14 14 0 0 0 0 0 0 0 0 1 V2000 4.1136 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 -1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 -0.7335 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6749 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 -1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 -0.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -2.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -2.8325 0.0000 C 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 4 13 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 9 11 2 0 0 0 0 7 12 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 G 13 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 0.0100 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00462569 > ALDRICH > 573434 > - > - > - > - > 16276148 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.6017 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3700 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008150 > ALDRICH > A82605 > FLUKA > 09620 > - > - > 16276148 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 3.5587 -4.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -3.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -4.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -4.9359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -4.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -4.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -4.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4759 -4.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -4.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -4.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -4.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 -4.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -4.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 G 15 1 NH2(CH2)10CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 4 5 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 1 M SMT 1 NH2(CH2)10CH^2 M SBV 1 1 0.4000 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008153 > ALDRICH > 159247 > - > - > - > - > 16276148 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 -1.7812 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 -0.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 3 8 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08061155 > ALDRICH > 670715 > - > - > - > - > 16276148 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.1749 -0.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -0.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 0.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 -1.6973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 6 7 8 9 10 11 12 13 M SBL 1 1 5 M SMT 1 CH3(CH2)6CH^2 M SBV 1 5 -3.5131 4.2324 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862887 > FLUKA > 07633 > - > - > - > - > 16276148 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -3.0308 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 -0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -0.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 0.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.2608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012612 > ALDRICH > 263710 > - > - > - > - > 16276148 $$$$ 20 19 0 0 1 0 0 0 0 0 1 V2000 3.9226 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -3.1589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5545 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 -3.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -2.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -3.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -2.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -3.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -4.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5845 -4.0578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8834 -4.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1023 -3.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -4.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -4.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 6 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 11 19 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 11 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 -0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01317723 > ALDRICH > 672092 > - > - > - > - > 16276148 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -1.2429 -1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -2.6222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 1 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 3 4 5 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 2 M SMT 1 CH3(CH2)12CH^2 M SBV 1 2 -3.4826 9.1105 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 17 18 19 M SBL 2 1 16 M SMT 2 COOH M SBV 2 16 -8.6390 5.1036 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862889 > FLUKA > 08051 > - > - > - > - > 16276148 $$$$ 20 19 0 0 1 0 0 0 0 0 1 V2000 3.9226 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -3.1589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5545 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 -3.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -2.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -3.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -2.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -3.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -4.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5845 -4.0578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8834 -4.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1023 -3.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -4.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -4.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 1 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 11 19 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 11 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 -0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00672513 > ALDRICH > 671983 > - > - > - > - > 16276148 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.2447 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 0.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -1.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 6 7 8 9 10 11 12 M SBL 1 1 5 M SMT 1 CH3(CH2)5CH^2 M SBV 1 5 -4.9335 5.5577 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00491390 > FLUKA > 09028 > - > - > - > - > 16276148 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 3.9208 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 0.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 -0.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 -0.0558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5028 0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 -0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 0.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 9 11 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 3 17 1 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 5 7 1 0 0 0 0 3 6 1 0 0 0 0 7 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 2 0 0 0 0 12 17 1 0 0 0 0 G 17 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 12 13 14 15 16 17 18 M SBL 1 1 5 M SMT 1 Boc M SBV 1 5 0.7600 -0.0200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270350 > ALDRICH > 14972 > - > - > - > - > 16276148 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 3.5840 -0.1247 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3288 -0.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -0.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 -0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 0.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 0.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 -0.1247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 -0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 -0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 -0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 -0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 -0.1115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7815 0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 -0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 0.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 5 10 2 0 0 0 0 11 13 1 0 0 0 0 5 12 1 0 0 0 0 13 15 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 6 7 1 0 0 0 0 11 22 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 2 0 0 0 0 17 22 1 0 0 0 0 G 22 11 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 11 M SMT 1 Boc M SBV 1 11 0.7400 -0.0200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00237379 > ALDRICH > 15661 > - > - > - > - > 16276148 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.3908 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 -0.