10 10 0 0 0 0 0 0 0 0 1 V2000 5.5648 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -4.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -5.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -5.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 8 1 1 0 0 0 0 7 9 1 0 0 0 0 1 2 3 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015546 > ALDRICH > 642843 > - > - > - > - > 16317497 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 7 9 1 0 2 10 1 0 10 11 3 0 6 12 1 0 12 13 2 0 12 14 1 0 M CHG 4 7 1 9 -1 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 7 M SMT 1 ^NO2 M SBV 1 7 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 CN M SBV 2 10 -0.7120 -0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 12 13 14 M SBL 3 1 12 M SMT 3 NO2 M SBV 3 12 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007228 > ALDRICH > D195006 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 10 11 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -5.9052 5.9111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013289 > ALDRICH > 328200 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6172 -6.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -7.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -7.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -7.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -6.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -6.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -5.2444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -6.0653 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7542 -5.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 -6.4764 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 7 8 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 7 6 CN G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 7 8 M SBL 1 1 3 M SDI 1 4 5.5300 -5.5100 5.1200 -5.5100 M SMT 1 CN M SBV 1 3 0.0000 -0.8200 M SAL 2 3 9 10 11 M SBL 2 1 4 M SDI 2 4 6.6100 -6.3700 6.4000 -6.0200 M SMT 2 NO2 M SBV 2 4 -0.7200 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007044 > ALDRICH > 73060 > - > - > - > - > 16317497 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 7.1301 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 -3.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -3.1583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 3 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013834 > ALDRICH > 392278 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.5913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 2 8 1 0 4 9 1 0 6 10 1 0 10 11 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074948 > ALDRICH > 331732 > - > - > - > - > 16317497 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4940 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 2 3 4 5 6 7 M SBL 1 1 1 M SMT 1 CCH2CH2CH2CN M SBV 1 1 -0.7982 2.9275 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001978 > ALDRICH > 271349 > - > - > - > - > 16317497 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -4.4965 0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -0.5749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151804 > ALDRICH > 510432 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4409 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 5 8 1 0 8 9 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001796 > ALDRICH > B58202 > - > - > - > - > 16317497 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8470 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 1.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040444 > ALDRICH > 168041 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.1255 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 1 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -6.4881 5.1376 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631434 > ALDRICH > 548693 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.8195 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -5.3371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -5.3371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -4.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -3.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 2 1 2 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001780 > ALDRICH > 188182 > - > - > - > - > 16317497 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.8209 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 -7.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 -6.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 -6.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 -5.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 -5.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 -7.9805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -7.1669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2274 -7.1669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -5.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2274 -5.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 -3.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 6 4 2 0 0 0 0 5 1 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 2 3 2 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 12 13 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001775 > ALDRICH > 196711 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.1255 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 1 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -3.9530 7.3964 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010311 > ALDRICH > 290203 > - > - > - > - > 16317497 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.3823 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -0.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 -0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -0.5326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 2 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 6 10 1 0 0 0 10 11 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -5.0214 4.1252 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239390 > ALDRICH > 443050 > - > - > - > - > 16317497 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 4.9909 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 -2.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -3.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 -3.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 -2.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8214 -2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 -2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 -3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4204 -3.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 -2.8812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 9 3 1 0 0 0 0 7 10 1 0 0 0 0 10 11 3 0 0 0 0 4 12 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075424 > ALDRICH > 348945 > - > - > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1986 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 7 1 0 0 0 6 8 1 0 0 0 8 9 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -5.9527 3.0343 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045643 > ALDRICH > 530913 > - > - > - > - > 16317497 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0151 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 0.5635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 0.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 1 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -3.1178 2.2314 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060285 > ALDRICH > 560200 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.0773 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -4.0562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -3.4573 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 -2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2322 -2.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 9 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 G 9 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07782076 > ALDRICH > 678899 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 1 9 1 0 0 0 6 10 1 0 0 0 10 11 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -4.2539 4.8612 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042399 > ALDRICH > 548103 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.8470 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 0.6211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.8410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 1.