15 16 0 0 1 0 0 0 0 0 1 V2000 -0.9880 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -2.5157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -0.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -2.0443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 0.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 -1.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 4 7 2 0 0 0 1 8 2 0 0 0 6 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 6 1 0 0 0 2 3 1 0 0 0 14 15 1 0 0 0 2 14 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______99154 > FLUKA > 99154 > - > - > - > - > 16248199 $$$$ 43 48 0 0 1 0 0 0 0 0 1 V2000 6.4547 -7.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 -6.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -5.7508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8703 -5.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -4.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6997 -5.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 -5.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 -7.8970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5800 -7.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 -8.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 -8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 -7.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -9.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 -9.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 -9.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2921 -7.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0041 -7.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0041 -6.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2921 -6.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5800 -6.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 -9.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 -10.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1013 -10.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5124 -9.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1013 -8.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 -9.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 -9.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -8.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 -8.3268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3414 -8.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -8.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -8.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -9.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 -9.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -10.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 -10.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 -9.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 -8.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -7.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 -7.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -6.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 -5.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 10 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 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 15 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 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 1 8 1 0 0 0 0 7 42 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 G 8 1 Trt G 42 7 Fmoc 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 4 23 24 25 26 M SBL 1 1 21 M SMT 1 Trt M SBV 1 21 -0.4100 0.7100 M SAL 2 15 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 M SAL 2 2 42 43 M SBL 2 1 22 M SMT 2 Fmoc M SBV 2 22 0.4100 0.7100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00153364 > FLUKA > 47563 > - > - > - > - > 16248199 $$$$ 24 25 0 0 1 0 0 0 0 0 1 V2000 6.1417 -5.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3458 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -6.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -5.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -6.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -3.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -7.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -4.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -6.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9333 -5.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7208 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2375 -6.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -4.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 6 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 13 1 0 0 0 0 19 16 2 0 0 0 0 20 17 1 0 0 0 0 21 18 2 0 0 0 0 22 15 1 0 0 0 0 23 19 1 0 0 0 0 24 21 1 0 0 0 0 23 22 2 0 0 0 0 24 20 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037824 > ALDRICH > 533122 > - > - > - > - > 16248199 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 -0.3549 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 0.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 2.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 -0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 1 4 1 6 2 5 2 0 3 6 1 0 2 7 1 0 7 8 1 0 4 14 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 9 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -0.7121 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 9 10 11 12 13 14 15 M SBL 2 1 8 M SMT 2 Boc M SBV 2 8 -0.7121 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00270516 > ALDRICH > 446068 > - > - > - > - > 16248199 $$$$ 28 30 0 0 1 0 0 0 0 0 1 V2000 1.9500 -4.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5208 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -4.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0875 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -4.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -5.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -3.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -6.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -6.9958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2000 -4.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 8 1 6 0 0 0 7 11 1 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 6 1 0 0 0 0 13 7 2 0 0 0 0 14 9 2 0 0 0 0 15 12 1 0 0 0 0 16 15 1 0 0 0 0 17 9 1 0 0 0 0 18 3 1 0 0 0 0 19 2 1 0 0 0 0 20 4 1 0 0 0 0 21 5 1 0 0 0 0 22 16 1 0 0 0 0 23 16 1 0 0 0 0 24 16 1 0 0 0 0 25 20 2 0 0 0 0 26 25 1 0 0 0 0 27 28 1 0 0 0 0 28 21 2 0 0 0 0 3 2 1 0 0 0 0 18 26 2 0 0 0 0 27 19 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037127 > ALDRICH > 535192 > FLUKA > 47619 > - > - > 16248199 $$$$ 27 29 0 0 1 0 0 0 0 0 1 V2000 -1.5471 0.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 1.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -0.4379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 -0.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 -1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 -1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 -1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 0.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 0.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.2052 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 4 5 2 0 0 0 3 6 1 1 0 0 7 6 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 8 13 1 0 0 0 7 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 14 19 1 0 0 0 4 20 1 0 0 0 20 21 1 0 0 0 7 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 22 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 7 M SMT 1 Ph M SBV 1 7 -4.4813 3.2717 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 14 15 16 17 18 19 M SBL 2 1 14 M SMT 2 ^Ph M SBV 2 14 -5.0448 3.1207 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 20 21 M SBL 3 1 21 M SMT 3 OCH3 M SBV 3 21 -4.0676 3.2724 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 6 22 23 24 25 26 27 M SBL 4 1 23 M SMT 4 Ph M SBV 4 23 -4.6323 3.8352 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192570 > ALDRICH > 411345 > - > - > - > - > 16248199 $$$$ 23 24 0 0 1 0 0 0 0 0 1 V2000 2.0375 -0.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -1.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -1.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -0.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 0.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 2 0 0 0 5 7 2 0 0 0 2 8 1 6 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 1 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 17 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 18 M SMT 1 Boc M SBV 1 18 -5.0808 4.3170 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216675 > FLUKA > 15415 > - > - > - > - > 16248199 $$$$ 9 7 0 0 1 0 0 0 0 0 1 V2000 7.9917 -6.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -6.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -6.