17 16 0 0 0 0 0 0 0 0 1 V2000 5.6909 -3.1164 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -3.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -3.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -2.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 -2.1085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8048 -3.6308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7030 -2.7005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6866 -3.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -4.1284 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2173 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 -4.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -4.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 -3.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 -2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5537 -2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 0 0 0 0 6 11 1 0 0 0 0 1 3 1 0 0 0 0 9 12 1 0 0 0 0 1 4 1 0 0 0 0 9 13 1 0 0 0 0 4 5 1 0 0 0 0 7 14 1 0 0 0 0 3 6 1 0 0 0 0 7 15 1 0 0 0 0 2 7 1 0 0 0 0 5 16 1 0 0 0 0 1 8 1 0 0 0 0 5 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008871 > ALDRICH > 687502 > FLUKA > 87560 > - > - > 16253989 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.6909 -3.1164 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -3.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -3.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -2.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 -2.1085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8048 -3.6308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7030 -2.7005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6866 -3.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -4.1284 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2173 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 -4.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -4.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 -3.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 -2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5537 -2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 0 0 0 0 6 11 1 0 0 0 0 1 3 1 0 0 0 0 9 12 1 0 0 0 0 1 4 1 0 0 0 0 9 13 1 0 0 0 0 4 5 1 0 0 0 0 7 14 1 0 0 0 0 3 6 1 0 0 0 0 7 15 1 0 0 0 0 2 7 1 0 0 0 0 5 16 1 0 0 0 0 1 8 1 0 0 0 0 5 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008871 > ALDRICH > 205273 > FLUKA > 87560 > - > - > 16253989 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 5.0398 -5.1603 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 -5.7314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 -4.2493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -5.7226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011266 > ALDRICH > 220973 > - > - > - > - > 16253989 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 5.0398 -5.1603 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 -5.7314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 -4.2493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -5.7226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011266 > ALDRICH > 514381 > - > - > - > - > 16253989 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 4.1160 -2.3001 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -2.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -2.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151301 > SIGMA-ALDRICH > 209279 > - > - > - > - > 16253989 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.6909 -3.1164 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -3.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -3.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -2.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 -2.1085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8048 -3.6308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7030 -2.7005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6866 -3.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -4.1284 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2173 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 -4.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -4.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 -3.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 -2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5537 -2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 0 0 0 0 6 11 1 0 0 0 0 1 3 1 0 0 0 0 9 12 1 0 0 0 0 1 4 1 0 0 0 0 9 13 1 0 0 0 0 4 5 1 0 0 0 0 7 14 1 0 0 0 0 3 6 1 0 0 0 0 7 15 1 0 0 0 0 2 7 1 0 0 0 0 5 16 1 0 0 0 0 1 8 1 0 0 0 0 5 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008871 > ALDRICH > 377996 > FLUKA > 87560 > - > - > 16253989 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 3.8593 -3.0713 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2094 -3.9358 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -4.2251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0169 -4.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.7458 0.0000 Sr 0 2 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 2 1 0 0 0 0 M CHG 3 1 -1 3 -1 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049554 > ALDRICH > 638161 > - > - > - > - > 16253989 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 3.8593 -3.0713 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2094 -3.9358 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -4.2251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0169 -4.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.7458 0.0000 Sr 0 2 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 2 1 0 0 0 0 M CHG 3 1 -1 3 -1 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049554 > ALDRICH > 517011 > - > - > - > - > 16253989 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 3.8593 -3.0713 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2094 -3.9358 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -4.2251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0169 -4.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.7458 0.0000 Sr 0 2 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 2 1 0 0 0 0 M CHG 3 1 -1 3 -1 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049554 > ALDRICH > 634689 > - > - > - > - > 16253989 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 3.8593 -3.0713 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2094 -3.9358 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -4.2251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0169 -4.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.7458 0.0000 Sr 0 2 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 2 1 0 0 0 0 M CHG 3 1 -1 3 -1 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049554 > ALDRICH > 396141 > - > - > - > - > 16253989 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -2.4879 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.4949 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.4949 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036278 > ALDRICH > 481033 > - > - > - > - > 16253989 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 TiO2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011269 > ALDRICH > 204730 > FLUKA > 53450 > - > - > 16253989 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 TiO2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011269 > ALDRICH > 204757 > FLUKA > 53450 > - > - > 16253989 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 TiO2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011269 > ALDRICH > 224227 > FLUKA > 53450 > - > - > 16253989 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.2229 -0.9399 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -0.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -0.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3209 -0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9189 -0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -3.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 -3.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4189 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4729 -0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00081864 > ALDRICH > 510718 > - > - > - > - > 16253989 $$$$ 23 32 0 0 0 0 0 0 0 0 1 V2000 0.6854 -0.2707 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 2.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 -1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -3.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -3.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 4.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 3.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -0.2707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -0.2707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049153 > ALDRICH > 493619 > - > - > - > - > 16253989 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 5.8500 -3.4166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0125 -3.2416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3917 -2.7041 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -2.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3584 -2.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9334 -2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -4.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -2.