12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 7 10 2 0 0 0 2 11 1 0 0 0 11 12 1 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 ^OCH3 M SBV 1 11 -7.3132 3.1553 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009310 > ALDRICH > M24809 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.9113 -2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 -4.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 -4.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -4.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -5.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 3 12 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 G 10 4 OCH3 G 12 3 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SDI 1 4 5.7100 -4.1900 5.9200 -3.8400 M SMT 1 OCH3 M SBV 1 7 -0.7200 0.4200 M SAL 2 2 12 13 M SBL 2 1 8 M SDI 2 4 4.4100 -4.7000 4.8200 -4.7000 M SMT 2 OCH3 M SBV 2 8 0.0000 0.8200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008737 > ALDRICH > 156639 > FLUKA > 38558 > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003571 > ALDRICH > D138207 > FLUKA > 38871 > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014988 > ALDRICH > 454265 > FLUKA > 38872 > - > - > 16350757 $$$$ 11 12 0 0 0 1 V2000 -0.2379 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2379 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 1.1069 1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 1.1069 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 1.9241 0.2448 0.0000 C 0 0 3 0 0 0 0 0 0 -2.7655 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 1.5345 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7655 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 3.3310 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 5 7 1 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192303 > ALDRICH > 391743 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.4842 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 2 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013728 > ALDRICH > C119008 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.2509 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -6.7792 3.2581 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 -6.7792 4.0802 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008739 > ALDRICH > 161721 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4265 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 2 11 1 0 3 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00130260 > ALDRICH > 410659 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.3550 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -4.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -4.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -4.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -2.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -2.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -0.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4992 -2.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 -5.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 -5.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SDI 1 4 4.8600 -5.1100 5.2700 -5.1100 M SMT 1 OCH3 M SBV 1 10 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008773 > ALDRICH > 199176 > FLUKA > 64861 > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.7362 1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 7 2 0 4 6 1 0 2 5 1 0 5 6 1 0 7 10 1 0 8 9 2 0 4 9 1 0 4 10 2 0 3 11 1 0 2 12 1 0 3 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002394 > ALDRICH > 178519 > FLUKA > 56110 > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.8269 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 1.3795 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0146 -3.7353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001006 > ALDRICH > B61009 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3559 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 1.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 0.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 1 10 1 0 0 0 3 11 1 0 0 0 11 12 1 0 0 0 2 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -5.2587 3.2842 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 ^OCH3 M SBV 2 13 -4.9026 3.9008 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016684 > ALDRICH > G1411 > - > - > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 9 10 2 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276869 > ALDRICH > 665819 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4288 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 1.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003713 > ALDRICH > C96605 > FLUKA > 28698 > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.4994 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 5 1 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00018790 > ALDRICH > 546313 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.4357 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 9 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 -6.0771 5.2480 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003789 > ALDRICH > 183539 > FLUKA > 64996 > - > - > 16350757 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4238 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 7 12 2 0 3 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001684 > ALDRICH > H47003 > FLUKA > 59990 > - > - > 16350757 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 0.8155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.3076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -0.6085 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 2 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 7 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 4 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -7.3132 3.2574 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 11 12 13 14 M SBL 2 1 11 M SMT 2 CF3 M SBV 2 11 -5.8867 2.8449 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 15 16 M SBL 3 1 15 M SMT 3 OCH3 M SBV 3 15 -6.2452 3.0519 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00835330 > ALDRICH > 514659 > - > - > - > - > 16350757 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.4417 -7.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1000 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -5.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6833 -6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -6.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3792 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -6.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -7.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -5.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 4 2 0 0 0 0 1 10 1 1 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 5 4 1 0 0 0 0 7 5 1 0 0 0 0 5 13 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064160 > FLUKA > 21325 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.7657 1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 3.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -1.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 1.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008728 > ALDRICH > D129607 > SIGMA > D2056 > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7020 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -1.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -1.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 2 5 1 0 6 7 1 0 4 7 1 0 5 6 1 0 8 7 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001642 > ALDRICH > B92303 > FLUKA > 19830 > - > - > 16350757 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 7 12 2 0 6 13 1 0 3 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001685 > FLUKA > 37790 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.9616 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0793 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008790 > ALDRICH > B16003 > FLUKA > 13150 > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.3108 -6.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -7.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -7.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7387 -7.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7387 -6.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -5.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 -7.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0075 -6.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 -6.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 -5.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -5.