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -6.1482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4843 -6.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1988 -6.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 -5.3087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 -7.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 -6.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 6 0 0 0 3 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00067560 > ALDRICH > 375799 > - > - > - > - > 16248199 $$$$ 39 42 0 0 1 0 0 0 0 0 1 V2000 5.5303 -3.5996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0548 -3.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5675 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 -2.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 -3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 -3.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -4.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 -3.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5995 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1288 -3.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1288 -2.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5995 -2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 -2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 -2.4228 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5995 -1.8439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 -2.4664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6415 -3.6683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 -4.2406 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -3.5822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8636 -2.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -4.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -3.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 -3.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9976 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 -3.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 -3.8543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0988 -3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 -4.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9956 -4.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 -3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9956 -3.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5764 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9677 -2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0696 -4.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -4.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 -4.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -5.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 9 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 1 0 0 0 7 38 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 G 38 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 M SAL 1 2 38 39 M SBL 1 1 14 M SMT 1 Fmoc M SBV 1 14 -0.5200 0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00062213 > FLUKA > 00231 > - > - > - > - > 16248199 $$$$ 20 19 0 0 1 0 0 0 0 0 1 V2000 5.7686 -6.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -5.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 -5.2416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1811 -4.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 -3.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 -4.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -7.3873 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.9884 -5.2155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -7.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1733 -8.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 -7.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 -8.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8838 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 -4.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 -4.9286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4723 -5.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -4.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -5.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -5.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 10 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 6 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 8 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 13 M SMT 1 Boc M SBV 1 13 0.3100 -0.6600 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00143857 > FLUKA > 03571 > - > - > - > - > 16248199 $$$$ 35 38 0 0 1 0 0 0 0 0 1 V2000 7.2282 -3.1808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7527 -2.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2655 -3.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7155 -2.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2344 -3.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 -3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -3.1635 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.9929 -3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -2.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -3.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -3.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -3.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -2.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -3.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -3.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0956 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6956 -2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 -2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2118 -3.4356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7967 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0956 -4.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6936 -4.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9925 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6936 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7581 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2743 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7281 -1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6656 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 -3.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1988 -3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7545 -4.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 -4.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 1 0 0 0 6 34 1 0 0 0 0 5 7 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 8 11 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 G 34 6 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 M SAL 1 2 34 35 M SBL 1 1 9 M SMT 1 Fmoc M SBV 1 9 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00797869 > FLUKA > 09769 > - > - > - > - > 16248199 $$$$ 32 33 0 0 1 0 0 0 0 0 1 V2000 2.3892 0.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 0.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.5678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 0.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 0.2543 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 -0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 0.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 1.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 0.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 0.2543 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 2 4 2 0 0 0 1 5 1 1 0 0 6 1 1 0 0 0 7 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 2 0 0 0 12 10 1 0 0 0 13 9 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 14 19 1 0 0 0 13 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 20 25 1 0 0 0 5 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 32 2 0 0 0 26 31 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 14 15 16 17 18 19 M SBL 1 1 13 M SMT 1 ^Ph M SBV 1 13 -9.7092 3.2965 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 20 21 22 23 24 25 M SBL 2 1 20 M SMT 2 ^Ph M SBV 2 20 -9.7092 3.7090 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 7 26 27 28 29 30 31 32 M SBL 3 1 27 M SMT 3 Boc M SBV 3 27 -8.9394 3.5027 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00080284 > FLUKA > 03581 > - > - > - > - > 16248199 $$$$ 30 33 0 0 1 0 0 0 0 0 1 V2000 6.7292 -2.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2500 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -0.7417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1000 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -3.7042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0583 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -3.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 -4.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -0.