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 10 1 1 0 0 0 0 5 4 1 0 0 0 0 5 9 1 0 0 0 0 3 6 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 14 13 1 0 0 0 0 4 2 1 0 0 0 0 5 7 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 19 18 1 0 0 0 0 M RAD 8 11 2 12 2 13 2 14 2 15 2 16 2 17 2 18 2 M RAD 2 19 2 20 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00213464 > ALDRICH > 346926 > - > - > - > - > 16253989 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.5125 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -6.0250 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -6.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -6.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -6.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 4 1 0 0 0 0 12 3 1 0 0 0 0 13 2 1 0 0 0 0 14 1 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 9 1 0 0 0 0 4 3 1 0 0 0 0 M RAD 5 1 2 2 2 3 2 4 2 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00269850 > ALDRICH > 479578 > - > - > - > - > 16253989 $$$$ 41 40 0 0 0 0 0 0 0 0 1 V2000 0.1030 0.3299 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 1.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 0.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 0.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0980 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3970 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8970 1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8919 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1909 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0929 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3919 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6909 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 -2.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -3.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 -0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 -0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01319156 > ALDRICH > 511080 > - > - > - > - > 16253989 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 5.9542 -6.1042 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -7.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3792 -4.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5917 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -6.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -6.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -8.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -8.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -6.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -7.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 5 1 0 0 0 0 15 4 1 0 0 0 0 16 5 1 0 0 0 0 17 4 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 17 1 0 0 0 0 21 16 1 0 0 0 0 21 18 1 0 0 0 0 19 20 1 0 0 0 0 M RAD 8 4 2 5 2 14 2 15 2 16 2 17 2 18 2 19 2 M RAD 2 20 2 21 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01073774 > ALDRICH > 483621 > - > - > - > - > 16253989 $$$$ 9 6 0 0 0 0 0 0 0 0 1 V2000 -0.0312 0.4641 0.0000 Ti 0 6 0 0 0 0 0 0 0 0 0 0 -0.6146 1.0474 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 1.2891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 1.0474 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 0.2505 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 -0.3609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 0.0516 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -1.2891 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 -0.8047 -1.2031 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011380 > ALDRICH > 308382 > FLUKA > 60324 > - > - > 16253989 $$$$ 37 36 0 0 0 0 0 0 0 0 1 V2000 -0.4649 0.4998 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 0.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 0.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 3.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 2.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 1.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 3.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 2.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 3.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 2.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8809 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -2.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -3.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0149 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8809 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015264 > ALDRICH > 333484 > FLUKA > 87596 > - > - > 16253989 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.6583 -6.9250 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -7.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -7.4292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -7.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -5.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -5.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 -5.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -4.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -6.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 -6.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 -4.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 -3.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 2 1 1 0 0 0 0 9 12 1 0 0 0 0 3 1 1 0 0 0 0 5 13 1 0 0 0 0 4 1 1 0 0 0 0 6 14 1 0 0 0 0 M RAD 5 5 2 6 2 7 2 8 2 9 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00070434 > ALDRICH > 446289 > - > - > - > - > 16253989 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.7500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036279 > ALDRICH > 481041 > FLUKA > 89502 > - > - > 16253989 $$$$ 37 36 0 0 0 0 0 0 0 0 1 V2000 2.6625 -2.9292 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -2.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -3.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 1.6083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1875 -5.0833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4833 -7.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8792 -0.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4917 -6.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -4.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -7.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 24 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 6 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 9 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 18 1 0 0 0 0 27 20 1 0 0 0 0 28 19 1 0 0 0 0 29 21 1 0 0 0 0 30 13 1 0 0 0 0 31 13 1 0 0 0 0 32 10 1 0 0 0 0 33 10 1 0 0 0 0 34 11 1 0 0 0 0 35 11 1 0 0 0 0 36 12 1 0 0 0 0 37 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01863123 > FLUKA > 87545 > - > - > - > - > 16253989 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 6.4249 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 -4.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -5.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5569 -5.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -3.0291 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -3.1875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -3.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 4 5 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 1 6 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 8 2 9 2 10 2 M RAD 2 11 2 12 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01862447 > ALDRICH > 517399 > - > - > - > - > 16253989 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7009 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -2.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2597 -2.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2597 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8303 -3.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 -3.2125 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.8303 -2.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6073 -2.7882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6073 -3.6368 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -3.0062 0.0000 Pol 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 4 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 1 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08561139 > ALDRICH > 668214 > - > - > - > - > 16253989 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 6.0430 -6.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 -6.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -6.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 -7.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -6.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -6.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -6.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -6.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -7.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 -6.