20 20 0 0 0 0 0 0 0 0 1 V2000 -2.1825 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 0.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -0.6675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -1.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 0.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 0.1504 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 1 1 0 6 1 1 0 7 6 1 0 8 7 1 0 6 9 1 0 7 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 2 0 14 19 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 Boc M SBV 1 14 -0.7132 -0.4089 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784424 > ALDRICH > 659819 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 1 V2000 0.8069 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3690 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0.3690 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.1724 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5276 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0897 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.4931 -1.6862 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8552 -0.3966 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00159503 > ALDRICH > 579289 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.6572 -5.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 -5.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 -6.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -7.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 -6.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 -6.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -7.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 6 7 2 0 0 0 0 8 5 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 6 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 1 3 2 0 0 0 0 11 16 1 0 0 0 0 G 14 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 13 M SDI 1 4 8.2000 -6.3600 7.9900 -6.0000 M SMT 1 OCH3 M SBV 1 13 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797396 > ALDRICH > 648469 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 6.6572 -5.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 -5.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 -6.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -7.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 -6.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 -6.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -7.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -7.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 6 7 2 0 0 0 0 8 5 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 6 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 1 3 2 0 0 0 0 11 16 1 0 0 0 0 3 4 1 0 0 0 0 16 17 3 0 0 0 0 G 14 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 12 M SDI 1 4 8.2000 -6.3600 7.9900 -6.0000 M SMT 1 OCH3 M SBV 1 12 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797401 > ALDRICH > 648477 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.3990 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -4.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -3.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 -3.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 -4.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7504 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014111 > ALDRICH > 667994 > - > - > - > - > 16267998 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1987 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 9 11 1 0 0 0 8 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00046113 > ALDRICH > 411760 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.6572 -5.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 -5.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 -6.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -7.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -6.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 -6.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 -6.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 6 7 2 0 0 0 0 8 5 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 G 15 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SDI 1 4 8.2000 -6.3600 7.9900 -6.0000 M SMT 1 OCH3 M SBV 1 15 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06739568 > ALDRICH > 648450 > - > - > - > - > 16267998 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 0.3393 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 0.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -0.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 0.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 -0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -0.0808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 -1.2051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 -1.5016 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 2 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 14 16 2 0 11 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 17 18 19 20 M SBL 1 1 18 M SMT 1 CF3 M SBV 1 18 -0.7104 0.4139 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07776879 > ALDRICH > 657891 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.1070 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 -0.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 1.2540 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 -0.4498 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 0.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -1.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 5 6 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00092311 > ALDRICH > 656291 > - > - > - > - > 16267998 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 6.0141 -4.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 -4.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 -5.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 -6.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2714 -5.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9858 -6.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -6.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -5.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -6.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -6.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -7.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -6.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -5.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4123 -6.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 -5.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4123 -6.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -7.3396 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9392 -8.1635 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6537 -6.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00551680 > ALDRICH > 639923 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0704 -0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -0.1868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 7 9 1 0 9 10 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -2.3638 1.6056 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052210 > ALDRICH > 586528 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 1 V2000 0.6931 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0.2483 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5000 -1.1483 0.0000 O 0 0 0 0 0 0 0 0 0 2.0759 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2310 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6724 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 2.4793 -1.9172 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0966 2.2345 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671504 > ALDRICH > 666599 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.6614 -2.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -2.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 -3.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 -3.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 -3.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5398 -4.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8612 -3.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 -3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 6 9 1 0 0 0 0 6 8 2 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 G 9 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.4400 -0.4000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04116374 > ALDRICH > 668028 > - > - > - > - > 16267998 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -2.5212 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 0.6048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 1.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 1.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 2 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068055 > ALDRICH > 656925 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.9056 -4.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -4.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 -5.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 -6.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 -5.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -6.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 -5.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -6.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -6.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 -7.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -6.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 -7.3563 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8304 -8.1804 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5448 -6.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9477 -5.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7327 -6.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 4 1 0 0 0 0 5 15 1 0 0 0 0 4 5 1 0 0 0 0 15 16 3 0 0 0 0 M CHG 2 12 1 13 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02127674 > ALDRICH > 639915 > - > - > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.8902 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 0.5711 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 1 6 1 0 6 7 3 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05865193 > ALDRICH > 634476 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.6667 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 -1.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 6 2 0 0 0 0 9 1 1 0 0 0 0 10 7 2 0 0 0 0 11 9 1 0 0 0 0 12 9 2 0 0 0 0 13 15 1 0 0 0 0 14 7 1 0 0 0 0 15 11 2 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 4 5 2 0 0 0 0 13 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192863 > ALDRICH > 631213 > - > - > - > - > 16267998 $$$$ 15 16 0 0 0 1 V2000 2.9542 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 3.7125 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 3.0417 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.2625 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 5.9000 -1.1542 0.0000 N 0 0 0 0 0 0 0 0 0 5.0792 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 3.8500 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 -1.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.1042 -2.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 7 3 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 9 10 1 0 0 0 10 5 2 0 0 0 11 13 1 0 0 0 12 5 1 0 0 0 13 12 2 0 0 0 14 9 1 0 0 0 15 11 1 0 0 0 4 8 2 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04196294 > ALDRICH > 631221 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1422 -0.