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 -5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SDI 1 4 4.9200 -5.9200 4.7200 -6.2700 M SMT 1 OCH3 M SBV 1 11 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021232 > ALDRICH > 175250 > FLUKA > 64998 > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 6 7 2 0 3 8 2 0 5 9 1 0 4 10 1 0 1 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001604 > ALDRICH > D223204 > FLUKA > 44620 > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.6854 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8562 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1490 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 -2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 -3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1490 -2.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 3 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008776 > ALDRICH > 161268 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 7 10 2 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -6.2452 3.0996 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013557 > ALDRICH > 538760 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.6733 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 2.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 2.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 2 5 1 0 1 6 1 0 3 7 1 0 6 8 2 0 8 9 1 0 5 9 2 0 10 8 1 0 10 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008750 > ALDRICH > D8208 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.7625 -6.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5292 -5.7417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5250 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -7.4458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0083 -7.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -6.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -8.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 -8.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 1 8 1 6 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 7 4 1 0 0 0 0 5 4 1 0 0 0 0 4 11 1 1 0 0 0 2 1 1 0 0 0 0 5 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074738 > SIGMA-ALDRICH > 20506 > ALDRICH > 148075 > FLUKA > 21310 > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4830 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 3 8 2 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00666928 > ALDRICH > 429074 > - > - > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.0165 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 1 1 0 5 4 1 0 4 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 5 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001294 > ALDRICH > 125512 > - > - > - > - > 16350757 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 0.7134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.4096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -0.7106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 7 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 -3.0306 1.9780 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000425 > ALDRICH > 217042 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 1 V2000 -1.5207 -0.3414 0.0000 C 0 0 3 0 0 0 0 0 0 -0.2966 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5207 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5414 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0034 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0.9276 -0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2966 1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 2.1310 -1.0655 0.0000 N 0 0 3 0 0 0 0 0 0 0.9276 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2966 3.2172 0.0000 O 0 0 0 0 0 0 0 0 0 3.3552 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 2.1310 -2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 6 8 1 0 0 0 6 9 2 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134485 > ALDRICH > 379107 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2221 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 -3.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 7 8 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 7 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009262 > ALDRICH > 226750 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008771 > ALDRICH > 288810 > - > - > - > - > 16350757 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.9212 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -0.3002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 1.1238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 8 2 0 0 0 8 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 6 7 2 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 -5.3815 3.1532 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00099468 > ALDRICH > 514667 > - > - > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.4261 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -3.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 -3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 -3.0185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1833 -4.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 4 1 1 0 0 0 0 7 10 2 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00156725 > ALDRICH > 391271 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3145 1.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 2.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -2.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192268 > ALDRICH > 392529 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.2695 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 -0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -0.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 1 9 2 0 7 10 2 0 4 11 1 1 3 12 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003772 > ALDRICH > 220841 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.2866 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 2.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -2.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 2 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 7 8 9 10 11 M SBL 1 1 7 M SMT 1 CH2(CH2)3CH3 M SBV 1 7 -0.6131 0.5520 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036631 > ALDRICH > 365343 > - > - > - > - > 16350757 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -0.7957 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 -0.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 0.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -1.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 1.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 5 8 1 0 7 9 1 0 8 9 1 0 9 10 1 0 10 3 1 0 9 11 1 1 5 12 1 6 1 13 1 6 3 14 1 1 8 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192211 > ALDRICH > 423807 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.5146 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 7 10 1 0 0 0 3 11 1 0 0 0 11 12 1 0 0 0 2 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -6.2452 3.0519 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 ^OCH3 M SBV 2 13 -7.3132 3.2574 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000197 > ALDRICH > 199486 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.8554 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 12 13 1 0 0 0 11 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040869 > ALDRICH > 534226 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7286 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000397 > ALDRICH > 193798 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -5.8712 4.3594 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 ^OCH3 M SBV 2 13 -6.2272 3.7428 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017241 > ALDRICH > H9904 > - > - > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.4261 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -3.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 -3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 -3.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -4.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 4 1 1 0 0 0 0 7 10 2 0 0 0 0 5 6 1 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00275729 > ALDRICH > 423734 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.3083 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 -1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -2.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 -2.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 5 8 1 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 1 5 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 2 4 2 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008779 > ALDRICH > 147885 > FLUKA > 11960 > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3724 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 1 0 5 1 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 3 2 0 2 11 2 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001295 > ALDRICH > C64207 > - > - > - > - > 16350757 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 7 12 2 0 9 13 1 0 8 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019526 > ALDRICH > 523429 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.3083 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 -1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -2.