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -6.7750 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -7.5971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -6.7750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -5.9529 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 -6.7750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 G 11 0 TiCl4 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 11 12 13 14 15 M SDI 1 4 2.8600 -8.1700 2.8600 -5.4800 M SMT 1 TiCl4 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077884 > ALDRICH > 395404 > FLUKA > 89546 > - > - > 16253989 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.7500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036279 > ALDRICH > 379174 > FLUKA > 89502 > - > - > 16253989 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.0686 0.3051 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -0.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -0.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 1.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -1.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 1 10 2 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 8 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013505 > ALDRICH > 330833 > FLUKA > 09624 > - > - > 16253989 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 7.7625 -7.8042 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 7.1750 -8.3875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1750 -7.2167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3458 -7.2167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3458 -8.3875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0167 -7.8667 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 M CHG 5 2 -1 3 -1 4 -1 5 -1 6 4 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799909 > ALDRICH > 641731 > - > - > - > - > 16253989 $$$$ 13 9 0 0 0 0 0 0 0 0 1 V2000 -2.3848 0.7699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 1.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -0.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 0.7699 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2098 0.7699 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3848 0.8558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 0.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 0.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 0.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.6035 0.0000 Ti 0 2 0 0 0 0 0 0 0 0 0 0 0.3137 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 -1.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 11 12 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150565 > ALDRICH > 333980 > - > - > - > - > 16253989 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.1167 0.0215 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 0.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 1.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -1.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 0.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 5 1 0 0 0 3 14 1 0 0 0 3 15 1 0 0 0 4 16 1 0 0 0 4 17 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427176 > ALDRICH > 556513 > - > - > - > - > 16253989 $$$$ 27 24 0 0 0 0 0 0 0 0 1 V2000 4.9523 -6.1501 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1273 -6.1479 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1251 -6.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 -5.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 -6.1558 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9143 -6.1580 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.9143 -5.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9143 -6.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 -7.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -8.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 -7.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 -6.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -6.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -6.1042 0.0000 Ti 0 2 0 0 0 0 0 0 0 0 0 0 3.3023 -6.1479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3023 -6.9700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 -6.1479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -5.3258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 -6.1580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7393 -5.3359 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5614 -6.1580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 -6.9802 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13 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 5 6 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 24 1 0 0 0 0 1 2 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 20 1 0 0 0 0 12 13 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 G 20 2 CF3 G 24 6 CF3 M CHG 3 1 -1 5 -1 19 2 M RAD 8 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2 M RAD 2 17 2 18 2 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 20 21 22 23 M SBL 1 1 20 M SMT 1 CF3 M SBV 1 20 0.8200 0.0000 M SAL 2 4 24 25 26 27 M SBL 2 1 13 M SMT 2 CF3 M SBV 2 13 -0.8200 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192505 > ALDRICH > 416681 > - > - > - > - > 16253989 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 5.6416 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -4.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 -4.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 -5.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -5.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -4.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4075 -4.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 -1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3999 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 -2.8431 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -2.2436 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -3.3980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10 2 1 0 0 0 0 1 4 1 0 0 0 0 3 1 1 0 0 0 0 1 9 1 0 0 0 0 6 16 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 7 5 1 0 0 0 0 5 6 1 0 0 0 0 7 15 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 5 2 6 2 7 2 9 2 10 2 M RAD 2 15 2 16 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02093632 > ALDRICH > 497436 > - > - > - > - > 16253989 $$$$ 16 12 0 0 0 0 0 0 0 0 1 V2000 -2.2545 1.3349 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 2.0850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 2.0850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -0.1649 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 1.3949 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 2.1449 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 2.1449 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 -0.1049 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -2.7149 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -1.9649 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -1.9649 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -4.2149 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 0.0449 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 0.7949 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 0.7949 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 -1.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00083104 > ALDRICH > 456411 > - > - > - > - > 16253989 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049598 > ALDRICH > 333492 > - > - > - > - > 16253989 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 3.0046 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5529 -1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -4.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -4.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -4.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -5.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -5.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -2.6917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -3.4042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -3.4068 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 -2.6986 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -1.9861 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -1.9818 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 2 9 2 10 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00145558 > ALDRICH > 364290 > - > - > - > - > 16253989 $$$$ 21 32 0 0 0 0 0 0 0 0 1 V2000 -0.3964 7.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 0.0033 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 4.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1774 4.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1774 -4.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 -7.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -4.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -1.2265 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 0.0033 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 -1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 -4.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0439 -3.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3375 5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7989 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0439 3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 9 2 0 0 0 0 4 8 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799514 > ALDRICH > 461822 > - > - > - > - > 16253989 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.0865 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014883 > ALDRICH > 404950 > - > - > - > - > 16253989 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.0865 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014883 > ALDRICH > 463582 > - > - > - > - > 16253989 $$$$ 35 34 0 0 0 0 0 0 0 0 1 V2000 3.4230 -5.