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 9 1 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 3 0 0 0 0 G 15 7 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 0.0000 -0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664335 > ALDRICH > 596248 > - > - > - > - > 16267998 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.3958 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -0.9083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 7 9 2 0 0 0 0 10 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664273 > ALDRICH > 590770 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.7125 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 0.4333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 13 1 0 0 0 0 11 6 2 0 0 0 0 12 7 1 0 0 0 0 13 12 2 0 0 0 0 14 8 1 0 0 0 0 15 6 1 0 0 0 0 16 10 1 0 0 0 0 5 4 1 0 0 0 0 10 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02257992 > ALDRICH > 592773 > - > - > - > - > 16267998 $$$$ 18 19 0 0 0 1 V2000 0.0690 -0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 1.1138 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9966 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0.0690 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 2.1379 -0.2241 0.0000 O 0 0 0 0 0 0 0 0 0 1.4897 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1414 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0793 -2.0345 0.0000 C 0 0 0 0 0 0 0 0 0 1.1448 -1.9828 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.1241 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 2.6897 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1552 -1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2000 0.5517 0.0000 C 0 0 3 0 0 0 0 0 0 4.1655 -0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2759 -0.0483 0.0000 F 0 0 0 0 0 0 0 0 0 -3.7586 1.6517 0.0000 F 0 0 0 0 0 0 0 0 0 -2.5414 1.6207 0.0000 F 0 0 0 0 0 0 0 0 0 4.1655 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 7 13 1 0 0 0 10 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 14 18 2 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274242 > ALDRICH > 447765 > - > - > - > - > 16267998 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.3009 -0.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 1.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -0.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 1.2361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5752 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 7 19 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 G 19 7 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 19 20 21 22 M SBL 1 1 17 M SMT 1 CF3 M SBV 1 17 0.0000 -0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01312566 > ALDRICH > 588946 > - > - > - > - > 16267998 $$$$ 14 15 0 0 0 1 V2000 -0.1276 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1241 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 1.0483 -0.2414 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0931 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2345 -0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0276 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 1.7862 -1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 1.0862 -2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2448 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0483 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 3.0172 -1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1690 1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 4.2552 -1.2310 0.0000 N 0 0 0 0 0 0 0 0 0 -4.1862 2.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 9 12 2 0 0 0 11 13 3 0 0 0 12 14 1 0 0 0 7 8 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02256036 > ALDRICH > 588903 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.6572 -5.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 -5.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 -6.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -7.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -7.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -6.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 -6.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 -6.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 6 7 2 0 0 0 0 8 5 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 G 15 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SDI 1 4 8.2000 -6.3600 7.9900 -6.0000 M SMT 1 OCH3 M SBV 1 15 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797402 > ALDRICH > 648442 > - > - > - > - > 16267998 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.6034 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 6 12 2 0 0 0 8 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011566 > ALDRICH > 293466 > - > - > - > - > 16267998 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0958 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 0.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 5 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00173837 > ALDRICH > 433993 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.5198 -0.4059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 -1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 -0.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 -0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 1.7335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -1.5665 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 5 1 0 2 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 9 14 2 0 13 15 1 0 10 16 1 0 5 9 1 0 8 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04974102 > ALDRICH > 592676 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3102 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -0.1971 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -1.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 4 6 1 0 1 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003239 > ALDRICH > B67406 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.1396 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -0.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020961 > ALDRICH > 524964 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.4196 0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -0.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -0.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 7 8 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072599 > ALDRICH > 535877 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 7.6898 -4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 -4.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 -5.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1494 -5.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8555 -5.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6129 -5.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7004 -6.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2856 -5.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 -5.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -5.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -5.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -6.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -6.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 -6.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -7.6403 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -6.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -6.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 G 16 12 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00582198 > ALDRICH > 574120 > - > - > - > - > 16267998 $$$$ 15 16 0 0 0 1 V2000 -0.0414 -0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0310 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 1.1034 -0.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0172 -1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9310 1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1138 -0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 1.8345 -1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 1.1448 -2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9276 2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0.1448 1.8897 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.1138 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 3.0414 -1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0310 1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1897 -0.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.2586 -1.0621 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 11 14 1 0 0 0 12 15 3 0 0 0 7 8 2 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02256038 > ALDRICH > 574147 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0500 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -1.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -1.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 4 2 0 0 0 0 11 8 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 10 1 0 0 0 0 15 8 1 0 0 0 0 16 12 1 0 0 0 0 3 7 2 0 0 0 0 12 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860297 > ALDRICH > 574139 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0500 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -1.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -0.8042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 4 2 0 0 0 0 11 10 1 0 0 0 0 12 5 1 0 0 0 0 13 12 2 0 0 0 0 14 6 1 0 0 0 0 15 9 1 0 0 0 0 16 12 1 0 0 0 0 5 8 2 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00448045 > ALDRICH > 574112 > - > - > - > - > 16267998 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 6.9507 -5.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 -5.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -6.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4965 -6.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 -6.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9209 -6.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 -7.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 -5.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 -7.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 -6.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 -7.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 -7.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 -8.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 -4.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -4.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 -5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 -5.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 -8.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 -7.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1918 -4.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9529 -4.9341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -4.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -5.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 9 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 8 1 0 0 0 0 12 19 1 0 0 0 0 2 21 1 0 0 0 0 16 23 1 0 0 0 0 1 2 1 0 0 0 0 19 20 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 21 22 3 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 23 24 1 0 0 0 0 G 19 12 OCH3 G 21 2 CN G 23 16 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 19 20 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 0.7200 0.4200 M SAL 2 2 21 22 M SBL 2 1 17 M SMT 2 CN M SBV 2 17 -0.4300 -0.7300 M SAL 3 2 23 24 M SBL 3 1 18 M SMT 3 OCH3 M SBV 3 18 0.7800 -0.3000 M SDS EXP 3 1 2 3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00825568 > ALDRICH > 573027 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.2768 -0.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 0.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 6 4 1 0 3 7 2 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02752619 > ALDRICH > 560006 > - > - > - > - > 16267998 $$$$ 14 14 0 0 0 1 V2000 0.5306 -0.6080 0.0000 C 0 0 3 0 0 0 0 0 0 0.5306 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7849 -1.3745 0.0000 C 0 0 3 0 0 0 0 0 0 1.8535 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8438 1.7282 0.0000 C 0 0 3 0 0 0 0 0 0 -1.3523 -2.7710 0.0000 F 0 0 0 0 0 0 0 0 0 -2.0967 -0.6485 0.0000 F 0 0 0 0 0 0 0 0 0 -0.3906 -2.8631 0.0000 F 0 0 0 0 0 0 0 0 0 3.1653 -0.6080 0.0000 O 0 0 0 0 0 0 0 0 0 1.8535 -2.9037 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2492 3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0230 0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8079 3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2758 1.7282 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 2 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427206 > ALDRICH > 559377 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 12 2 1 0 0 0 0 12 13 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 12 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 G 16 12 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04974095 > ALDRICH > 588938 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.3125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -1.6458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 12 1 0 0 0 0 16 12 1 0 0 0 0 6 3 2 0 0 0 0 15 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02213561 > ALDRICH > 588911 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.0871 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 0.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 1.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -1.4318 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0649 -1.