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015477 > ALDRICH > 429856 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.5913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 3 8 1 0 6 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016436 > ALDRICH > 538396 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 6 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -4.0820 3.8056 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017106 > ALDRICH > 174335 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.5648 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -4.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -5.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -7.2292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 8 1 1 0 0 0 0 7 9 1 0 0 0 0 1 2 3 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683869 > ALDRICH > 642924 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 1 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -5.3036 4.0634 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00277872 > ALDRICH > 639877 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4815 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 3 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -3.7504 6.7089 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016372 > ALDRICH > 527793 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0166 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 6 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -5.2436 5.0760 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052917 > ALDRICH > 519596 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4815 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -6.2184 4.3577 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664717 > ALDRICH > 94579 > - > - > - > - > 16317497 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7695 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4815 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 0.6188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0551 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6569 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 3 0 0 0 1 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 3 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -3.3392 6.9337 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 10 11 12 M SBL 2 1 10 M SMT 2 ^NO2 M SBV 2 10 -4.7632 6.9337 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 13 14 15 M SBL 3 1 13 M SMT 3 NO2 M SBV 3 13 -4.0512 5.7005 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007067 > ALDRICH > C38958 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.8179 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8571 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8571 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -3.7573 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 -2.5594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 8 1 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 G 8 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079761 > ALDRICH > 681172 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.1255 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 1 10 1 0 0 0 5 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -3.0936 6.2362 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040187 > ALDRICH > 337196 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.1606 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6802 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6802 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7176 -3.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 -2.5594 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7176 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 -2.5594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 9 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 G 9 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143428 > ALDRICH > 697184 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 1 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -2.4543 3.5736 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094225 > ALDRICH > 552453 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4815 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -1.2346 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -2.8910 4.7695 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015478 > ALDRICH > 519359 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -5.6904 5.9784 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015431 > ALDRICH > 376582 > - > - > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 2.1448 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 9 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001956 > ALDRICH > 317306 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4910 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 1.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -1.9202 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 1.9201 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 -0.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002153 > ALDRICH > 233005 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7671 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6594 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 6 8 1 0 0 0 8 9 3 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -4.6346 4.9274 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 10 11 12 M SBL 2 1 10 M SMT 2 NO2 M SBV 2 10 -4.6346 3.6942 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007203 > ALDRICH > 142255 > - > - > - > - > 16317497 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4480 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 0.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039503 > ALDRICH > 404896 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 1 V2000 -0.9448 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2414 -1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2414 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3828 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1931 -1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 1.1931 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8241 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1.9103 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3517 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 3 0 0 0 5 8 2 0 0 0 8 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051310 > ALDRICH > 579157 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 1 8 1 0 5 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001800 > ALDRICH > 139394 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.2207 -2.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 -2.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7354 -3.7786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -2.5671 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7420 -2.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -2.2971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 9 1 1 0 0 0 0 9 10 3 0 0 0 0 G 9 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.5300 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143424 > ALDRICH > 465259 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.1112 -2.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -2.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 -3.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -3.7633 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -2.5496 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6347 -2.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 -2.2826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 9 1 1 0 0 0 0 9 10 3 0 0 0 0 G 9 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.5300 -0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00142875 > ALDRICH > 532754 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.1255 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 2 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -4.2538 6.1259 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009826 > ALDRICH > 264326 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.2702 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 0.7756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -2.7517 3.5990 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143264 > ALDRICH > 465240 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7695 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4815 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 8 9 3 0 0 0 1 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -1.8353 4.3835 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 10 11 12 M SBL 2 1 10 M SMT 2 ^NO2 M SBV 2 10 -3.2593 4.3835 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007292 > ALDRICH > 135712 > - > - > - > - > 16317497 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 1 8 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001975 > ALDRICH > D77001 > - > - > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.4672 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 1.