10 9 0 0 0 0 0 0 0 0 1 V2000 -1.4252 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.0284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.0270 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 1 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004861 > FLUKA > 63794 > SIGMA > M6635 > - > - > 16253230 $$$$ 33 36 0 0 0 0 0 0 0 0 1 V2000 -0.4315 0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 1.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 2.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 2.5444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 3.3723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 2.5444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 0.8912 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 0.0604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -1.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -3.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -3.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -2.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -1.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 1.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 10 13 1 0 9 14 1 0 8 15 1 0 7 16 1 0 3 32 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 17 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 18 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 19 29 1 0 20 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 M SAL 1 2 32 33 M SBL 1 1 17 M SMT 1 Fmoc M SBV 1 17 -11.1785 7.6859 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037641 > ALDRICH > 335290 > - > - > - > - > 16253230 $$$$ 34 37 0 0 0 0 0 0 0 0 1 V2000 -1.1434 1.3068 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4301 0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 2.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 2.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 2.5416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 3.3695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 2.5416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 0.8972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.0635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -2.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -1.3343 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6283 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 -3.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 -3.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 -1.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 0.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 1.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 17 1 0 0 0 0 1 33 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 3 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 10 15 1 0 0 0 0 9 16 1 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 1 0 0 0 0 18 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 18 26 1 0 0 0 0 19 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 20 30 1 0 0 0 0 21 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 1 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 M SAL 1 2 33 34 M SBL 1 1 2 M SMT 1 Fmoc M SBV 1 2 0.6700 0.4800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00237662 > FLUKA > 00233 > - > - > - > - > 16253230 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 2.9757 -3.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 -3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 -3.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 -2.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8348 -3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 -3.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2646 -3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2646 -2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8348 -2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 -2.0548 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9808 -1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6929 -2.4659 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5479 -3.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -3.2888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2469 -2.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -4.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -3.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -2.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 15 20 1 0 0 0 0 G 12 9 NO2 G 20 1 Boc M CHG 2 12 1 14 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 12 13 14 M SBL 1 1 3 M SDI 1 4 7.8400 -2.3700 7.6300 -2.0100 M SMT 1 NO2 M SBV 1 3 -0.7100 -0.4100 M SAL 2 7 15 16 17 18 19 20 21 M SBL 2 1 4 M SDI 2 4 2.4900 -3.0800 2.4900 -3.4900 M SMT 2 Boc M SBV 2 4 0.7200 0.0000 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038125 > ALDRICH > 15117 > - > - > - > - > 16253230 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.4292 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.8500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 10 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 5 2 0 0 0 0 12 11 1 0 0 0 0 13 4 1 0 0 0 0 14 6 1 0 0 0 0 15 11 1 0 0 0 0 16 14 1 0 0 0 0 17 16 1 0 0 0 0 9 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664292 > ALDRICH > 592560 > - > - > - > - > 16253230 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.4642 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 1.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -0.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 -1.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047876 > ALDRICH > H16809 > - > - > - > - > 16253230 $$$$ 33 36 0 0 0 0 0 0 0 0 1 V2000 -0.4315 0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 1.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 2.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 2.5444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 3.3723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 2.5444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 0.8912 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 0.0604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -1.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -3.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -3.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -2.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -1.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 1.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 10 13 1 0 9 14 1 0 8 15 1 0 7 16 1 0 3 32 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 17 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 18 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 19 29 1 0 20 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 M SAL 1 2 32 33 M SBL 1 1 17 M SMT 1 Fmoc M SBV 1 17 -11.1785 7.6859 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037641 > ALDRICH > 47463 > - > - > - > - > 16253230 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.6098 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 1.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -1.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 -1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 -0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 0.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 1.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 0.8388 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -0.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002693 > FLUKA > 53281 > - > - > - > - > 16253230 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.4690 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -0.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -2.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002692 > FLUKA > 53280 > SIGMA > 112003 > - > - > 16253230 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 0.8453 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 3.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 1.7999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -3.6027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012871 > ALDRICH > G6503 > FLUKA > 50061 > SIGMA > G8001 > 16253230 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 -3.4184 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 -1.2863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 0.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -0.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 0.8738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 0.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035425 > ALDRICH > 50051 > SIGMA > G7376 > - > - > 16253230 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 1 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006009 > FLUKA > 50080 > - > - > - > - > 16253230 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 -0.2467 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 2 2 0 0 0 4 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 4 2 0 0 0 3 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 3 1 0 0 0 21 5 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 22 24 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004276 > ALDRICH > 301515 > - > - > - > - > 16253230 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7104 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 0.7936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 0.