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 -2.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 5 8 1 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 1 5 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 2 4 2 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008779 > ALDRICH > 241091 > FLUKA > 11960 > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.6486 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 1 0 7 9 2 0 3 10 1 0 11 12 2 0 12 13 1 0 13 2 1 0 12 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051781 > ALDRICH > 680346 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.6069 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 0.5146 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 0.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 7 10 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -7.1352 3.8740 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 OCH3 M SBV 2 13 -6.4232 3.0519 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000198 > ALDRICH > 104582 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1447 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 11 7 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001007 > ALDRICH > C43609 > - > - > - > - > 16350757 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.9932 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.5482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 8 11 2 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -6.3619 3.4446 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09836228 > ALDRICH > 685542 > - > - > - > - > 16350757 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 7 12 2 0 9 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00629301 > ALDRICH > 510300 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0692 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 6 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00466185 > ALDRICH > 682675 > - > - > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.8197 -0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 -0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 0.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 7 10 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04038993 > SIGMA > 53896 > - > - > - > - > 16350757 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -0.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 4 10 1 0 10 11 1 0 11 12 1 0 12 5 1 0 12 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01925052 > ALDRICH > 657573 > - > - > - > - > 16350757 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.2540 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 5 6 7 8 9 10 11 M SBL 1 1 4 M SMT 1 CH2(CH2)5CH3 M SBV 1 4 -1.9141 2.1774 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009554 > ALDRICH > 268194 > FLUKA > 04010 > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.9130 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -3.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -4.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -3.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -4.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -5.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -2.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 5 12 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 G 10 3 OCH3 G 12 5 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SDI 1 4 4.4200 -4.7000 4.8200 -4.7000 M SMT 1 OCH3 M SBV 1 7 0.0000 0.8200 M SAL 2 2 12 13 M SBL 2 1 8 M SDI 2 4 5.9200 -2.8000 5.7100 -2.4400 M SMT 2 OCH3 M SBV 2 8 -0.7200 -0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008727 > ALDRICH > D129402 > FLUKA > 38552 > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.9616 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -4.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -2.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009397 > ALDRICH > 124338 > FLUKA > 20770 > - > - > 16350757 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -1.3537 0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 -0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 0.8252 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 0.9741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -0.9741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 -0.9253 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 0.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 0.4528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 -0.6446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 -0.9425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 -0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 2 10 1 0 2 11 1 0 4 12 2 0 6 13 2 0 3 14 1 0 3 15 1 0 3 16 1 0 7 17 1 0 7 18 1 0 7 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000435 > ALDRICH > 175161 > - > - > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001697 > ALDRICH > 155063 > - > - > - > - > 16350757 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 9 12 1 0 8 13 1 0 7 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001677 > ALDRICH > D67200 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0103 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 1.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -1.0765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -0.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 1 7 2 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 10 11 1 0 0 0 3 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075587 > ALDRICH > 373745 > - > - > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001727 > ALDRICH > T19208 > FLUKA > 87665 > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.4261 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -3.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 -3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 -3.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -4.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 4 1 1 0 0 0 0 7 10 2 0 0 0 0 5 6 1 0 0 0 0 4 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015759 > ALDRICH > 433047 > - > - > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001688 > ALDRICH > T19003 > FLUKA > 87661 > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 3.3250 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001731 > ALDRICH > 110272 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.9193 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 -3.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 -3.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 -3.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 -3.2190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9585 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 -2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -2.9190 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00089999 > ALDRICH > 667188 > - > - > - > - > 16350757 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 3.6125 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6290 -3.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1353 -3.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -2.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -2.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -4.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1322 -2.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 6 0 0 0 1 2 1 0 0 0 0 10 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064175 > ALDRICH > 156655 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 5 13 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -6.2452 3.0519 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 CH3^O M SBV 2 12 -6.2452 3.8740 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008729 > ALDRICH > 300748 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.1793 -3.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2186 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2186 -3.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -3.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 -3.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 -3.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 -2.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 -3.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 1 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00099462 > ALDRICH > 678422 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7012 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7779 -3.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2975 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 7 8 2 0 0 0 0 9 2 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009312 > ALDRICH > 517925 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.2759 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -2.