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.7833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5250 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 4 12 1 1 0 0 0 13 14 1 0 0 0 0 14 6 1 0 0 0 0 15 2 2 0 0 0 0 16 5 2 0 0 0 0 17 6 2 0 0 0 0 18 12 1 0 0 0 0 19 18 1 0 0 0 0 20 8 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 24 19 1 0 0 0 0 25 19 1 0 0 0 0 26 19 1 0 0 0 0 27 22 2 0 0 0 0 28 27 1 0 0 0 0 29 30 1 0 0 0 0 30 23 2 0 0 0 0 5 3 1 0 0 0 0 9 8 1 0 0 0 0 20 29 2 0 0 0 0 28 21 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______47679 > FLUKA > 47679 > - > - > - > - > 16248199 $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 4.8142 -7.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -7.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -6.4734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2892 -5.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -5.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 -5.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -6.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 -8.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -8.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -8.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -7.6412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5518 -7.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -7.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -8.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 -8.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -9.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -9.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -9.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -8.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -8.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -6.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -6.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -5.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -5.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 1 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 G 23 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 2 23 24 M SBL 1 1 7 M SMT 1 Fmoc M SBV 1 7 0.6300 -0.6900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077068 > FLUKA > 47533 > - > - > - > - > 16248199 $$$$ 25 28 0 0 1 0 0 0 0 0 1 V2000 0.9596 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 -1.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -1.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 -0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 -0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 2 5 2 0 3 4 1 0 1 6 1 6 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 7 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 8 M SMT 1 Ph M SBV 1 8 0.0000 -0.8222 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 14 15 16 17 18 19 M SBL 2 1 15 M SMT 2 ^Ph M SBV 2 15 0.8250 0.0000 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 20 21 22 23 24 25 M SBL 3 1 22 M SMT 3 Ph M SBV 3 22 0.0000 0.8222 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00270148 > FLUKA > 93470 > - > - > - > - > 16248199 $$$$ 17 15 0 0 1 0 0 0 0 0 1 V2000 -1.8162 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -1.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -0.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 -0.1547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 3 5 2 0 2 6 1 1 4 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 1 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00034850 > FLUKA > 20589 > - > - > - > - > 16248199 $$$$ 14 12 0 0 1 0 0 0 0 0 1 V2000 6.4042 -4.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -4.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0227 -5.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 -5.4865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4417 -3.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.1083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4375 -4.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -4.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -3.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 -4.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -6.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -5.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 5 2 0 0 0 0 6 9 1 6 0 0 0 10 5 1 0 0 0 0 7 3 1 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 4 3 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03453248 > FLUKA > 78994 > - > - > - > - > 16248199 $$$$ 29 30 0 0 1 0 0 0 0 0 1 V2000 7.4167 -6.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6250 -6.0875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4000 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 -8.5667 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 8.1083 -7.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 -8.9958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1542 -5.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -9.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -9.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -9.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5167 -8.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -7.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -7.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -8.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 16 9 1 0 0 0 0 17 9 1 0 0 0 0 18 9 1 0 0 0 0 19 11 1 0 0 0 0 20 13 1 0 0 0 0 21 12 1 0 0 0 0 22 12 2 0 0 0 0 23 13 2 0 0 0 0 24 21 2 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 20 2 0 0 0 0 28 27 1 0 0 0 0 29 25 2 0 0 0 0 24 29 1 0 0 0 0 28 26 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427043 > ALDRICH > 540153 > - > - > - > - > 16248199 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 3 7 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064224 > ALDRICH > S2600 > FLUKA > 84960 > SIGMA > S4500 > 16248199 $$$$ 34 35 0 0 1 0 0 0 0 0 1 V2000 1.3586 -5.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8782 -4.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 -5.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -4.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -4.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 -5.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -5.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -4.9454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7091 -5.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -4.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 -4.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 -5.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -5.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 -5.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 -4.9646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7208 -4.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -4.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 -4.9646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2761 -5.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -5.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 -5.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 -4.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -4.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -6.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -6.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -7.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -7.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -6.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -6.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 -6.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -6.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 -6.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -6.6622 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 1 0 0 0 0 8 11 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 12 1 0 0 0 0 16 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 24 19 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 1 0 0 0 5 7 1 0 0 0 0 6 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 G 33 6 Cbz M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 25 26 27 28 29 30 31 32 33 34 M SBL 1 1 25 M SMT 1 Cbz M SBV 1 25 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043239 > FLUKA > 96030 > - > - > - > - > 16248199 $$$$ 24 24 0 0 0 0 0 0 0 0 1 V2000 3.4295 -5.4877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8420 -4.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -4.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -4.7744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9047 -4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5549 -4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -3.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 -3.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 -6.