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 0.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 0.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 -0.4454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -0.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 8 1 0 1 4 2 0 3 5 2 0 1 6 1 0 3 7 1 0 8 10 1 0 6 9 1 0 10 11 1 0 9 11 1 0 2 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00076903 > ALDRICH > 475351 > FLUKA > 15296 > - > - > 16276148 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.7208 -3.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 -3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3489 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 -3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4002 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9258 -3.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4002 -2.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008242 > ALDRICH > 284637 > FLUKA > 08045 > - > - > 16276148 $$$$ 24 26 0 0 0 1 V2000 -1.1034 -0.1414 0.0000 C 0 0 3 0 0 0 0 0 0 -1.8793 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1931 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3103 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5000 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1172 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0862 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6310 -1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0.4759 -0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3586 -0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9690 1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9207 -2.5345 0.0000 C 0 0 0 0 0 0 0 0 0 1.2276 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5897 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8552 -2.6759 0.0000 C 0 0 0 0 0 0 0 0 0 1.2345 1.1069 0.0000 N 0 0 0 0 0 0 0 0 0 2.0034 -0.2483 0.0000 O 0 0 0 0 0 0 0 0 0 2.0034 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 2.7897 1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 3.5310 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 4.3103 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 5.0379 1.5862 0.0000 O 0 0 0 0 0 0 0 0 0 4.3103 0.2966 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 10 15 2 0 0 0 12 16 2 0 0 0 14 17 1 0 0 0 14 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 5 7 1 0 0 0 11 15 1 0 0 0 13 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00144889 > FLUKA > 04069 > - > - > - > - > 16276148 $$$$ 31 33 0 0 0 0 0 0 0 0 1 V2000 5.6451 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 2.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 1.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 1.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 1.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 1.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1136 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 -0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -0.1279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7025 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1136 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3470 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 -2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9842 -2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 -2.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 1.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 2.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 5 7 1 0 0 0 0 3 6 1 0 0 0 0 7 9 1 0 0 0 0 6 8 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 3 30 1 0 0 0 0 1 5 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 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 G 30 3 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 M SAL 1 2 30 31 M SBL 1 1 13 M SMT 1 Fmoc M SBV 1 13 0.7300 -0.3300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00235891 > FLUKA > 04068 > - > - > - > - > 16276148 $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 8.3022 -7.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0159 -7.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7209 -7.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3075 -8.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5848 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 -7.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8713 -7.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -7.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -10.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -9.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 -8.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 -9.1886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5045 -10.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 -10.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 -11.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 -10.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -9.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7651 -8.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 -7.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -8.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -8.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -7.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -7.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -7.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 3 24 1 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 5 7 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 G 24 3 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 M SAL 1 2 24 25 M SBL 1 1 2 M SMT 1 Fmoc M SBV 1 2 0.7500 0.3100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00235889 > FLUKA > 04066 > - > - > - > - > 16276148 $$$$ 32 34 0 0 0 0 0 0 0 0 1 V2000 4.5999 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 2.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 1.7767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 1.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 -1.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -0.5668 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9462 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 -2.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 -2.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 -1.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 -0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 1.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 5 7 1 0 0 0 0 3 6 1 0 0 0 0 7 11 1 0 0 0 0 6 8 1 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 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 3 31 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 1 0 0 0 0 16 20 2 0 0 0 0 20 21 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 16 24 1 0 0 0 0 17 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 18 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 G 31 3 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 1 2 31 32 M SBL 1 1 15 M SMT 1 Fmoc M SBV 1 15 0.6500 0.4800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00235888 > FLUKA > 09779 > - > - > - > - > 16276148 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 3.4981 2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 3.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 2.8749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 2.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 3.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 2.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 1.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -3.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -3.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 -2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 1.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 4 10 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 5 10 1 0 1 22 1 0 4 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 5 6 7 8 9 10 11 M SBL 1 1 3 M SMT 1 ^Boc M SBV 1 3 0.7145 0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 11 12 13 14 15 16 17 18 19 20 21 22 M SBL 2 2 10 11 M SMT 2 CH2(CH2)9CH^2 M SBV 2 10 0.7019 0.4125 M SBV 2 11 -0.6329 6.5907 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00235887 > FLUKA > 09780 > - > - > - > - > 16276148 $$$$ 28 30 0 0 0 0 0 0 0 0 1 V2000 3.8297 1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 1.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 1.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 1.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 1.