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -0.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -0.6621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 1.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 3 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001853 > ALDRICH > 144444 > - > - > - > - > 16317497 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 1 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -3.4439 2.9906 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 11 12 13 M SBL 2 1 11 M SMT 2 ^NO2 M SBV 2 11 -4.8677 2.9899 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054185 > ALDRICH > 516929 > - > - > - > - > 16317497 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.7144 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 0.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 3 6 1 0 5 7 1 0 6 8 1 0 1 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040558 > ALDRICH > 378615 > - > - > - > - > 16317497 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.7848 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 CN M SBV 1 5 -3.1625 4.5382 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00067056 > ALDRICH > 511404 > - > - > - > - > 16317497 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.1360 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 1 2 3 4 5 6 7 M SMT 1 CH3(CH2)3CH2CN M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001979 > ALDRICH > 166650 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -4.6161 5.7822 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011666 > ALDRICH > 264334 > - > - > - > - > 16317497 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.0681 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 -0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -0.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 -1.3853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 2.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 3 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001852 > ALDRICH > 159263 > - > - > - > - > 16317497 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.2134 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -1.4025 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -2.2261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 2.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 1.3086 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8100 1.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 0.4864 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 1 8 1 0 5 9 1 0 9 10 3 0 4 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.4711 -1.6805 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 11 12 13 M SBL 2 1 11 M SMT 2 NO2 M SBV 2 11 1.3114 -1.0625 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00728596 > ALDRICH > 525596 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.1255 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 3 9 1 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -3.4803 6.7704 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012286 > ALDRICH > 303178 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.5240 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 0.0496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -6.5868 5.0082 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003818 > ALDRICH > 326186 > - > - > - > - > 16317497 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 8 3 0 9 10 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01695421 > ALDRICH > 484717 > - > - > - > - > 16317497 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 3 0 0 0 5 7 3 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001875 > ALDRICH > 427519 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.1788 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 5 8 1 0 6 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042523 > ALDRICH > 344265 > - > - > - > - > 16317497 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 3.3168 -3.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -4.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -4.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3561 -4.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3561 -3.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -3.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -3.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -3.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -4.6875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8739 -4.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3561 -4.9865 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7990 -4.6875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7990 -4.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -4.9865 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 2 12 1 0 0 0 0 1 2 1 0 0 0 0 7 8 3 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 5 7 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 9 4 NO2 G 7 5 CN G 12 2 NO2 M CHG 4 9 1 11 -1 12 1 14 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 3 9 10 11 M SBL 1 1 1 M SMT 1 NO2 M SBV 1 1 -0.5200 0.3000 M SAL 2 2 7 8 M SBL 2 1 12 M SMT 2 CN M SBV 2 12 -0.5200 -0.3000 M SAL 3 3 12 13 14 M SBL 3 1 2 M SMT 3 NO2 M SBV 3 2 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00465665 > ALDRICH > 527696 > - > - > - > - > 16317497 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.5546 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 -6.8673 3.8937 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001888 > ALDRICH > 121800 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3580 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.8007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.6344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 1.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 2 0 5 7 2 0 2 6 1 0 4 7 1 0 5 8 1 0 3 5 1 0 1 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -14.2471 10.4267 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035927 > ALDRICH > 405280 > - > - > - > - > 16317497 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 4 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.4111 -0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209573 > ALDRICH > 349615 > - > - > - > - > 16317497 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 6 8 1 0 3 9 1 0 4 10 1 0 5 11 1 0 2 12 1 0 12 13 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007645 > ALDRICH > 247944 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 3 8 1 0 6 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052185 > ALDRICH > 346071 > - > - > - > - > 16317497 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 4.9177 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -3.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 -3.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -2.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 -2.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7135 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1156 -3.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 5 6 3 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 7 8 3 0 0 0 0 G 5 2 CN G 7 4 CN M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 5 6 M SBL 1 1 5 M SMT 1 CN M SBV 1 5 -0.3000 -0.5200 M SAL 2 2 7 8 M SBL 2 1 2 M SMT 2 CN M SBV 2 2 -0.3000 -0.5100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001869 > ALDRICH > 125547 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0166 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 6 10 1 0 0 0 10 11 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -4.5561 4.8612 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013288 > ALDRICH > 328952 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6029 -6.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -7.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 -6.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -5.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3135 -4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -4.9041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -7.3848 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4637 -6.