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -6.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -5.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5505 -6.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5505 -6.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2638 -7.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9744 -6.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9744 -6.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2638 -5.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2638 -4.8204 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 10.0860 -4.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1388 -3.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4416 -4.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 6 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 5 6 1 0 0 0 0 7 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 G 21 20 SO3H M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 21 22 23 24 M SBL 1 1 17 M SDI 1 4 9.4600 -5.0900 9.0500 -5.0900 M SMT 1 SO3H M SBV 1 17 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06201000 > FLUKA > 04934 > - > - > - > - > 16248199 $$$$ 32 33 0 0 1 0 0 0 0 0 1 V2000 5.6742 -5.9818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0867 -5.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -4.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 -5.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1494 -4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 -5.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3871 -5.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 -4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3871 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 -6.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -7.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -5.3975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -6.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 -5.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -6.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -5.8100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1504 -6.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -6.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 -5.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -8.1247 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.9146 -8.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 -8.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -8.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -8.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1438 -8.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5534 -8.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1438 -7.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -7.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3784 -8.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 6 0 0 0 1 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06411722 > FLUKA > 04106 > - > - > - > - > 16248199 $$$$ 24 24 0 0 1 0 0 0 0 0 1 V2000 1.7095 -5.9711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1220 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -4.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 -5.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 -5.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 -6.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -6.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8350 -5.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -6.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -7.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -5.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 -6.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 -6.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9774 -7.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6879 -6.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6879 -6.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9857 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9774 -4.8784 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 9.7997 -4.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 -4.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 1 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 G 21 20 SO3H M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 21 22 23 24 M SBL 1 1 17 M SDI 1 4 9.1700 -5.1300 8.7700 -5.1300 M SMT 1 SO3H M SBV 1 17 0.0100 -0.7800 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06201015 > FLUKA > 78568 > - > - > - > - > 16248199 $$$$ 31 32 0 0 1 0 0 0 0 0 1 V2000 3.0221 -0.2234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4346 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 1.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -1.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -2.3692 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8471 -3.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -2.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -1.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 -3.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -5.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -0.6359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 0.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -0.2234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5476 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 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 14 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 20 23 1 0 0 0 0 1 24 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06411721 > FLUKA > 95028 > - > - > - > - > 16248199 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 5.6742 -6.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0867 -6.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -5.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 -6.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -5.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1494 -5.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 -6.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3871 -6.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 -5.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3871 -4.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 -4.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 -7.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -8.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -6.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 -6.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -7.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -6.5792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1504 -6.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -7.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 -5.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00076983 > FLUKA > 16726 > - > - > - > - > 16248199 $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 6.2361 -7.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -6.9705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9975 -6.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 -7.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -8.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 -6.1528 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0185 -6.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 -5.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -5.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -4.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -4.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -5.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -6.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -6.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 -5.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2566 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6440 -4.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2069 -3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 -3.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9950 -4.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 -7.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4733 -8.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 6 7 1 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 2 6 1 1 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 G 21 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 22 M SMT 1 OCH3 M SBV 1 22 -0.8200 -0.0100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427072 > ALDRICH > 545317 > - > - > - > - > 16248199 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 5.7045 -7.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 -6.6429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9899 -6.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 -6.