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -5.2808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3018 -4.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -4.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -4.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 -4.2704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7627 -3.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -4.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 -5.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 -4.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -2.9372 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -3.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 -2.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -2.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 -1.6210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8283 -3.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 -1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -0.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -1.0699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0790 -1.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -2.8598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1298 -3.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -1.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 -0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 -3.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 -2.7227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5751 -2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8607 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 17 19 1 0 0 0 0 2 10 1 0 0 0 0 17 20 1 0 0 0 0 2 3 1 0 0 0 0 6 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 6 12 1 0 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 24 25 2 0 0 0 0 6 7 1 0 0 0 0 25 26 1 0 0 0 0 3 4 1 0 0 0 0 26 27 1 0 0 0 0 3 8 2 0 0 0 0 23 28 2 0 0 0 0 22 29 1 0 0 0 0 2 9 1 0 0 0 0 22 30 1 0 0 0 0 13 14 1 0 0 0 0 26 31 1 0 0 0 0 13 15 1 0 0 0 0 26 32 1 0 0 0 0 15 25 1 0 0 0 0 5 18 1 0 0 0 0 13 16 1 0 0 0 0 14 33 1 0 0 0 0 16 17 1 0 0 0 0 33 34 1 0 0 0 0 13 18 1 0 0 0 0 33 35 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01074440 > ALDRICH > 494143 > - > - > - > - > 16253989 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 6.2664 -6.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -6.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 -5.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8539 -5.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5989 -6.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 -5.9032 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.1912 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -6.6152 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -5.9032 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -5.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -4.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -3.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -3.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -4.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -8.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -7.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 -6.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -6.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -7.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 15 1 0 0 0 0 G 6 0 TiCl3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SMT 1 TiCl3 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01631276 > ALDRICH > 460702 > - > - > - > - > 16253989 $$$$ 12 9 0 0 0 0 0 0 0 0 1 V2000 -3.5999 -2.3250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3010 -1.5749 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -2.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -1.5749 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -2.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 -0.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -0.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 -1.2149 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.0699 -1.1849 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.8949 -1.5749 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -2.3250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8949 -0.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014243 > ALDRICH > 401307 > - > - > - > - > 16253989 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2183 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -0.9673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -0.9673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 0.9673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 0.9673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042545 > ALDRICH > 333239 > - > - > - > - > 16253989 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 0.0007 -0.0011 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 0.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -0.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 0.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 -0.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009365 > ALDRICH > 253081 > FLUKA > 88140 > RIEDEL > 64865 > 16253989 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.5286 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 -0.2048 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 0.1275 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003447 > ALDRICH > 467634 > FLUKA > 11848 > - > - > 16253989 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.5286 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 -0.2048 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 0.1275 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003447 > ALDRICH > 338842 > FLUKA > 11848 > - > - > 16253989 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.5286 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 -0.2048 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 0.1275 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003447 > ALDRICH > 256552 > FLUKA > 11848 > - > - > 16253989 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.5286 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 -0.2048 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 0.1275 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003447 > ALDRICH > 342939 > FLUKA > 11848 > - > - > 16253989 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.5286 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 -0.2048 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8141 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 0.1275 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003447 > ALDRICH > 208108 > FLUKA > 11848 > - > - > 16253989 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 6.1892 -3.1198 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -3.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 -2.5705 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -2.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -3.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 -4.2612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8644 -4.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -4.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 -3.3842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6540 -3.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 -2.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 -2.0617 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4431 -1.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 -1.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009861 > ALDRICH > 250627 > FLUKA > 26565 > - > - > 16253989 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 5.7408 -3.2093 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.3325 -3.2093 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1491 -3.2093 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7365 -2.6176 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7365 -3.8010 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2488 -2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2459 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 -2.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -3.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 -3.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -4.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -4.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -4.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 -3.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2140 -3.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 -2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 -2.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 13 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 9 1 0 0 0 0 6 7 1 0 0 0 0 5 17 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 2 21 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015648 > ALDRICH > 469866 > FLUKA > 87590 > - > - > 16253989 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.2495 -0.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 0.2281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -0.