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 1.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.8276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 7 1 0 1 5 2 0 4 6 2 0 2 7 1 0 3 8 2 0 3 9 1 0 10 13 1 0 4 11 1 0 10 12 1 0 9 13 2 0 8 14 1 0 10 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007890 > FLUKA > 08090 > - > - > - > - > 16253230 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7104 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 0.7936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 0.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 1.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.8276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 7 1 0 1 5 2 0 4 6 2 0 2 7 1 0 3 8 2 0 3 9 1 0 10 13 1 0 4 11 1 0 10 12 1 0 9 13 2 0 8 14 1 0 10 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007890 > FLUKA > 08088 > - > - > - > - > 16253230 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.3380 0.7978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 1.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 0.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 -0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 1 4 1 0 2 5 1 0 2 6 1 0 3 7 2 0 3 8 1 0 6 9 2 0 6 10 1 0 5 11 2 0 5 12 1 0 8 13 1 0 13 14 1 0 11 15 1 0 12 16 2 0 9 17 1 0 16 19 1 0 17 18 2 0 15 19 2 0 10 20 2 0 20 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010590 > SIGMA-ALDRICH > 222542 > FLUKA > 43121 > - > - > 16253230 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -1.8414 0.3095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -1.1345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 3 7 2 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00058255 > ALDRICH > 347957 > FLUKA > 42604 > - > - > 16253230 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 3.7943 -3.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -3.2423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5014 -3.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -2.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 -3.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -2.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -2.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 -3.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0603 -2.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 -3.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 -3.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0995 -2.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 -2.9798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6816 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191866 > ALDRICH > 423297 > FLUKA > 15116 > - > - > 16253230 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7697 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 12 8 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045898 > ALDRICH > 403458 > - > - > - > - > 16253230 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 4.8814 -2.9698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -3.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 -3.2698 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9206 -2.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 -3.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -3.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -3.2797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5138 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -3.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -2.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 -3.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 -2.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 -2.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 5 2 0 0 0 0 4 14 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 7 12 1 0 0 0 0 12 1 1 0 0 0 0 14 15 1 0 0 0 0 G 12 1 Boc G 14 4 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 7 7 8 9 10 11 12 13 M SBL 1 1 13 M SMT 1 Boc M SBV 1 13 0.6200 0.3100 M SAL 2 2 14 15 M SBL 2 1 5 M SMT 2 OCH3 M SBV 2 5 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674101 > ALDRICH > 465127 > - > - > - > - > 16253230 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.8974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -0.2924 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00156934 > ALDRICH > 438049 > - > - > - > - > 16253230 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.9146 -3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9658 -3.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5427 -3.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0683 -3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 -2.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -3.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 2 9 2 0 0 0 0 5 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009173 > ALDRICH > E9404 > - > - > - > - > 16253230 $$$$ 9 6 0 0 0 0 0 0 0 0 1 V2000 4.0973 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -3.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 -3.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -3.4708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6417 -3.3750 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.0197 -3.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 -3.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -3.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 G 7 0 • H2O M CHG 2 5 -1 6 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SMT 1 • H2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150683 > ALDRICH > 219517 > - > - > - > - > 16253230 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 6.9950 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 -3.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 -3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9950 -2.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -3.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -3.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0270 -3.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -2.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5146 -3.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5146 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 7 8 1 0 0 0 0 5 7 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 G 12 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038267 > ALDRICH > 465674 > - > - > - > - > 16253230 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.9065 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -3.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -3.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -3.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -4.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 -4.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -4.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 G 8 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 1 M SMT 1 OCH3 M SBV 1 1 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037081 > ALDRICH > 47724 > - > - > - > - > 16253230 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.2794 -3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -3.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3186 -3.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -2.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 -3.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 -3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 -3.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3543 -3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -3.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014125 > ALDRICH > 47719 > - > - > - > - > 16253230 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.8441 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 0.4895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 -0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004275 > ALDRICH > A16300 > FLUKA > 01180 > - > - > 16253230 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -3.2242 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -0.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 0.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -0.2608 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 2 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012506 > ALDRICH > 255084 > FLUKA > 84539 > - > - > 16253230 $$$$ 31 32 0 0 0 0 0 0 0 0 1 V2000 6.6637 -5.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3685 -6.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 -4.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 -5.6593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1542 -6.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -5.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 -6.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -5.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 -4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8124 -5.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5230 -6.