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -1.8429 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 4 12 1 0 0 0 0 6 14 1 0 0 0 0 10 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 G 15 10 NO2 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 0.0000 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00778533 > ALDRICH > 447781 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 7.0132 -5.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 -5.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4257 -4.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6007 -4.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 -5.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3951 -5.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1096 -5.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6313 -5.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 -5.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -5.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -6.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 -6.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6313 -6.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3951 -6.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -6.9528 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7687 -6.5384 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4832 -7.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 6 14 2 0 0 0 0 11 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00094261 > ALDRICH > 428558 > - > - > - > - > 16267998 $$$$ 15 16 0 0 0 1 V2000 0.1759 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9345 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 1.1414 -0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0.5379 1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8552 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1241 -1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 2.1241 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 1.7586 1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9655 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2655 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.2655 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2034 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 4.1379 0.9069 0.0000 O 0 0 0 0 0 0 0 0 0 3.5345 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3138 -1.2517 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 11 14 2 0 0 0 12 15 1 0 0 0 7 8 2 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216587 > ALDRICH > 428531 > - > - > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2107 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 -3.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 -2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 -3.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2207 -2.9934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 -3.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -3.1787 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7969 -2.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -3.6015 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 1 9 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 1 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 4 M SMT 1 NO2 M SBV 1 4 0.5600 0.1800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039564 > ALDRICH > 683752 > - > - > - > - > 16267998 $$$$ 20 22 0 0 0 1 V2000 0.6586 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.1966 -0.9414 0.0000 C 0 0 0 0 0 0 0 0 0 1.9241 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.0552 1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9034 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 1.2379 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 2.3103 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 2.6586 1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2828 1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0.6379 2.4655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0379 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8552 -2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 3.5138 -1.4414 0.0000 N 0 0 0 0 0 0 0 0 0 3.4931 2.3345 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0069 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0.0034 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1621 -1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9862 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3241 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1621 -2.9621 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 2 0 0 0 5 11 2 0 0 0 5 12 1 0 0 0 7 13 1 0 0 0 8 14 3 0 0 0 9 15 2 0 0 0 10 16 1 0 0 0 11 17 1 0 0 0 12 18 2 0 0 0 15 19 1 0 0 0 17 20 2 0 0 0 6 7 1 0 0 0 16 19 2 0 0 0 18 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274265 > ALDRICH > 452009 > - > - > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.2324 0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -0.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 7 6 1 0 8 7 1 0 9 8 1 0 8 10 2 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014516 > ALDRICH > 408271 > - > - > - > - > 16267998 $$$$ 14 15 0 0 0 1 V2000 0.2069 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1207 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 1.3621 -0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0.6414 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3483 -1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2207 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 2.5379 0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 2.1034 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7138 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2103 -2.0690 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.5483 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 3.9034 0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8310 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 4.2241 -1.1414 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 9 13 2 0 0 0 12 14 2 0 0 0 7 8 2 0 0 0 11 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216585 > ALDRICH > 428477 > - > - > - > - > 16267998 $$$$ 14 15 0 0 0 1 V2000 -0.4310 0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0.6517 -0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3586 -0.3897 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7897 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0.9069 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9552 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 2.6172 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 2.0034 -1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4000 -0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 2.8655 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2655 0.6862 0.0000 O 0 0 0 0 0 0 0 0 0 3.9621 -1.1069 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 7 8 2 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00195947 > ALDRICH > 428493 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.6808 -0.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -0.1686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 7 2 1 0 8 7 1 0 9 8 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014113 > ALDRICH > 525987 > - > - > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0266 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -0.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -0.9239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 -0.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020922 > ALDRICH > 541567 > - > - > - > - > 16267998 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.3880 -0.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 0.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 1 0 6 8 2 0 9 5 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00456304 > ALDRICH > 576301 > - > - > - > - > 16267998 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 7.4832 -3.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 -2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 -2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 -3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9950 -3.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 -3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 -2.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 -3.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -2.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 12 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003241 > ALDRICH > 138029 > - > - > - > - > 16267998 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.8199 -0.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014515 > ALDRICH > 409456 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.8754 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -0.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -0.1757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -0.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010685 > ALDRICH > 290769 > - > - > - > - > 16267998 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 5.1153 -5.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 -4.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7028 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 -4.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -5.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 -5.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2116 -4.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 -5.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 -4.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -5.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -5.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 -6.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -5.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 -3.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7292 -3.4625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -3.0792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -3.6625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 6 1 0 0 0 0 10 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 2 3 2 0 0 0 0 15 17 1 0 0 0 0 3 4 1 0 0 0 0 15 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02602847 > ALDRICH > 645540 > - > - > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0735 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 -3.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 -4.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -3.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -2.7454 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -2.6829 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -2.1992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 -2.2617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 -2.8079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -3.2917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11045454 > ALDRICH > 697672 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 6.7422 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1286 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 -2.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -1.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8339 -2.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -2.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -2.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -3.8131 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8182 -3.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -4.6450 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 4 13 1 0 0 0 0 10 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 G 15 10 NO2 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 12 M SDI 1 4 2.6700 -3.4900 2.8800 -3.8400 M SMT 1 NO2 M SBV 1 12 0.7200 0.4300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00124191 > ALDRICH > 428523 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.2357 -3.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7773 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 -1.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 -2.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7894 -3.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3747 -2.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 -2.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 -2.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 -3.