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -4.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -4.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -4.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -2.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -2.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -2.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -2.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 1 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017655 > ALDRICH > 391794 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7603 0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 2.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 2.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -2.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 -0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 -1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008770 > ALDRICH > 213985 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 3.9130 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -3.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -4.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -3.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -2.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 10 12 2 0 0 0 0 G 10 5 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 5.9200 -2.8000 5.7100 -2.4400 M SMT 1 OCH3 M SBV 1 8 -0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008733 > ALDRICH > 242039 > FLUKA > 31535 > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7939 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -0.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -0.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 3 0 0 0 0 G 11 10 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00126350 > ALDRICH > 667269 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 5 11 2 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239388 > ALDRICH > 639885 > - > - > - > - > 16350757 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.3140 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -1.5785 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -0.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -0.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 1.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 0.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 11 2 1 0 11 3 1 1 12 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 11 12 1 0 6 13 1 6 4 14 1 1 8 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321097 > ALDRICH > 678686 > - > - > - > - > 16350757 $$$$ 11 13 0 0 0 0 0 0 0 0 1 V2000 -1.4507 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 0.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 5 6 1 0 7 8 1 0 3 7 1 0 2 9 1 0 6 10 1 0 10 8 1 0 8 9 1 0 10 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074737 > ALDRICH > 429783 > FLUKA > 01825 > - > - > 16350757 $$$$ 11 13 0 0 0 0 0 0 0 0 1 V2000 -1.4507 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 0.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 5 6 1 0 7 8 1 0 3 7 1 0 2 9 1 0 6 10 1 0 10 8 1 0 8 9 1 0 10 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074737 > ALDRICH > 146048 > FLUKA > 01825 > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0777 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 5 6 1 0 0 0 4 6 1 0 0 0 3 5 1 0 0 0 4 7 1 0 0 0 2 8 2 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00062998 > ALDRICH > 63680 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.2234 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -0.4683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 7 10 2 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 ^CF3 M SBV 1 11 -7.1076 3.0996 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039231 > ALDRICH > 469343 > - > - > - > - > 16350757 $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 -3.0482 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 -0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -1.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -0.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -1.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 -1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 5 2 1 0 2 3 1 0 3 4 1 0 4 1 1 0 1 6 1 0 6 5 1 0 1 7 1 6 7 8 1 0 7 9 1 0 5 10 1 6 3 12 2 0 2 11 1 1 13 17 1 0 17 14 1 0 14 15 1 0 15 16 1 0 16 13 1 0 13 18 1 0 18 17 1 0 13 19 1 6 19 20 1 0 19 21 1 0 17 22 1 6 15 24 2 0 14 23 1 6 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00135597 > ALDRICH > 89230 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 10 3 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017262 > ALDRICH > 549592 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3311 2.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 0.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 -0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 0.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 1.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059582 > ALDRICH > 469521 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 3.9113 -2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -4.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -4.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7681 -3.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008740 > ALDRICH > 158984 > FLUKA > 31536 > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 0.8986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 0.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 2 1 0 0 0 2 5 2 0 0 0 4 6 2 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 3 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 8 13 1 0 0 0 11 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075125 > ALDRICH > 338230 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0316 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 1.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 -0.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -0.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 3 5 1 0 3 6 1 0 3 7 1 0 1 8 1 0 2 9 1 0 10 11 1 0 8 11 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009696 > ALDRICH > 237396 > - > - > - > - > 16350757 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 1.7549 1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 1.9605 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3529 1.2105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0540 3.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 3.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7399 1.9605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -3.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -3.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02660632 > ALDRICH > 534145 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 9 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008786 > ALDRICH > B11907 > FLUKA > 12830 > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 2 0 0 0 3 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 9 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001582 > ALDRICH > C5009 > FLUKA > 68254 > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0692 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 4 11 1 0 0 0 12 7 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04974092 > ALDRICH > 579203 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7120 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 6 11 1 0 11 12 1 0 12 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664258 > ALDRICH > 579181 > - > - > - > - > 16350757 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7170 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 0.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 1.5356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 9 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 ^CF3 M SBV 1 10 -6.6012 3.9775 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 14 15 16 17 M SBL 2 1 14 M SMT 2 CF3 M SBV 2 14 -5.8892 2.7443 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009910 > ALDRICH > 263362 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 10 8 1 0 0 0 8 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 2 5 1 0 0 0 5 9 1 0 0 0 9 6 1 0 0 0 6 7 1 0 0 0 7 3 1 0 0 0 10 11 1 0 0 0 7 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00156670 > ALDRICH > 480576 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 -0.7106 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000124 > ALDRICH > B69204 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9575 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 -4.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 -1.