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 -8.2126 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 9 1 0 0 0 0 1 2 2 0 0 0 0 7 8 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 7 6 CN G 9 4 NO2 M CHG 2 9 1 11 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 7 8 M SBL 1 1 3 M SDI 1 4 5.5100 -5.1700 5.1000 -5.1700 M SMT 1 CN M SBV 1 3 0.0000 -0.8300 M SAL 2 3 9 10 11 M SBL 2 1 4 M SDI 2 4 6.4000 -7.4100 6.6100 -7.0600 M SMT 2 NO2 M SBV 2 4 -0.7300 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007194 > ALDRICH > 167746 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.1255 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0154 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0154 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 5 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -3.3085 5.2171 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 CN M SBV 2 11 -3.3085 6.4503 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007286 > ALDRICH > 115614 > - > - > - > - > 16317497 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 4.8938 -3.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -3.3214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9094 -3.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4172 -3.3214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3074 -3.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9241 -3.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3387 -3.6143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4172 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 -2.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8161 -2.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 6 7 3 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 8 9 3 0 0 0 0 6 4 1 0 0 0 0 1 5 3 0 0 0 0 10 11 3 0 0 0 0 G 6 4 CN G 8 4 CN G 10 2 CN M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 6 7 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.5100 0.2900 M SAL 2 2 8 9 M SBL 2 1 1 M SMT 2 CN M SBV 2 1 0.0000 -0.5900 M SAL 3 2 10 11 M SBL 3 1 2 M SMT 3 CN M SBV 3 2 0.0000 -0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134417 > ALDRICH > 375713 > - > - > - > - > 16317497 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 3 8 1 0 0 0 2 9 1 0 0 0 1 10 1 0 0 0 6 11 1 0 0 0 5 12 1 0 0 0 12 13 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -2.6181 3.7197 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075282 > ALDRICH > 344052 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -5.1318 4.6650 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019741 > ALDRICH > 529044 > - > - > - > - > 16317497 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0698 0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -0.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -0.2619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 2 0 6 2 1 0 6 7 1 0 7 8 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001398 > ALDRICH > 121630 > - > - > - > - > 16317497 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 2 7 1 0 0 0 5 6 3 0 0 0 7 8 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001964 > ALDRICH > D77206 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4815 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 3 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -3.9652 5.2050 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009976 > ALDRICH > 263524 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 5 8 1 0 0 0 8 9 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -3.7138 5.2236 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079762 > ALDRICH > 529036 > - > - > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.5368 -0.4111 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 8 9 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054923 > ALDRICH > 407852 > FLUKA > 19910 > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.8480 -0.4111 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 1 2 3 4 5 6 7 8 9 M SMT 1 BrCH2(CH2)4CH2CN M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001982 > ALDRICH > 242470 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.0291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.6180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 1 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001777 > ALDRICH > 248037 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.9737 -5.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -6.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -6.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -7.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -6.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -6.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -4.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -4.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -8.0601 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 2 1 2 0 0 0 0 7 8 3 0 0 0 0 1 3 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001813 > ALDRICH > 115622 > FLUKA > 23650 > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 6 8 1 0 3 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192177 > ALDRICH > 417440 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 1 V2000 -0.2345 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0.9379 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4138 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2345 2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0.9379 -0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4138 -0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2345 3.7897 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2345 -1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 2.1207 -1.6345 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2345 -2.9897 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 3 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 8 10 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055432 > ALDRICH > 571512 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 6 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -3.5572 4.0204 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042206 > ALDRICH > 569305 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3021 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -5.0848 5.6282 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001811 > ALDRICH > B58407 > FLUKA > 16380 > - > - > 16317497 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.8122 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 -1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 1.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -0.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 3 4 1 0 5 1 1 1 5 6 3 0 7 2 1 6 7 8 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 5 M SMT 1 CN M SCL 1 M SBV 1 5 0.0000 -0.7995 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 7 8 M SBL 2 1 7 M SMT 2 CN M SCL 2 M SBV 2 7 -0.7993 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00221717 > ALDRICH > 28691 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0526 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 8 9 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -4.7547 5.1548 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001772 > ALDRICH > B58008 > FLUKA > 16378 > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.3090 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -7.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -6.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 -6.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 -6.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -6.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7438 -5.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 -7.4140 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1521 -7.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -8.2376 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3085 -4.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 -4.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 2 5 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 1 3 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 11 12 3 0 0 0 0 G 8 6 NO2 G 11 1 CN M CHG 2 8 1 10 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 8 9 10 M SBL 1 1 4 M SDI 1 4 5.0000 -7.0900 5.2100 -7.4400 M SMT 1 NO2 M SBV 1 4 0.7200 0.4200 M SAL 2 2 11 12 M SBL 2 1 5 M SDI 2 4 6.5100 -5.2000 6.1000 -5.2000 M SMT 2 CN M SBV 2 5 0.0000 -0.8300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007362 > ALDRICH > 153494 > FLUKA > 28535 > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.8195 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -4.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -3.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -6.9583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 2 1 2 0 0 0 0 7 8 3 0 0 0 0 1 3 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001798 > ALDRICH > C24809 > FLUKA > 23640 > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.8195 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -5.3371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -4.