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 -4.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 -3.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -4.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 -3.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 5 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 15 16 1 0 0 0 0 G 15 12 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 14 M SDI 1 4 2.8800 -3.8200 3.0900 -4.1700 M SMT 1 OCH3 M SBV 1 14 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03937477 > ALDRICH > 576298 > - > - > - > - > 16267998 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7827 0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -0.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -0.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 0.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 -1.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 2 0 2 6 1 0 6 7 1 0 4 8 1 0 4 9 1 0 8 10 1 0 8 11 2 0 9 12 1 0 10 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003221 > ALDRICH > 119180 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.1250 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -0.1583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3792 0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 5 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191881 > ALDRICH > 386278 > - > - > - > - > 16267998 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.7132 0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 0.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -1.2166 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8096 -0.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -1.6277 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 11 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 14 11 NO2 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 13 M SMT 1 NO2 M SBV 1 13 0.7200 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239351 > ALDRICH > 436933 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.5266 -0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 1 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075198 > ALDRICH > 340588 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7593 0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -0.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 0.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -0.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 2 7 1 0 6 8 1 0 6 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003232 > ALDRICH > 137316 > FLUKA > 66911 > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.4627 -0.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -0.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022478 > ALDRICH > 156116 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.3371 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 0.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 2 0 6 3 1 0 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003259 > ALDRICH > 186988 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0294 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -0.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003229 > SIGMA-ALDRICH > 319910 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 1 V2000 0.4793 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9241 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0.9103 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 1.2931 1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4276 -0.9414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7241 1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2759 -1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 2.2379 -1.4828 0.0000 N 0 0 0 0 0 0 0 0 0 2.2241 2.7034 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8034 -1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 3 0 0 0 5 10 1 0 0 0 5 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274264 > ALDRICH > 451991 > - > - > - > - > 16267998 $$$$ 18 19 0 0 0 1 V2000 0.7931 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1379 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 1.7069 -0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 1.1207 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0931 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1379 -1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 2.5862 0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 2.1966 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1103 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1690 -1.9448 0.0000 C 0 0 0 0 0 0 0 0 0 3.5172 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1276 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0552 0.3621 0.0000 C 0 0 3 0 0 0 0 0 0 4.4552 0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 3.5172 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4724 1.3276 0.0000 F 0 0 0 0 0 0 0 0 0 -4.0138 -0.1724 0.0000 F 0 0 0 0 0 0 0 0 0 -3.5552 1.3552 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 11 14 1 0 0 0 11 15 2 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 13 18 1 0 0 0 7 8 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274244 > ALDRICH > 447803 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.0963 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005346 > ALDRICH > 667730 > - > - > - > - > 16267998 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3020 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -0.5978 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0939 0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.0089 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0939 -0.5978 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0939 0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.0089 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 7 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 8 3 NO2 G 11 7 NO2 M CHG 4 8 1 10 -1 11 1 13 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 8 9 10 M SBL 1 1 3 M SMT 1 NO2 M SBV 1 3 0.7100 0.8200 M SAL 2 3 11 12 13 M SBL 2 1 4 M SMT 2 NO2 M SBV 2 4 -0.7200 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093916 > ALDRICH > 531650 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7591 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -0.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.2262 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 1 1 0 7 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010083 > ALDRICH > 292990 > - > - > - > - > 16267998 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4157 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 -0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 -0.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 -0.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -0.1262 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -0.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -0.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 8 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010081 > ALDRICH > 303437 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.8890 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075074 > ALDRICH > 336386 > - > - > - > - > 16267998 $$$$ 14 15 0 0 0 1 V2000 0.4931 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8483 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 1.3276 -1.1103 0.0000 O 0 0 0 0 0 0 0 0 0 1.2276 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5379 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5241 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 2.5793 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 2.5069 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8759 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8621 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 3.7034 -1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5517 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5379 2.3034 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.8828 -0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 11 14 2 0 0 0 7 8 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00214773 > ALDRICH > 428485 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.5464 -0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -1.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 1.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 0.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082181 > ALDRICH > 440728 > - > - > - > - > 16267998 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 1.1519 1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 0.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 0.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -0.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -1.2123 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0449 -0.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 -1.6234 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 12 5 1 0 0 0 0 8 11 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 10 1 2 0 0 0 0 1 2 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 G 16 12 NO2 M CHG 2 16 1 18 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 16 17 18 M SBL 1 1 15 M SMT 1 NO2 M SBV 1 15 -0.7200 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274246 > ALDRICH > 447838 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.7231 -5.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -5.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 -5.8654 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3043 -6.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 -5.8626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7473 -5.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 -6.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 -6.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 -6.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0780 -6.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 G 7 3 OCH3 G 9 5 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 7 8 M SBL 1 1 4 M SDI 1 4 5.0500 -5.8300 5.1800 -6.2200 M SMT 1 OCH3 M SBV 1 4 0.7900 0.2500 M SAL 2 2 9 10 M SBL 2 1 5 M SDI 2 4 6.9200 -6.3900 7.3200 -6.2500 M SMT 2 OCH3 M SBV 2 5 -0.2300 0.6900 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00126939 > ALDRICH > 392472 > - > - > - > - > 16267998 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.0167 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -2.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -2.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 -2.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -2.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 -2.3783 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6464 -2.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 -1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 -2.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5536 -2.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040971 > ALDRICH > 411248 > - > - > - > - > 16267998 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 0.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 2 1 0 9 8 1 0 3 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010283 > ALDRICH > 275255 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.8006 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -0.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 -0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.6861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003255 > ALDRICH > F19574 > - > - > - > - > 16267998 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.1142 -0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005374 > ALDRICH > H59109 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0672 -0.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 1.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 2 3 2 0 0 0 1 2 1 0 0 0 3 4 1 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 2 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -2.5770 3.0086 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014110 > ALDRICH > 667986 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3020 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 1.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 1 6 1 0 7 5 1 0 8 7 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04116373 > ALDRICH > 678589 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 11.4365 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8365 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6510 -1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1365 -1.