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -6.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -7.2294 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -7.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -5.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4556 -4.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -4.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -5.3023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3166 -5.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 -6.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -6.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 -5.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 -5.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -2.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 -3.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 -3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -5.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -6.5356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 5 30 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 1 3 2 0 0 0 0 2 4 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 5 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 8 M SMT 1 Fmoc M SBV 1 8 0.7300 -0.3600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863751 > FLUKA > 09660 > - > - > - > - > 16253230 $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 2.4917 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -5.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7792 -4.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -4.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -6.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -2.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -3.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -5.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -5.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -5.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3542 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 14 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 11 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 1 2 0 0 0 0 13 5 2 0 0 0 0 14 6 1 0 0 0 0 15 5 1 0 0 0 0 17 11 1 0 0 0 0 18 10 1 0 0 0 0 19 3 1 0 0 0 0 20 3 1 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 21 1 0 0 0 0 25 21 1 0 0 0 0 26 25 1 0 0 0 0 27 24 1 0 0 0 0 28 26 1 0 0 0 0 10 9 1 0 0 0 0 28 27 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00235853 > FLUKA > 72541 > - > - > - > - > 16253230 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 2.9167 -0.0708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1083 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 4 1 0 0 0 0 7 15 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 2 2 0 0 0 0 11 3 2 0 0 0 0 12 5 2 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 6 1 0 0 0 0 16 14 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 2 0 0 0 0 9 8 1 0 0 0 0 22 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153332 > ALDRICH > 96185 > - > - > - > - > 16253230 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0543 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 0.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -0.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -0.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 5 1 0 1 4 1 0 1 5 1 0 6 7 1 0 3 7 1 0 4 8 1 0 6 9 2 0 6 10 1 0 8 11 1 0 9 12 1 0 10 13 2 0 13 14 1 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009174 > ALDRICH > B22704 > FLUKA > 13430 > - > - > 16253230 $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 2.1441 -0.1361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 0.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 -0.1361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 0.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 -0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 -0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 -0.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 -0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 -0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5547 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 9 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 4 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 4 1 0 0 0 8 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 8 2 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066504 > ALDRICH > 50085 > - > - > - > - > 16253230 $$$$ 53 56 0 0 0 0 0 0 0 0 1 V2000 -0.3703 1.2093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 0.7968 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0586 2.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 2.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 2.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 2.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 1.2107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 -2.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 -2.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 -1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6524 -1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 -1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1218 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6720 -2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4179 -2.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 -3.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 -3.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -2.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 -2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6524 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9719 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1939 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3649 0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 -0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3069 -1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 3.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 1.3497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 1.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 0.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 1.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3649 0.7195 0.0000 K 0 3 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 1 6 1 0 1 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 12 11 1 0 13 12 1 0 13 29 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 14 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 15 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 16 26 1 0 17 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 10 46 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 31 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 31 39 1 0 32 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 33 43 1 0 34 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 48 49 1 0 48 50 2 0 48 51 2 0 48 52 1 0 M CHG 2 4 -1 53 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 M SAL 1 2 29 30 M SBL 1 1 13 M SMT 1 ^Fmoc M SBV 1 13 0.7145 0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 M SAL 2 2 46 47 M SBL 2 1 33 M SMT 2 ^Fmoc M SBV 2 33 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674497 > ALDRICH > 14832 > - > - > - > - > 16253230 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.4209 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 12 8 1 0 13 12 1 0 14 13 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005900 > ALDRICH > P40506 > FLUKA > 79850 > - > - > 16253230 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 0.5646 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 4.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 5.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 3.6343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 3.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -5.0381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012870 > ALDRICH > G6600 > FLUKA > 50110 > - > - > 16253230 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 3.4292 -3.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -3.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 -2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -2.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -2.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -2.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -3.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 G 8 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038876 > ALDRICH > 84570 > - > - > - > - > 16253230 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 2.0699 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 0.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -0.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037794 > ALDRICH > 465216 > - > - > - > - > 16253230 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 2.5065 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 -2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -2.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 -2.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 -2.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -3.