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -7.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 -6.2293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -5.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 -4.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1407 -4.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -5.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 -4.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 -4.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 -3.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 -4.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 -4.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 -5.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 -7.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 -7.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 2 6 1 1 0 0 0 1 17 1 0 0 0 0 2 1 1 0 0 0 0 17 18 1 0 0 0 0 G 17 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -0.7200 0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799501 > ALDRICH > 472964 > - > - > - > - > 16248199 $$$$ 39 43 0 0 1 0 0 0 0 0 1 V2000 4.6539 -5.1032 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6366 -4.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 -5.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 -3.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0780 -5.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -5.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -5.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -5.5379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8218 -5.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 -4.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 -6.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -4.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -6.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -6.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -7.6110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7976 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7651 -3.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -7.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -7.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 -8.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 -5.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4847 -4.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -5.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -6.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 -5.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -5.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -5.1139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3419 -4.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 -5.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -6.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -6.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -5.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -4.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -3.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -2.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 -2.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -4.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 4 10 1 0 0 0 0 17 22 2 0 0 0 0 9 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 2 0 0 0 0 1 3 1 0 0 0 0 23 25 1 0 0 0 0 2 4 2 0 0 0 0 25 26 1 0 0 0 0 3 5 1 0 0 0 0 27 34 1 0 0 0 0 39 28 1 0 0 0 0 33 27 1 0 0 0 0 26 27 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 5 10 2 0 0 0 0 3 11 2 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 10 17 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00133600 > FLUKA > 47455 > - > - > - > - > 16248199 $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 6.6250 -6.0875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4167 -6.4917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1375 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -5.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -7.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -7.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -7.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -8.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 8 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 16 2 0 0 0 0 20 13 2 0 0 0 0 21 17 2 0 0 0 0 22 19 1 0 0 0 0 22 18 2 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427042 > ALDRICH > 539953 > - > - > - > - > 16248199 $$$$ 28 30 0 0 1 0 0 0 0 0 1 V2000 3.8625 -6.2000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3167 -7.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6792 -7.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -7.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -8.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -6.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -8.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -7.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -9.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -9.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -8.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 6 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 2 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 9 1 0 0 0 0 15 9 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 12 1 0 0 0 0 19 12 2 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 17 2 0 0 0 0 23 14 2 0 0 0 0 24 15 1 0 0 0 0 25 16 1 0 0 0 0 26 20 1 0 0 0 0 27 24 2 0 0 0 0 28 22 1 0 0 0 0 23 27 1 0 0 0 0 25 28 2 0 0 0 0 21 26 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06799023 > ALDRICH > 521957 > - > - > - > - > 16248199 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 6.2750 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -7.1583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2750 -6.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -5.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -5.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -8.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -5.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1167 -7.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -7.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 1 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063142 > ALDRICH > 456241 > FLUKA > 15182 > - > - > 16248199 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 8.5167 -6.9375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -6.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -6.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 -6.1649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9472 -6.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 -6.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -5.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -7.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -6.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 -6.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 -6.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 6 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012594 > ALDRICH > 223123 > - > - > - > - > 16248199 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 6.9811 -6.1603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6994 -5.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7106 -4.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9699 -6.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 -6.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6748 -7.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -5.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -6.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -7.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -7.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -8.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -8.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 5 7 1 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 18 17 2 0 0 0 0 1 8 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077039 > ALDRICH > 469165 > - > - > - > - > 16248199 $$$$ 9 7 0 0 1 0 0 0 0 0 1 V2000 -2.4113 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -0.1120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 3 6 1 6 0 0 4 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -4.6309 3.5413 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066121 > ALDRICH > 445797 > - > - > - > - > 16248199 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 5.6971 -6.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1096 -5.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 -4.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9349 -5.