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6219 -1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1314 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6611 -1.5186 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 -2.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 3 6 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03421416 > ALDRICH > 678570 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.1733 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 0.0189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 5 6 1 0 1 8 1 0 7 8 2 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03421418 > ALDRICH > 678597 > - > - > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7842 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 -1.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 -0.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 0.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 1.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 1 2 0 5 4 1 0 6 3 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 1 0 7 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134327 > ALDRICH > 367036 > - > - > - > - > 16267998 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.2450 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -0.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 0.7405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 0.7405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 8 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 t-Bu M SBV 1 11 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799499 > ALDRICH > 467049 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 1 V2000 0.4414 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7345 -0.9862 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0241 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8966 -0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4310 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 3.1517 -0.9724 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2552 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 3 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093782 > ALDRICH > 524778 > - > - > - > - > 16267998 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0830 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -0.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 0.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -0.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -0.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 0.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 -0.3538 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5315 0.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -0.9352 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 3 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 -9.9143 5.4152 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003225 > ALDRICH > 73340 > SIGMA > N9009 > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -1.2166 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3127 -0.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -1.6277 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 9 5 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 G 15 14 NO2 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 -0.7100 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216586 > ALDRICH > 428507 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 1 V2000 -0.4552 -0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0.7724 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7172 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4552 -2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 1.9552 -0.7172 0.0000 O 0 0 0 0 0 0 0 0 0 1.2000 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0379 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7241 1.5448 0.0000 C 0 0 3 0 0 0 0 0 0 -1.7931 -2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 3.1069 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0552 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0379 1.6310 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4724 2.2690 0.0000 F 0 0 0 0 0 0 0 0 0 -2.5103 2.5414 0.0000 F 0 0 0 0 0 0 0 0 0 4.3172 -0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 4.3172 -1.9931 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 8 14 1 0 0 0 8 15 1 0 0 0 10 16 1 0 0 0 16 17 2 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274240 > ALDRICH > 447749 > - > - > - > - > 16267998 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 0.9370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 0.6361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -0.4870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 6 1 0 8 7 1 0 6 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -2.9181 2.6018 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020935 > ALDRICH > 426016 > - > - > - > - > 16267998 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0792 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 3 2 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00223990 > ALDRICH > 477079 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.5682 -0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -1.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 0.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 1.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 6 10 2 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005348 > ALDRICH > 164542 > - > - > - > - > 16267998 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.6178 -1.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 0.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 -1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 3 6 1 0 5 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012330 > ALDRICH > 304158 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0294 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -0.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003229 > SIGMA-ALDRICH > 185914 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.8036 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -0.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 1.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 4 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075050 > ALDRICH > 335274 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 1 V2000 0.8069 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3690 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0.3690 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.1724 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5276 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0897 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.4931 -1.6862 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8552 -0.3966 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00159501 > ALDRICH > 433985 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7615 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003251 > ALDRICH > 166200 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.1244 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 -0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 -0.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -3.8111 7.1030 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003227 > ALDRICH > 138274 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 2 6 1 6 0 0 1 7 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075210 > ALDRICH > 340928 > - > - > - > - > 16267998 $$$$ 14 15 0 0 0 1 V2000 -0.4310 0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0.6655 -0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3793 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7862 1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 1.5345 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8966 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3069 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9414 1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 2.6310 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 1.9897 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4103 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 2.8586 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2690 0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 3.9586 -1.1759 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 7 8 2 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239387 > ALDRICH > 436925 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 2 7 1 0 5 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005368 > ALDRICH > 223700 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.8962 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 6 7 1 0 2 6 1 0 6 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075173 > ALDRICH > 339954 > - > - > - > - > 16267998 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.1411 -5.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8076 -6.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4733 -5.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 -5.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 -5.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 -6.0807 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2581 -6.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4303 -6.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 -5.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2151 -7.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -5.5280 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1836 -6.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 3 4 2 0 0 0 0 7 9 2 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 5 1 2 0 0 0 0 1 2 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 M CHG 2 6 1 11 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051956 > ALDRICH > 480509 > - > - > - > - > 16267998 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7235 0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0582 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 0.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 0.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 1.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 8 12 2 0 10 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00104796 > ALDRICH > 539848 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.8060 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -0.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 -0.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 6 M SMT 1 ^OCH3 M SBV 1 6 -6.5930 3.4822 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 -5.2350 3.0640 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005359 > ALDRICH > D137103 > FLUKA > 38821 > - > - > 16267998 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 0.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003233 > ALDRICH > 145424 > - > - > - > - > 16267998 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 7.4832 -3.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 -2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 -2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 -3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9950 -3.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 -3.0085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4732 -2.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 -3.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -2.