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -3.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -2.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -2.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -3.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -3.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 -3.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -2.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -2.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -2.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 5 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 G 14 5 Cbz M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 2 M SMT 1 Cbz M SBV 1 2 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042825 > ALDRICH > 96170 > - > - > - > - > 16253230 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 1.0089 1.1419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 3.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 1.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 -1.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -1.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 1.1390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 1 22 1 0 1 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 9 19 1 0 10 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151926 > ALDRICH > 47595 > - > - > - > - > 16253230 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.2496 -6.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -7.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5506 -7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -6.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -7.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -8.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 -6.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -7.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 -6.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -7.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 -6.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 -6.8310 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7949 -7.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -6.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -5.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -6.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -5.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 -7.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 14 19 2 0 0 0 0 8 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042761 > ALDRICH > 15423 > - > - > - > - > 16253230 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.2832 0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 3.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -0.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -3.2981 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064426 > ALDRICH > 299294 > FLUKA > 50055 > - > - > 16253230 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 0.6512 1.7609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 2.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 0.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 1.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 6 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 6 14 1 0 0 0 7 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 8 18 1 0 0 0 9 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037140 > ALDRICH > 47627 > - > - > - > - > 16253230 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.5396 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -0.5142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -0.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -0.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 0.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 2 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 2 0 0 0 7 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 7 8 9 10 11 12 13 M SBL 1 1 6 M SMT 1 Boc M SBV 1 6 -3.6038 4.7624 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037795 > ALDRICH > 15495 > - > - > - > - > 16253230 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.8201 -1.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 0.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002690 > ALDRICH > 15420 > - > - > - > - > 16253230 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.8201 -1.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 0.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002690 > ALDRICH > 134538 > - > - > - > - > 16253230 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.1450 -4.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 -4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -4.6076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 -3.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 -4.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -4.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -4.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -5.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037360 > ALDRICH > 47723 > - > - > - > - > 16253230 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.4982 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -0.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.2376 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 4 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002694 > ALDRICH > 106577 > FLUKA > 57892 > - > - > 16253230 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 0.6512 1.7609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 2.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -1.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 0.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 1.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 6 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 6 14 1 0 0 0 7 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 8 18 1 0 0 0 9 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037140 > ALDRICH > 335282 > - > - > - > - > 16253230 $$$$ 19 17 0 0 0 0 0 0 0 0 1 V2000 1.9000 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -6.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -5.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -5.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -6.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6417 -6.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -6.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -6.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -4.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -4.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 11 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 16 1 0 0 0 0 9 3 1 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 6 1 0 0 0 0 16 12 1 0 0 0 0 17 9 1 0 0 0 0 18 17 1 0 0 0 0 19 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862956 > ALDRICH > 15311 > - > - > - > - > 16253230 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008131 > SIGMA-ALDRICH > 410225 > ALDRICH > 241261 > FLUKA > 50052 > 16253230 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.7095 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.6436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 1 5 1 0 5 14 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 5 M SMT 1 ^Cbz M SBV 1 5 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002691 > ALDRICH > C7206 > FLUKA > 96160 > - > - > 16253230 $$$$ 35 38 0 0 0 0 0 0 0 0 1 V2000 -0.4944 -2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -3.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 -2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 -2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -0.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 -0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 -1.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 -3.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -3.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 2.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 1.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 2.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 3.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 3.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 0.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 1.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -1.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 3 15 1 0 15 16 1 0 8 32 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 17 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 18 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 19 29 1 0 20 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 1 34 1 0 34 35 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 15 M SMT 2 OCH3 M SBV 2 15 0.3560 0.2055 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 M SAL 3 2 32 33 M SBL 3 1 17 M SMT 3 Fmo^c M SBV 3 17 0.0957 -0.9381 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 34 35 M SBL 4 1 37 M SMT 4 ^OCH3 M SBV 4 37 0.3560 -0.6166 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09952622 > ALDRICH > 711640 > - > - > - > - > 16253230 $$$$