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 3 9 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008743 > ALDRICH > 137235 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7311 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 7 10 2 0 0 0 3 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -6.9034 2.7443 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039227 > ALDRICH > 538698 > - > - > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 9 11 1 0 0 0 1 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00195574 > ALDRICH > 546402 > - > - > - > - > 16350757 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 0.1529 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 0.0036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8778 -0.7084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 0.4146 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 0.7156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 G 13 3 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00511276 > ALDRICH > 574708 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.2200 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 -3.1979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8180 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008917 > ALDRICH > 130362 > FLUKA > 59730 > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 5 8 1 0 2 9 1 0 9 10 1 0 8 11 1 0 8 12 2 0 4 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00100624 > ALDRICH > 579173 > - > - > - > - > 16350757 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.9892 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -1.1378 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 1.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 0.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 1 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 5 9 1 0 0 0 1 10 1 0 0 0 7 11 2 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -4.9619 4.7103 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784346 > ALDRICH > 638781 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.4994 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 5 1 0 0 0 8 13 1 0 0 0 11 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039883 > ALDRICH > 546364 > - > - > - > - > 16350757 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2283 -6.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 -7.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 -7.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 -7.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 -6.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 -6.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 -5.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 -4.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -4.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 -6.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -3.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -8.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -8.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 G 12 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 0.0000 0.8300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04037453 > ALDRICH > 592250 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3492 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 0.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 6 12 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784339 > ALDRICH > 595349 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.5340 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 1 0 3 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 ^OCH3 M SBV 2 13 0.3560 -0.2055 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017243 > ALDRICH > 630586 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 10 11 1 0 6 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001693 > ALDRICH > 219975 > FLUKA > 56505 > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3421 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 -1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 2 0 3 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369719 > ALDRICH > 635006 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8207 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 7 12 2 0 0 0 9 13 2 0 0 0 10 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02181201 > ALDRICH > 533092 > - > - > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.4994 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 5 1 0 0 0 8 13 1 0 0 0 11 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00235254 > ALDRICH > 546429 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.7814 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 -3.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 -2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -3.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 -3.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 -3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 2 11 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 7 10 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 11 12 1 0 0 0 0 G 11 2 CH3S M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 4 M SMT 1 CH3S M SBV 1 4 0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276783 > ALDRICH > 656143 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 6 11 2 0 3 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001676 > ALDRICH > 152757 > FLUKA > 70370 > RIEDEL > 64727 > 16350757 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.7957 -7.2012 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5773 -7.6972 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9565 -7.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 -6.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 -4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -6.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 -6.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 -5.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 10 13 2 0 0 0 0 6 14 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06008300 > ALDRICH > 640670 > - > - > - > - > 16350757 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 9 10 2 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00032996 > ALDRICH > 656801 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.9616 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 -3.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009315 > ALDRICH > 137227 > FLUKA > 03120 > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7805 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 5 10 1 0 10 11 2 0 9 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001698 > ALDRICH > 346616 > FLUKA > 70360 > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.6919 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 6 1 0 1 4 1 0 3 5 2 0 1 6 1 0 3 7 1 0 2 8 1 0 2 9 1 0 1 10 1 0 1 11 1 0 2 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001640 > ALDRICH > T21105 > FLUKA > 87790 > - > - > 16350757 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3186 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 3.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 1.2786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001005 > ALDRICH > 363448 > FLUKA > 24070 > - > - > 16350757 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 8 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 6 10 2 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 5 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -6.1445 5.4295 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 OCH3 M SBV 2 13 -6.1445 4.6073 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008748 > ALDRICH > D134406 > FLUKA > 38766 > - > - > 16350757 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.7825 1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -2.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 2 11 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 3 M SMT 1 CH3(CH2)6CH^2 M SBV 1 3 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009571 > ALDRICH > 196207 > FLUKA > 68230 > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 8 11 1 0 4 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788443 > ALDRICH > 636207 > - > - > - > - > 16350757 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 9 10 2 0 0 0 1 11 1 0 0 0 6 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____701858 > ALDRICH > 701858 > - > - > - > - > 16350757 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 3.9596 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -4.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -2.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0380 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0380 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 2 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006823 > ALDRICH > 179027 > - > - > - > - > 16350757 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.1422 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 4 5 1 0 4 6 2 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059386 > ALDRICH > 688827 > - > - > - > - > 16350757 $$$$