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 12 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003246 > ALDRICH > 192651 > - > - > - > - > 16267998 $$$$ 13 14 0 0 0 1 V2000 -0.0138 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3655 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 1.1345 -0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0.4345 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4448 0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6448 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 1.8759 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8138 0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0103 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 3.6793 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0931 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 3.9897 -1.3655 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 9 12 2 0 0 0 11 13 2 0 0 0 7 8 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01910161 > ALDRICH > 526673 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 1 V2000 0.1414 -0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 1.1793 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9379 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0.1414 -1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 2.2034 -0.3379 0.0000 O 0 0 0 0 0 0 0 0 0 1.5483 1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0759 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0103 -2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 3.1828 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 2.7517 1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0897 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1310 0.4241 0.0000 C 0 0 3 0 0 0 0 0 0 4.2310 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2103 -0.1552 0.0000 F 0 0 0 0 0 0 0 0 0 -3.7034 1.5448 0.0000 F 0 0 0 0 0 0 0 0 0 -2.4759 1.5103 0.0000 F 0 0 0 0 0 0 0 0 0 4.2310 -1.4310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 2 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 16 1 0 0 0 13 17 2 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274241 > ALDRICH > 447757 > - > - > - > - > 16267998 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7544 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 -0.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 -0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -1.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 7 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039566 > ALDRICH > 233048 > - > - > - > - > 16267998 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.5515 -5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 -5.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -5.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -5.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 -6.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 -6.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -5.8551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -5.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 -7.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 -6.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -4.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0754 -6.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -6.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 10 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 G 12 8 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -0.6300 0.4000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192187 > ALDRICH > 407860 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.1035 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 0.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.2256 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3340 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -1.6367 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 4 13 1 0 0 0 0 12 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 G 15 12 NO2 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 -0.7100 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274243 > ALDRICH > 447773 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7250 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.1083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0542 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 10 1 0 0 0 0 7 1 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 5 4 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093935 > ALDRICH > 535885 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.4270 -2.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -1.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -2.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -2.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 -1.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005350 > ALDRICH > 163392 > FLUKA > 48003 > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 2 1 0 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005372 > ALDRICH > 185396 > FLUKA > 87380 > - > - > 16267998 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.8023 0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 -0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003248 > ALDRICH > M46845 > - > - > - > - > 16267998 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.0913 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 -0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -0.8019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 0.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 1.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -0.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 -1.2116 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0496 -0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -1.6226 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 12 1 0 0 0 0 4 16 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 G 16 4 NO2 M CHG 2 16 1 18 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 16 17 18 M SBL 1 1 15 M SMT 1 NO2 M SBV 1 15 -0.7100 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274245 > ALDRICH > 447811 > - > - > - > - > 16267998 $$$$ 15 16 0 0 0 1 V2000 0.4724 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7241 1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0.7793 -0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 1.7000 1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9207 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7241 2.7655 0.0000 C 0 0 0 0 0 0 0 0 0 2.1586 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 2.7103 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1172 1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9207 3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 2.8345 -2.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1172 2.7655 0.0000 C 0 0 0 0 0 0 0 0 0 2.1276 -3.2483 0.0000 O 0 0 0 0 0 0 0 0 0 4.2448 -2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3448 3.5034 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 11 14 2 0 0 0 12 15 1 0 0 0 7 8 2 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00448781 > ALDRICH > 578223 > - > - > - > - > 16267998 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 3.1185 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 0.1260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -0.1271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -0.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010082 > ALDRICH > 264768 > - > - > - > - > 16267998 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.8861 -5.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -4.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -4.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -5.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -6.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -5.8822 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6156 -6.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -5.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -5.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -5.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -6.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 -5.6563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1417 -5.4958 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 1 6 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 M CHG 2 12 -1 13 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003231 > ALDRICH > 183814 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.2750 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 4 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153893 > ALDRICH > 428469 > - > - > - > - > 16267998 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.8414 1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 6 10 1 0 10 11 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003245 > ALDRICH > 193011 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 1 V2000 0.3759 0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9448 0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0.3759 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9448 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7759 -1.4069 0.0000 O 0 0 0 0 0 0 0 0 0 1.5379 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 1.1621 2.4655 0.0000 O 0 0 0 0 0 0 0 0 0 2.8103 0.8207 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.1034 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00221073 > ALDRICH > 530638 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0164 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003256 > ALDRICH > F20602 > - > - > - > - > 16267998 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.4177 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 -0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 -1.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075047 > ALDRICH > 335118 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -0.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 2 1 0 7 6 1 0 8 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005360 > ALDRICH > 209929 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.1124 -0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 2 0 2 7 2 0 4 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012331 > ALDRICH > 305847 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -0.5978 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0234 0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.0089 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M CHG 2 6 1 8 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 6 7 8 M SBL 1 1 6 M SMT 1 NO2 M SBV 1 6 -0.8048 1.9680 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013442 > ALDRICH > 319740 > - > - > - > - > 16267998 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.4565 -6.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -6.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 -5.3411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0481 -5.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -6.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -6.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 -4.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -4.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -4.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -4.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -4.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 G 7 3 CH2(CH2)8CH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 5 M SMT 1 CH2(CH2)8CH3 M SBV 1 5 -0.4800 -0.6800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00506156 > ALDRICH > 512397 > - > - > - > - > 16267998 $$$$ 18 19 0 0 0 1 V2000 0.1345 -0.0207 0.0000 C 0 0 3 0 0 0 0 0 0 0.1448 1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1034 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 1.3690 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 1.3103 2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0069 2.2552 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1034 -2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3483 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 1.3690 -2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 2.6069 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0.8759 3.6103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5621 3.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0.1345 -2.8862 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3483 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3483 1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5897 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 2.6069 -2.8897 0.0000 N 0 0 0 0 0 0 0 0 0 3.8483 0.7034 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 6 12 1 0 0 0 7 13 1 0 0 0 7 14 1 0 0 0 8 15 1 0 0 0 8 16 2 0 0 0 9 17 1 0 0 0 10 18 3 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00101574 > ALDRICH > 451487 > - > - > - > - > 16267998 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 6 10 2 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 11 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005349 > ALDRICH > 129038 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 4.4667 -5.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -6.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 -6.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 -6.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -5.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -6.