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 1.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 -2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -1.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 -1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -0.7185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2983 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -1.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 0.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 7 11 1 0 0 0 0 6 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 3 27 1 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 5 7 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 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 12 20 1 0 0 0 0 13 21 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 14 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 G 27 3 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 M SAL 1 2 27 28 M SBL 1 1 7 M SMT 1 Fmoc M SBV 1 7 0.6900 0.4800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00235890 > ALDRICH > 47998 > - > - > - > - > 16276148 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -2.5006 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 1 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01074530 > ALDRICH > 15838 > - > - > - > - > 16276148 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.4932 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00136760 > FLUKA > 08043 > - > - > - > - > 16276148 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.6493 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4176 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4176 -0.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008245 > ALDRICH > 855294 > FLUKA > 07280 > - > - > 16276148 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008238 > FLUKA > 07260 > - > - > - > - > 16276148 $$$$ 21 20 0 0 1 0 0 0 0 0 1 V2000 9.8550 -6.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8550 -5.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -6.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5368 -6.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1731 -6.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -6.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 -6.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 -6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7693 -6.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 -6.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -6.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 -6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -6.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -6.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 -6.2755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2022 -6.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -5.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -5.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -6.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -6.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 9 14 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 20 1 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 5 7 1 0 0 0 0 3 6 1 0 0 0 0 7 9 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 15 20 1 0 0 0 0 G 20 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 0.9500 -0.6400 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00076902 > FLUKA > 00045 > - > - > - > - > 16276148 $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 6.8457 -5.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 -5.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8543 -6.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 -5.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 -5.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 -5.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -5.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -5.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -5.3013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -8.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -7.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -7.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -7.3497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6551 -8.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -8.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 -9.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -9.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 -9.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -7.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 -6.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -6.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -6.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -6.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 -6.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -5.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -6.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 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 1 0 0 0 0 11 15 2 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 11 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 G 26 10 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 10 M SMT 1 Fmoc M SBV 1 10 0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861353 > FLUKA > 04072 > - > - > - > - > 16276148 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 2.6662 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -0.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -1.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 1.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 4 5 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 3 M SMT 1 ^H2C(H2C)9H2CHNH3C M SBV 1 3 -3.9617 8.1170 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042652 > ALDRICH > 65659 > - > - > - > - > 16276148 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 -1.1331 1.9170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 2.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 -1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -2.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 -2.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -2.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 0.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 0.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 1.6943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 3 2 0 1 4 1 0 2 5 1 0 6 8 1 0 4 7 1 0 8 9 1 0 7 9 1 0 1 25 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 10 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 11 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 12 22 1 0 13 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 M SAL 1 2 25 26 M SBL 1 1 9 M SMT 1 Fmoc M SBV 1 9 -14.9262 8.4192 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077045 > FLUKA > 04067 > - > - > - > - > 16276148 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -4.6441 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 9 18 2 0 0 0 16 19 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004423 > ALDRICH > 299529 > SIGMA > C4626 > - > - > 16276148 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 2.2273 -2.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 -2.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -1.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -2.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -2.0608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9216 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -2.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -2.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 -2.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 -2.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 10 1 1 0 0 0 0 2 17 1 0 0 0 0 3 2 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 5 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063356 > ALDRICH > 15295 > - > - > - > - > 16276148 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 4 5 1 0 4 6 1 0 2 7 1 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008141 > ALDRICH > A56655 > - > - > - > - > 16276148 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -5.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 -5.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 -5.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -4.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -5.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -7.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 4 9 2 0 0 0 0 3 10 1 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012869 > FLUKA > 08340 > - > - > - > - > 16276148 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 2.6708 -3.