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -3.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 5 7 2 0 0 0 0 1 8 1 0 0 0 0 2 1 2 0 0 0 0 8 9 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001779 > ALDRICH > C24795 > FLUKA > 23638 > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 0.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 0.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 3 0 0 0 0 7 9 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001960 > ALDRICH > C91204 > FLUKA > 75962 > - > - > 16317497 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0537 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 5 6 1 0 1 7 1 0 7 8 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -14.7550 10.7040 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013772 > ALDRICH > 29252 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.9938 -5.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 -5.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 -6.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 -6.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 -5.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 -7.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 -8.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -4.7732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 4 6 2 0 0 0 0 3 6 1 0 0 0 0 7 6 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 3 0 0 0 0 G 8 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 6.1900 -5.0400 5.7800 -5.0400 M SMT 1 CN M SBV 1 7 0.0100 -0.8100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007821 > ALDRICH > 147753 > FLUKA > 07010 > - > - > 16317497 $$$$ 9 9 0 0 0 1 V2000 0.5552 0.0103 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6828 0.7241 0.0000 C 0 0 1 0 0 0 0 0 0 0.5552 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 1.7759 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9207 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6828 2.1483 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6828 -2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 2.9966 1.4724 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9207 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 4 8 3 0 0 0 5 9 1 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00145422 > FLUKA > 55160 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.6464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 2 11 1 0 11 12 3 0 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 CN M SBV 2 11 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070775 > ALDRICH > 344575 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 5 8 1 0 0 0 4 9 1 0 0 0 6 10 1 0 0 0 10 11 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -4.2539 4.4501 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012287 > ALDRICH > 310883 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.9737 -5.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -6.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -6.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -7.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -6.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -6.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -4.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -4.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -8.0601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 2 1 2 0 0 0 0 7 8 3 0 0 0 0 1 3 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001812 > ALDRICH > 139416 > FLUKA > 46680 > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.6441 -6.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -6.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -7.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 -7.6254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -7.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -6.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 -7.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -5.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 -5.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 3 0 0 0 0 G 8 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 5.8400 -5.4900 5.4300 -5.4900 M SMT 1 CN M SBV 1 7 0.0100 -0.8100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007756 > ALDRICH > 164771 > FLUKA > 07002 > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.6199 -6.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 -6.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0236 -6.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 -6.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 -7.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 -7.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 -7.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4435 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 G 8 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 5.8200 -5.5500 5.4100 -5.5400 M SMT 1 CN M SBV 1 7 -0.0100 -0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007631 > ALDRICH > A89901 > FLUKA > 07001 > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.9685 -0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -0.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 -0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 1.4946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 3 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001854 > ALDRICH > E6200 > FLUKA > 02760 > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3415 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -1.6286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -1.2291 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0536 -0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -1.6402 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3604 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 1.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 2 5 2 0 2 6 1 0 4 7 2 0 5 7 1 0 1 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 3 0 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -12.9385 8.7980 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 CN M SBV 2 11 -13.6391 10.4325 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016987 > ALDRICH > 380059 > FLUKA > 25520 > - > - > 16317497 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 6 7 3 0 0 0 4 8 3 0 0 0 1 9 3 0 0 0 5 10 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001850 > FLUKA > 87120 > - > - > - > - > 16317497 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.3352 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 1.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 6 7 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 -5.7406 5.9054 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013741 > ALDRICH > 366471 > FLUKA > 29720 > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 7.8098 -2.8572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 -3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 -3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -3.4551 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 -3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 -3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 -2.8572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013829 > ALDRICH > 88590 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3580 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.8007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 1.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 2 0 5 7 2 0 2 6 1 0 4 7 1 0 5 8 1 0 3 5 1 0 1 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -14.2471 10.4267 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035926 > ALDRICH > 279013 > FLUKA > 07390 > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.8195 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -5.3371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -5.3371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -4.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -3.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 2 1 2 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001781 > ALDRICH > D57558 > FLUKA > 35380 > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.8168 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -4.0552 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -2.2583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9718 -2.