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3474 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1724 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5849 -7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4101 -7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8226 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4101 -5.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5849 -5.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1096 -7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 -7.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 -6.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -6.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 -5.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 -6.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1274 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 -5.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 -7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00080265 > FLUKA > 95029 > - > - > - > - > 16248199 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004269 > FLUKA > 84970 > SIGMA > S4250 > - > - > 16248199 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064223 > FLUKA > 84980 > SIGMA > S4375 > - > - > 16248199 $$$$ 9 7 0 0 1 0 0 0 0 0 1 V2000 -0.8769 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -1.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 0.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -1.0471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 1 5 2 0 0 0 2 6 1 1 0 0 1 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -4.9173 2.5718 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063680 > ALDRICH > 412201 > FLUKA > 85000 > - > - > 16248199 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 1.2708 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -0.1958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7042 -1.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -3.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 -4.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3583 -0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 1 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 11 1 0 0 0 0 11 2 1 0 0 0 0 12 13 1 0 0 0 0 13 10 1 0 0 0 0 14 8 1 0 0 0 0 15 8 1 0 0 0 0 16 8 1 0 0 0 0 17 12 1 0 0 0 0 18 12 2 0 0 0 0 19 18 1 0 0 0 0 20 17 2 0 0 0 0 21 19 2 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066063 > FLUKA > 15390 > - > - > - > - > 16248199 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00021724 > FLUKA > 13920 > SIGMA > B2876 > - > - > 16248199 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 2.4558 -0.8854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9817 -1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -0.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -0.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 1 6 1 1 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065936 > FLUKA > 13910 > SIGMA > B5401 > - > - > 16248199 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 3 5 2 0 2 6 1 1 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065937 > FLUKA > 13900 > SIGMA > B3005 > - > - > 16248199 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 3.9951 -7.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 -7.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4240 -7.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -7.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -6.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 -5.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 -5.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6944 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6944 -4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -4.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -4.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -8.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -7.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 2 0 0 0 0 1 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002662 > ALDRICH > 860700 > FLUKA > 97190 > - > - > 16248199 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 5.5476 -7.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -6.9326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5476 -6.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -5.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3769 -6.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -6.9316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -6.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -5.5072 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3721 -5.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -4.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -6.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 -5.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -8.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 6 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 7 12 1 0 0 0 0 1 14 1 0 0 0 0 G 12 6 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 7 8 9 10 11 12 13 M SBL 1 1 6 M SDI 1 4 4.2000 -6.3500 3.8500 -6.5500 M SMT 1 Boc M SBV 1 6 0.4100 -0.7100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037243 > ALDRICH > 359696 > FLUKA > 15500 > - > - > 16248199 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 5.0921 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -4.3585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3528 -5.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -3.3759 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7140 -5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 -5.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 -5.0845 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.4294 -4.2534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 -5.0802 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4397 -5.9184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6094 -5.0937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 6 0 0 0 2 5 1 0 0 0 0 1 6 2 0 0 0 0 3 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 G 7 0 BF4– M CHG 2 4 1 7 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 7 8 9 10 11 M SMT 1 BF4– M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01863773 > FLUKA > 84985 > - > - > - > - > 16248199 $$$$ 31 31 0 0 1 0 0 0 0 0 1 V2000 2.9044 -3.6527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4240 -3.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -3.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 -2.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -3.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -4.2527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -3.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -3.3527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8314 -3.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -2.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -3.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -5.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7667 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -5.1677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -5.4656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3201 -6.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -6.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -6.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -5.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -5.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -4.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -4.5485 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6844 -4.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 -5.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 -4.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -4.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -3.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 1 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 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 12 1 0 0 0 0 16 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 24 19 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 31 2 0 0 0 0 25 30 1 0 0 0 0 G 30 6 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 25 26 27 28 29 30 31 M SBL 1 1 3 M SMT 1 Boc M SBV 1 3 -0.5200 0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065590 > FLUKA > 15432 > - > - > - > - > 16248199 $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 -2.3655 0.8775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8410 1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 0.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 0.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 0.6228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2029 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 2.