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -3.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -1.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -2.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -2.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -2.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 -2.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 G 11 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035455 > FLUKA > 07270 > - > - > - > - > 16276148 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.7762 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 0.2061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 -0.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 9 1 0 1 4 2 0 3 5 2 0 2 6 1 0 1 7 1 0 3 8 1 0 9 14 1 0 6 10 1 0 6 11 1 0 6 12 1 0 7 13 1 0 14 16 1 0 13 15 1 0 15 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037798 > ALDRICH > 15395 > - > - > - > - > 16276148 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 6.6750 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -5.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -7.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -5.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -7.5875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9625 -5.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3917 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -5.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 1 0 0 0 9 12 1 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 14 7 1 0 0 0 0 15 7 1 0 0 0 0 16 7 1 0 0 0 0 17 13 2 0 0 0 0 18 13 1 0 0 0 0 19 18 2 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 20 21 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01074521 > FLUKA > 06897 > - > - > - > - > 16276148 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 1 1 0 0 5 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002627 > ALDRICH > 285013 > - > - > - > - > 16276148 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 8.7149 -3.4502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2345 -3.1502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 -3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 -2.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 -3.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 -3.2531 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2517 -3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012613 > ALDRICH > 263737 > - > - > - > - > 16276148 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.0615 -0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 0.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -0.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 0.3224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 -0.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 8 1 0 1 4 2 0 3 5 2 0 1 6 1 0 3 7 1 0 8 10 1 0 6 9 1 0 9 10 1 0 2 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037313 > ALDRICH > 469572 > FLUKA > 15294 > - > - > 16276148 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -3.2457 -0.5399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -0.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 0.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -0.6948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -0.2823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012919 > ALDRICH > 194336 > - > - > - > - > 16276148 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 3 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004424 > ALDRICH > 194301 > - > - > - > - > 16276148 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008102 > FLUKA > 09050 > - > - > - > - > 16276148 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 -1.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -0.7744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012611 > ALDRICH > D88607 > - > - > - > - > 16276148 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 -1.7812 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 -0.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 3 8 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076267 > ALDRICH > 670944 > - > - > - > - > 16276148 $$$$ 32 32 0 0 1 0 0 0 0 0 1 V2000 -3.6916 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 0.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 0.7026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 -0.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 -1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5396 -1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 0.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 -0.4782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6842 -0.4782 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.6817 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 0.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 2 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 1 9 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 2 0 0 0 10 15 1 0 0 0 5 17 1 1 0 0 17 18 2 0 0 0 18 19 2 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 20 1 0 0 0 22 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 16 M SMT 1 N3 M SBV 1 16 -8.4699 4.3300 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____690651 > ALDRICH > 690651 > - > - > - > - > 16276148 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 -0.2613 -0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -0.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 0.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 0.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 0.2234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 5 7 1 6 6 8 1 0 8 9 3 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861006 > ALDRICH > 711918 > - > - > - > - > 16276148 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 -0.3585 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.8512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 4 6 2 0 3 7 1 6 2 8 1 6 8 20 1 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 1 2 0 11 14 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 15 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____691038 > ALDRICH > 691038 > - > - > - > - > 16276148 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 -0.3585 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.8512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 4 6 2 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 1 2 0 9 12 1 0 3 13 1 1 2 14 1 1 14 20 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 15 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____690910 > ALDRICH > 690910 > - > - > - > - > 16276148 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 0.1311 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -0.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 0.4356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 5 7 1 1 6 8 1 0 8 9 3 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860908 > ALDRICH > 711926 > - > - > - > - > 16276148 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 -1.7911 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 9 11 2 0 8 12 1 1 7 13 1 1 13 19 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 2 0 14 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____690805 > ALDRICH > 690805 > - > - > - > - > 16276148 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0685 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 5 7 1 1 6 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 7 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 0.7132 -0.4118 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860909 > ALDRICH > 711942 > - > - > - > - > 16276148 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0685 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 1 6 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 9 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 0.7132 -0.4118 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861087 > ALDRICH > 711950 > - > - > - > - > 16276148 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0685 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 1 1 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 9 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 0.7132 -0.4118 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860990 > ALDRICH > 711969 > - > - > - > - > 16276148 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0685 -1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 5 7 1 6 6 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 7 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 0.7132 -0.4118 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861007 > ALDRICH > 711934 > - > - > - > - > 16276148 $$$$