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 -6.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 4 6 1 0 0 0 0 6 7 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003223 > ALDRICH > 159573 > - > - > - > - > 16267998 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 0.9188 -0.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -0.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 -1.2159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 0.4313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1930 1.1432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 0.0202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 -0.2807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 G 16 11 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 16 17 18 19 M SBL 1 1 14 M SMT 1 CF3 M SBV 1 14 0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274247 > ALDRICH > 447846 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.8023 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 0.9668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 5 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010280 > ALDRICH > 441163 > - > - > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.4226 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -0.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 0.5066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 -0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -0.7287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 3 0 7 10 1 0 10 11 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -2.0345 2.0789 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 CN M SBV 2 10 -1.3241 0.8435 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00137623 > ALDRICH > 447366 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 1 V2000 1.0241 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1517 -0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0.5931 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 2.3897 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3034 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8724 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 2.7103 -1.4448 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6310 -0.1552 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02752599 > ALDRICH > 531456 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 2 0 2 7 1 0 2 8 1 0 5 9 1 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009614 > ALDRICH > 310603 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -0.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -0.5978 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7379 0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -1.0089 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -3.1729 1.7961 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00030600 > ALDRICH > 478717 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3492 -0.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 0.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -0.5978 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7286 0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 -1.0089 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 G 8 5 NO2 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 6 M SMT 1 NO2 M SBV 1 6 0.7000 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00272267 > ALDRICH > 433977 > - > - > - > - > 16267998 $$$$ 15 16 0 0 0 1 V2000 0.6655 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7655 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 1.5621 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 1.4379 1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4793 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4793 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 2.9207 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 2.9207 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9621 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7310 2.6931 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.9241 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 4.0724 -1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6724 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6207 -2.2103 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.0621 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 9 13 2 0 0 0 11 14 1 0 0 0 12 15 2 0 0 0 7 8 2 0 0 0 11 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00454841 > ALDRICH > 568309 > - > - > - > - > 16267998 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.6083 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -1.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 6 1 0 0 0 0 12 14 2 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 4 5 1 0 0 0 0 13 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00194276 > ALDRICH > 568295 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.6639 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -0.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 -0.8658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -0.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 6 5 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 7 M SMT 1 NCO M SBV 1 7 -2.4537 3.0814 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03180268 > ALDRICH > 567752 > - > - > - > - > 16267998 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 0.4035 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003219 > ALDRICH > 253170 > - > - > - > - > 16267998 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7404 1.0284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -0.2048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 G 11 8 CHF2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SMT 1 CHF2 M SBV 1 9 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03420652 > ALDRICH > 566527 > - > - > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.5242 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -2.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -2.9478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1262 -3.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 -2.9326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1837 -3.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -3.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 5 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082195 > ALDRICH > 410330 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.1231 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 0.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 5 2 0 4 6 1 0 3 7 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005352 > ALDRICH > 196398 > FLUKA > 48065 > - > - > 16267998 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.2333 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 0.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 0.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 6 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -7.4864 4.5815 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 -8.5569 4.7870 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012328 > ALDRICH > 317497 > FLUKA > 48057 > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.2750 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 6 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191545 > ALDRICH > 393509 > FLUKA > 66912 > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.2716 -0.1338 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 -0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -0.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 6 1 0 0 0 7 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011729 > ALDRICH > 308064 > FLUKA > 92739 > - > - > 16267998 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 1.7171 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 -0.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4597 0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 6 1 0 11 4 1 0 11 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010080 > ALDRICH > 264717 > - > - > - > - > 16267998 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.7297 -0.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 0.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -1.2038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 0.8558 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7060 0.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 0.4448 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 13 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 G 16 14 NO2 M CHG 2 16 1 18 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 16 17 18 M SBL 1 1 15 M SMT 1 NO2 M SBV 1 15 0.0000 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02629523 > ALDRICH > 567973 > - > - > - > - > 16267998 $$$$ 15 16 0 0 0 1 V2000 0.4345 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6793 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 1.4276 -0.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0.7966 1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8897 -1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5966 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 2.3931 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 1.9724 1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0172 -1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0.0138 -1.9034 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.7483 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 3.5448 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9483 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 4.3759 1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0759 -1.1621 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 7 8 2 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00141622 > ALDRICH > 567981 > - > - > - > - > 16267998 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 -0.4082 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003205 > ALDRICH > 482080 > FLUKA > 37298 > - > - > 16267998 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 -0.4082 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003205 > ALDRICH > 200018 > FLUKA > 37298 > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9498 -6.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6173 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0462 -6.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 -7.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -6.4341 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8846 -5.8844 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3262 -7.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003240 > ALDRICH > 155713 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003242 > ALDRICH > A16254 > FLUKA > 48200 > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.0963 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003257 > ALDRICH > F20807 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.2208 -0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 0.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 ^OCH3 M SBV 1 7 -4.6545 1.7464 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00071565 > ALDRICH > 360872 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3027 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077775 > ALDRICH > 48190 > - > - > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0385 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 -1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 0.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 3 6 1 0 0 0 5 7 1 0 0 0 8 1 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -6.5640 4.5385 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010303 > ALDRICH > 263621 > FLUKA > 40295 > - > - > 16267998 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 1.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 1.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 6 7 1 0 6 8 2 0 3 9 1 0 9 10 1 0 9 11 2 0 12 5 1 0 13 12 1 0 14 2 1 0 15 14 1 0 14 16 2 0 12 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005364 > ALDRICH > 144835 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 1 V2000 0.7207 -0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4517 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0.2828 1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 2.0586 -0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6276 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1138 1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 3.1552 0.1621 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0241 -0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143471 > ALDRICH > 415626 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.4137 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005369 > ALDRICH > D187208 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.4028 0.