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 1 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 G 23 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 2 23 24 M SBL 1 1 7 M SMT 1 Fmoc M SBV 1 7 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051928 > FLUKA > 47601 > - > - > - > - > 16248199 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 6.6261 -3.1663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1507 -2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 -3.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1507 -2.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1134 -2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6324 -3.7395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 -3.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 -2.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -2.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -3.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -4.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4936 -3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0935 -2.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5472 -2.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6097 -3.4210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1946 -3.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4936 -4.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0915 -4.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3904 -3.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0915 -3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1560 -1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6722 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1260 -1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0635 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 -3.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5968 -3.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 -4.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2767 -4.6212 0.0000 O 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 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 1 0 0 0 6 30 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 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 6 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 6 M SMT 1 Fmoc M SBV 1 6 -0.5300 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065674 > FLUKA > 47678 > - > - > - > - > 16248199 $$$$ 28 29 0 0 1 0 0 0 0 0 1 V2000 -0.3174 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -0.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 1.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -0.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 -0.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 0.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 1.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -1.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 -1.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -0.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 1 0 0 7 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 10 1 0 0 0 4 12 1 0 0 0 11 15 2 0 0 0 13 16 2 0 0 0 9 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 9 2 0 0 0 6 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 2 0 0 0 22 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 22 23 24 25 26 27 28 M SBL 1 1 23 M SMT 1 Boc M SBV 1 23 -10.9316 3.0792 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037908 > FLUKA > 15079 > - > - > - > - > 16248199 $$$$ 28 30 0 0 1 0 0 0 0 0 1 V2000 6.4449 -3.1683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9694 -2.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -3.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 -2.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9322 -2.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 -3.7416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -3.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -3.1510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1347 -3.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -2.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -3.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3123 -3.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9122 -2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 -3.4231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0133 -3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3123 -4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9102 -4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2092 -3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9102 -3.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9747 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4910 -1.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9448 -1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8823 -2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 -3.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4155 -3.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9712 -4.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0955 -4.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 6 0 0 0 6 27 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 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 6 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 3 M SMT 1 Fmoc M SBV 1 3 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077071 > FLUKA > 47311 > - > - > - > - > 16248199 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -2.5582 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 -0.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 0.0513 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -4.7349 3.0257 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 9 10 M SMT 2 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012593 > ALDRICH > 223131 > SIGMA > S5000 > - > - > 16248199 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 6.6440 -3.1756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1636 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6832 -3.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 -2.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 -3.7756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6066 -3.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -3.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 -3.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 -3.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -3.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 -4.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -4.0715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4240 -3.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 -4.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 -3.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 -4.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 -3.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 6 0 0 0 5 7 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 15 20 1 0 0 0 0 G 20 6 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 1 M SMT 1 Boc M SBV 1 1 -0.5100 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038248 > FLUKA > 15078 > - > - > - > - > 16248199 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 1 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066088 > FLUKA > 20587 > SIGMA > B6278 > - > - > 16248199 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 6.3285 -6.8990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0429 -7.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -7.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0429 -8.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -8.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -6.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -5.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -6.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 -6.9014 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6149 -4.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -6.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 -6.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 -7.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 -6.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4694 -7.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 1 6 1 6 0 0 0 2 4 2 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 14 15 1 0 0 0 0 G 14 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.7100 -0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00191869 > ALDRICH > 410489 > FLUKA > 15183 > - > - > 16248199 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.7696 0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -0.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 -0.6254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 2.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 -2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 2.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -2.4372 0.0000 O 0 0