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 -1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 1.3280 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 0.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 -1.1751 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 0.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 -2.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 -2.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 3.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149873 > SIGMA-ALDRICH > 14023 > - > - > - > - > 16253989 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 5.7408 -3.2093 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.3325 -3.2093 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1491 -3.2093 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7365 -2.6176 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7365 -3.8010 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2488 -2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2459 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 -2.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -3.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 -3.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -4.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -4.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -4.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 -3.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2140 -3.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 -2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 -2.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 13 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 9 1 0 0 0 0 6 7 1 0 0 0 0 5 17 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 2 21 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015648 > ALDRICH > 407399 > FLUKA > 87590 > - > - > 16253989 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009071 > ALDRICH > 244759 > FLUKA > 86712 > - > - > 16253989 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049598 > ALDRICH > 595608 > - > - > - > - > 16253989 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 TiO2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011269 > ALDRICH > 677469 > FLUKA > 53450 > - > - > 16253989 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 6.5249 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 -4.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -4.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -5.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -5.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -7.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 -8.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 -7.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 -7.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -6.4166 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 -6.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -6.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 11 13 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 2 9 2 10 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003723 > ALDRICH > 234826 > FLUKA > 89530 > - > - > 16253989 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0016 -0.1423 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -0.8915 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -0.8915 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 0.8915 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 0.8915 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011265 > ALDRICH > 307793 > - > - > - > - > 16253989 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 5.8247 -3.2341 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 -3.8199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -3.8319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 -2.5950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 -2.6577 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011267 > ALDRICH > 254312 > FLUKA > 89545 > - > - > 16253989 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 5.8247 -3.2341 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 -3.8199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -3.8319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 -2.5950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 -2.6577 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011267 > ALDRICH > 208566 > FLUKA > 89545 > - > - > 16253989 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 6.6166 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -4.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -6.4208 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -6.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -6.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -7.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 1 0 0 0 0 6 9 1 0 0 0 0 M RAD 5 1 2 2 2 3 2 4 2 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003724 > ALDRICH > 234834 > FLUKA > 29677 > - > - > 16253989 $$$$ 17 14 0 0 0 0 0 0 0 0 1 V2000 -3.1706 1.6700 0.0000 Ti 0 6 0 0 0 0 0 0 0 0 0 0 -4.6703 1.6700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1706 3.1699 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1706 0.1701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 2.7310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 0.9202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 0.6091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 2.4810 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0492 -1.6699 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6703 2.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 2.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 0.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 3.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 -1.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -1.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -3.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -0.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010888 > ALDRICH > 204749 > - > - > - > - > 16253989 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 2 12 2 0 0 0 10 13 2 0 0 0 6 14 1 0 0 0 6 15 1 0 0 0 4 16 1 0 0 0 14 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 8 23 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000031 > ALDRICH > 325252 > - > - > - > - > 16253989 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 2 12 2 0 0 0 10 13 2 0 0 0 6 14 1 0 0 0 6 15 1 0 0 0 4 16 1 0 0 0 14 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 8 23 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000031 > ALDRICH > 421065 > - > - > - > - > 16253989 $$$$ 22 15 0 0 0 0 0 0 0 0 1 V2000 -0.1915 0.6017 0.0000 Ti 0 2 0 0 0 0 0 0 0 0 0 0 -0.1915 1.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -0.9365 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.3242 -1.0654 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 -1.3734 0.1047 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3734 1.7545 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0945 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 0.1047 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3734 1.7545 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0945 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -1.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -1.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -1.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 -0.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -0.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 -0.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 5 1 0 0 0 8 9 2 0 0 0 7 10 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 11 1 0 0 0 14 15 2 0 0 0 13 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SMT 1 • 2H2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150592 > SIGMA-ALDRICH > 14007 > - > - > - > - > 16253989 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.8999 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -0.0099 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -0.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 -0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1199 1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1199 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040554 > ALDRICH > 462551 > FLUKA > 86926 > - > - > 16253989 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2878 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -1.0394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -1.0394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042544 > ALDRICH > 399817 > FLUKA > 89495 > - > - > 16253989 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 5.8247 -3.2341 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 -3.8199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -3.8319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 -2.5950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 -2.6577 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011267 > ALDRICH > 697079 > FLUKA > 89545 > - > - > 16253989 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009433 > ALDRICH > 244112 > FLUKA > 86910 > - > - > 16253989 $$$$