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 9 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 G 9 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797753 > ALDRICH > 676012 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.8195 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -5.3371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -5.3371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -6.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -4.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -3.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 2 1 2 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001778 > ALDRICH > 186783 > FLUKA > 36912 > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.8466 -5.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 -4.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -5.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -5.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -4.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -5.5566 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2830 -3.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 1 2 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 8 9 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001773 > ALDRICH > 196649 > FLUKA > 46675 > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 2.9349 1.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 1.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 3 0 2 3 3 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 3 4 5 6 7 8 9 M SBL 1 2 1 2 M SMT 1 CCH2(CH2)3CH2^C M SBV 1 1 0.8250 0.0000 M SBV 1 2 -1.3451 2.1202 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001980 > ALDRICH > D79004 > FLUKA > 80530 > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2648 -5.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -6.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 -7.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -6.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -5.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 -5.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -4.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8018 -4.7006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 -7.9967 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6902 -8.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -8.4078 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 9 1 0 0 0 0 1 2 2 0 0 0 0 7 8 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 7 6 CN G 9 3 NO2 M CHG 2 9 1 11 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 7 8 M SBL 1 1 3 M SDI 1 4 6.1700 -4.9700 5.7700 -4.9600 M SMT 1 CN M SBV 1 3 0.0000 -0.8200 M SAL 2 3 9 10 11 M SBL 2 1 4 M SDI 2 4 5.7700 -7.7200 6.1700 -7.7200 M SMT 2 NO2 M SBV 2 4 0.0000 0.8200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007279 > ALDRICH > N12007 > FLUKA > 73080 > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 2 8 1 0 0 0 8 9 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -3.6991 5.4800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001797 > ALDRICH > 235822 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3536 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 -0.6185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -1.4256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 1.4256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 5 6 1 0 3 6 2 0 4 5 2 0 5 7 1 0 4 8 1 0 1 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7046 -0.4068 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017089 > ALDRICH > 653837 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6172 -6.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -7.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -7.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -7.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -6.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -6.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -5.2444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -6.0653 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7542 -5.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 -6.4764 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 7 8 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 7 6 CN G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 7 8 M SBL 1 1 3 M SDI 1 4 5.5300 -5.5100 5.1200 -5.5100 M SMT 1 CN M SBV 1 3 0.0000 -0.8200 M SAL 2 3 9 10 11 M SBL 2 1 4 M SDI 2 4 6.6100 -6.3700 6.4000 -6.0200 M SMT 2 NO2 M SBV 2 4 -0.7200 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007044 > ALDRICH > N11809 > - > - > - > - > 16317497 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4132 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 6 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 3 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 CN M SBV 2 12 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00126957 > ALDRICH > 642835 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.5648 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -4.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -7.2292 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -5.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 8 1 1 0 0 0 0 4 9 1 0 0 0 0 1 2 3 0 0 0 0 7 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00158946 > ALDRICH > 642827 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 6 8 1 0 4 9 1 0 2 10 1 0 10 11 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00158947 > ALDRICH > 642819 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.5648 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -4.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -7.2319 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -8.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 8 1 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861386 > ALDRICH > 642770 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 -1.2377 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0579 -0.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -1.6488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3546 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 1.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 6 1 0 3 5 1 0 6 5 2 0 1 4 2 0 7 5 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 11 12 3 0 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -14.5043 8.8353 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 CN M SBV 2 11 -15.2149 10.4812 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013373 > ALDRICH > 324698 > FLUKA > 08857 > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.5648 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -4.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -7.2292 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -7.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -5.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 8 1 1 0 0 0 0 4 9 1 0 0 0 0 1 2 3 0 0 0 0 6 10 1 0 0 0 0 3 4 2 0 0 0 0 7 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00179571 > ALDRICH > 642800 > - > - > - > - > 16317497 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.5648 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -4.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -8.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -7.2292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -7.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 5 9 1 0 0 0 0 8 1 1 0 0 0 0 1 2 3 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017341 > ALDRICH > 642797 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3034 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 2 9 1 0 0 0 9 10 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -4.1838 4.7495 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00723901 > ALDRICH > 653845 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.1255 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 2 8 1 0 5 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -2.9002 6.3221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039964 > ALDRICH > 657123 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3560 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 2 8 1 0 6 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08705269 > ALDRICH > 669202 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.1255 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 1 8 1 0 5 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -2.6158 4.7860 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03407967 > ALDRICH > 655171 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 4 7 1 0 5 8 1 0 8 9 3 0 2 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 10 11 12 M SBL 2 1 10 M SMT 2 ^NO2 M SBV 2 10 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042299 > ALDRICH > 544221 > - > - > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.0121 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 -3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 2.