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -0.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003250 > ALDRICH > 177717 > FLUKA > 40290 > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3047 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -0.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 -0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 1.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 1.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 4 7 1 0 1 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010706 > ALDRICH > 40703 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3047 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -0.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 -0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 1.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 1.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 4 7 1 0 1 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010706 > ALDRICH > 322482 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022473 > ALDRICH > 341517 > FLUKA > 87375 > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.0471 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.1432 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 1 1 0 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003254 > ALDRICH > F20408 > FLUKA > 48140 > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.0471 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 1 1 0 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003258 > ALDRICH > F20009 > FLUKA > 48120 > - > - > 16267998 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.7157 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 0.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 5 11 1 0 5 12 1 0 9 13 1 0 1 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085214 > ALDRICH > 88298 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3143 -0.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 -0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003243 > ALDRICH > 299553 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.0471 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 1 1 0 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003252 > ALDRICH > 185930 > FLUKA > 48100 > RIEDEL > 62615 > 16267998 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.8050 0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005367 > SIGMA-ALDRICH > 69272 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.5083 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -1.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 1 0 6 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003236 > ALDRICH > 129852 > FLUKA > 48050 > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.7379 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -0.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 0.2260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -0.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 4 1 0 6 7 2 0 6 8 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 NHNH2 M SBV 1 8 -0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003235 > ALDRICH > 130443 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.2427 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 -3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -3.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -2.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6294 -3.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 -2.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -2.4728 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 4 6 2 0 0 0 0 1 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134273 > ALDRICH > 24700 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.3819 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -0.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 4 1 0 7 6 1 0 6 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003228 > ALDRICH > 149861 > FLUKA > 48030 > - > - > 16267998 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.8050 0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005367 > SIGMA-ALDRICH > 673277 > - > - > - > - > 16267998 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.1035 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -1.4318 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0485 -1.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 -1.8429 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 4 13 1 0 11 15 1 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 16 M SMT 1 NO2 M SBV 1 16 -5.8645 3.3897 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00046106 > ALDRICH > 428515 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.6226 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -0.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 0.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 2 0 6 3 1 0 7 6 1 0 8 1 1 0 9 8 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00030605 > ALDRICH > 186996 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 1 V2000 -0.9448 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3862 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0.5034 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7931 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2345 -1.2655 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7690 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0.9276 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 2.2966 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 3.3897 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 5 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085030 > ALDRICH > 440639 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.0471 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 1 1 0 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003252 > ALDRICH > F19906 > FLUKA > 48100 > RIEDEL > 62615 > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.2298 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 5 7 1 0 8 3 1 0 9 8 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010281 > ALDRICH > 302694 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3525 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 -1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 0.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -8.0722 3.5932 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003249 > ALDRICH > 224995 > - > - > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0268 0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -0.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -0.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 0.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003238 > ALDRICH > F20505 > FLUKA > 48000 > - > - > 16267998 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.2773 -0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 -0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 -0.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -0.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 1 0 1 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005376 > ALDRICH > 283754 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.8050 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -0.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 0.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 5 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010423 > ALDRICH > 277487 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.2878 -0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -0.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 1 5 2 0 2 6 2 0 3 7 2 0 4 8 1 0 6 9 1 0 3 10 1 0 8 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043051 > ALDRICH > 75850 > - > - > - > - > 16267998 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 2 6 1 0 5 7 1 0 7 8 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003220 > ALDRICH > D134104 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.2878 -0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -0.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 1 5 2 0 2 6 2 0 3 7 2 0 4 8 1 0 6 9 1 0 3 10 1 0 8 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042671 > ALDRICH > 75870 > - > - > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 2 1 0 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005373 > ALDRICH > 131911 > FLUKA > 87400 > - > - > 16267998 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 -2.7416 -1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 -2.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -1.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 -1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 -2.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 -1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 0.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 2.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 1.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 2.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 2.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 9 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 14 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 22 1 0 0 0 17 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00198008 > ALDRICH > T12807 > - > - > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.6774 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 0.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3427 0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -0.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 2 0 6 3 1 0 7 6 2 0 6 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003237 > ALDRICH > E28501 > FLUKA > 48010 > - > - > 16267998 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9595 -6.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0534 -6.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -7.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 -6.4341 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8945 -5.8856 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3361 -7.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003230 > ALDRICH > 170968 > FLUKA > 73329 > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 2 1 0 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005372 > ALDRICH > T12653 > FLUKA > 87380 > - > - > 16267998 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0522 -0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 0.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -1.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 1 0 8 5 1 0 9 8 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003234 > ALDRICH > H40807 > FLUKA > 55690 > - > - > 16267998 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 2 1 0 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005370 > ALDRICH > 87420 > - > - > - > - > 16267998 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 0.6674 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -0.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003222 > ALDRICH > F19558 > FLUKA > 47990 > RIEDEL > 62610 > 16267998 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.5021 -0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 0.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 -0.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 -0.9258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 0.9258 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005347 > ALDRICH > 176524 > FLUKA > 17107 > - > - > 16267998 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.3909 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003206 > ALDRICH > D105805 > FLUKA > 37320 > - > - > 16267998 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.1745 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010424 > ALDRICH > 278866 > FLUKA > 47995 > - > - > 16267998 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 0.6674 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 0.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -0.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003222 > ALDRICH > 185922 > FLUKA > 47990 > RIEDEL > 62610 > 16267998 $$$$