 -0.4727 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 4 8 1 0 0 0 4 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00013143 > A > A15401 > F > 01120 > - > - $$$$ 23 21 0 0 0 0 0 0 0 0 1 V2000 8.3000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1208 -1.4333 0.0000 Al 0 3 0 0 0 0 0 0 0 0 0 0 9.0125 0.3500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2958 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 -2.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1208 -2.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 11 1 0 0 0 0 23 9 1 0 0 0 0 M CHG 2 2 1 3 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00036389 > F > 06405 > R > 26402 > - > - $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 3.3060 1.4626 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -3.1160 -0.1099 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -0.1099 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8170 2.1399 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -0.8599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -1.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 1.3899 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 2.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00066167 > A > 381721 > F > 77293 > - > - $$$$ 23 21 0 0 0 0 0 0 0 0 1 V2000 -0.7697 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0564 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 1.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 1.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 -0.0666 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2478 -1.1680 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 2 0 0 0 12 1 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 1 20 1 0 0 0 2 21 1 0 0 0 10 22 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00064243 > A > 291242 > F > 60420 > - > - $$$$ 9 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 4.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 8.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 4.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 8.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 4.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -1.4885 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -8.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00002708 > F > 63409 > S > M1875 > - > - $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -1.0833 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 1.0667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2625 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 0.1917 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 -5.1167 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 9 7 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00014021 > F > 63405 > - > - > - > - $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 3.0083 -2.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8875 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 0.1208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0708 -3.1500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6958 -2.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -2.8083 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 6.1208 -0.1875 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 3.9458 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 4 2 0 0 0 0 9 1 1 0 0 0 0 12 1 1 0 0 0 0 M CHG 4 5 -1 6 -1 10 1 11 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00066437 > F > 27455 > - > - > - > - $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 6.3429 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 -3.5500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8625 -2.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -2.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -3.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -3.4000 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 2 4 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 M CHG 2 3 -1 10 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00035603 > A > 360899 > F > 63400 > - > - $$$$ 21 18 0 0 0 0 0 0 0 0 1 V2000 5.1938 -5.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 -5.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 -5.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -4.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6842 -4.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -4.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 -2.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8502 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 -2.8688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8502 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8502 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -2.8688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6275 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 -2.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -2.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -2.4333 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 15 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 20 18 1 0 0 0 0 8 7 1 0 0 0 0 16 21 1 0 0 0 0 7 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00149289 > A > G5000 > - > - > - > - $$$$ 26 24 0 0 0 0 0 0 0 0 1 V2000 1.2458 -0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0875 -1.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4958 -1.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1750 -0.2875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6875 -0.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3458 -1.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9625 -0.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6083 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 0.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 0.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -1.9958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -2.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 0.8583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 0.7750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -1.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.1667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 1.0750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 0.6667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 -2.4667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -2.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 1.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -2.0458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 0.0250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -1.7875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0167 2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 5 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 6 1 0 0 0 0 21 8 2 0 0 0 0 22 7 1 0 0 0 0 23 7 1 0 0 0 0 24 7 1 0 0 0 0 25 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00042599 > F > 77262 > - > - > - > - $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 3.0863 -2.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5667 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 -2.3698 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0863 -2.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.2792 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00065399 > A > 440469 > - > - > - > - $$$$ 14 10 0 0 0 0 0 0 0 0 1 V2000 2.2094 -3.3083 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0123 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -3.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 -3.3417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0123 -2.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -2.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -3.2750 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.5792 -3.3083 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.9875 -3.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -4.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -4.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 2 8 2 0 0 0 0 6 9 2 0 0 0 0 12 13 1 0 0 0 0 2 1 1 0 0 0 0 12 14 1 0 0 0 0 M CHG 4 1 -1 7 -1 10 1 11 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16268523 > MFCD00150689 > A > 234877 > F > 56790 > S > I7881 $$$$ 15 13 0 0 0 0 0 0 0 0 1 V2000 -0.0000 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0