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 0.5741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010208 > ALDRICH > 262382 > FLUKA > 80937 > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.6481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 1.6481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 3 7 1 0 4 8 1 0 6 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -10.9583 9.8788 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016379 > ALDRICH > 532177 > FLUKA > 08309 > - > - > 16317497 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.1672 -6.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 -6.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 -6.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -5.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -6.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4853 -6.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 -7.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -8.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 -5.8068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -5.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 7 8 3 0 0 0 0 1 5 1 0 0 0 0 5 9 3 0 0 0 0 3 6 1 0 0 0 0 6 10 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001851 > ALDRICH > 107417 > FLUKA > 09570 > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 1 0 0 0 8 9 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -5.7958 5.8337 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043982 > ALDRICH > 370460 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.8940 -6.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -7.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -7.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -7.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -6.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -6.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -6.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 -4.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002145 > ALDRICH > 141038 > FLUKA > 54795 > - > - > 16317497 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.0786 -1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 0.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -0.6822 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 -0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 4 2 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 2 11 1 0 0 0 11 6 1 0 0 0 10 1 1 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003272 > FLUKA > 91656 > - > - > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.2648 -5.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -6.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 -7.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -6.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -5.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 -5.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 -8.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -4.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -4.2779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002312 > ALDRICH > C94009 > FLUKA > 54797 > - > - > 16317497 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.4550 -5.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -6.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 -6.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 -6.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 -5.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 -5.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 -6.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1697 -4.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -4.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002252 > ALDRICH > C93800 > FLUKA > 54796 > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.4111 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 4 8 1 0 2 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -4.7784 5.2658 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143096 > ALDRICH > 652563 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 3.4314 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -3.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -2.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 -3.3010 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 -2.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5864 -2.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 -2.1031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9136 -1.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -2.4021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 8 1 0 0 0 0 1 10 1 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 8 5 CN G 10 1 NO2 M CHG 2 10 1 12 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 3 M SMT 1 CN M SBV 1 3 -0.5200 -0.3000 M SAL 2 3 10 11 12 M SBL 2 1 4 M SMT 2 NO2 M SBV 2 4 0.5100 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00234249 > ALDRICH > 701238 > - > - > - > - > 16317497 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.1668 -2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 -3.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 -3.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -3.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -3.4052 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7237 -2.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1258 -2.2068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 -4.0042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2043 -4.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -4.3031 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 8 5 1 0 0 0 0 3 10 1 0 0 0 0 2 7 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 8 5 CN G 10 3 NO2 M CHG 2 10 1 12 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 3 M SMT 1 CN M SBV 1 3 -0.5200 -0.3000 M SAL 2 3 10 11 12 M SBL 2 1 4 M SMT 2 NO2 M SBV 2 4 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00982006 > ALDRICH > 701246 > - > - > - > - > 16317497 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.3172 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 1 9 1 0 9 10 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001941 > ALDRICH > 691283 > - > - > - > - > 16317497 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.0869 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 7 3 0 3 8 2 0 6 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00071550 > ALDRICH > 691070 > - > - > - > - > 16317497 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7309 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 3 8 2 0 0 0 1 9 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013817 > ALDRICH > 691186 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.1208 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -3.3441 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 -2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8259 -3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 -2.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8259 -3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 -3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 -3.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 6 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 3 0 0 0 0 G 9 7 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -0.5100 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052586 > ALDRICH > 697044 > - > - > - > - > 16317497 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.8106 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -3.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -4.0583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 -2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 -2.2615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 9 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 G 9 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11042854 > ALDRICH > 697192 > - > - > - > - > 16317497 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.4780 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 0.5610 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.1499 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -0.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 0.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 7 1 0 2 5 1 0 2 9 1 0 1 6 1 0 7 8 3 0 9 10 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072483 > FLUKA > 34392 > - > - > - > - > 16317497 $$$$