18 20 0 0 1 0 0 0 0 0 1 V2000 -1.0152 1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 1.6479 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 5 6 1 6 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 7 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01861800 > ALDRICH > 552542 > - > - > - > - > 16264947 $$$$ 28 29 0 0 1 0 0 0 0 0 1 V2000 -2.3097 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 -0.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -0.6239 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -1.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 0.6075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 12 20 1 0 0 0 10 21 1 0 0 0 17 22 1 0 0 0 15 23 1 0 0 0 19 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10566971 > ALDRICH > 671428 > - > - > - > - > 16264947 $$$$ 27 31 0 0 1 0 0 0 0 0 1 V2000 -1.7297 2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.9595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 10 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 11 1 0 0 0 16 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 17 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00269672 > ALDRICH > 445398 > - > - > - > - > 16264947 $$$$ 10 11 0 0 1 0 0 0 0 0 1 V2000 -0.4847 1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 0.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 -0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____684341 > ALDRICH > 684341 > - > - > - > - > 16264947 $$$$ 8 8 0 0 1 0 0 0 0 0 1 V2000 6.7083 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -7.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -6.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3167 -6.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -7.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 1 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064318 > SIGMA-ALDRICH > P0380 > FLUKA > 81710 > - > - > 16264947 $$$$ 12 13 0 0 1 0 0 0 0 0 1 V2000 -1.9658 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 1 6 10 11 1 0 10 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00792496 > FLUKA > 51266 > - > - > - > - > 16264947 $$$$ 29 30 0 0 1 0 0 0 0 0 1 V2000 -2.3097 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 -0.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -0.6239 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -1.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 0.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 0.6075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 6 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 12 20 1 0 0 0 10 21 1 0 0 0 17 22 1 0 0 0 15 23 1 0 0 0 19 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 28 29 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10566968 > ALDRICH > 671304 > - > - > - > - > 16264947 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 -1.3939 1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 -0.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.4105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015890 > ALDRICH > 374911 > - > - > - > - > 16264947 $$$$ 18 20 0 0 1 0 0 0 0 0 1 V2000 5.9542 -5.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5042 -5.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -5.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9542 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -7.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -7.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 1 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 11 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 7 2 0 0 0 0 17 13 2 0 0 0 0 18 15 1 0 0 0 0 12 6 1 0 0 0 0 14 18 2 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799525 > ALDRICH > 552534 > - > - > - > - > 16264947 $$$$ 19 21 0 0 1 0 0 0 0 0 1 V2000 6.0750 -6.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6500 -6.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -6.1417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5417 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -6.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -7.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2083 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -4.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2083 -8.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 1 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 3 1 0 0 0 0 13 12 1 0 0 0 0 14 9 2 0 0 0 0 15 8 1 0 0 0 0 16 10 2 0 0 0 0 17 11 1 0 0 0 0 18 14 1 0 0 0 0 19 17 2 0 0 0 0 13 7 1 0 0 0 0 19 16 1 0 0 0 0 18 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075506 > ALDRICH > 368199 > FLUKA > 43182 > - > - > 16264947 $$$$ 11 12 0 0 1 0 0 0 0 0 1 V2000 -0.9860 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0659 -0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -0.6669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 -0.2263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 11 8 1 0 0 0 9 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013441 > ALDRICH > 324450 > - > - > - > - > 16264947 $$$$ 12 13 0 0 1 0 0 0 0 0 1 V2000 -1.9658 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 8 10 1 1 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00070578 > ALDRICH > 346802 > - > - > - > - > 16264947 $$$$ 8 8 0 0 1 0 0 0 0 0 1 V2000 -0.6782 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 -0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -0.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -5.9174 6.5458 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010408 > ALDRICH > 277053 > FLUKA > 65090 > - > - > 16264947 $$$$ 23 25 0 0 1 0 0 0 0 0 1 V2000 -0.5693 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -0.9094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 -0.3643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -1.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 0.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 -1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 12 17 1 0 0 0 9 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 18 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 12 M SMT 1 Ph M SBV 1 12 -3.9776 3.5128 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 18 19 20 21 22 23 M SBL 2 1 19 M SMT 2 Ph M SBV 2 19 -3.9568 3.4515 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10000881 > ALDRICH > 671290 > - > - > - > - > 16264947 $$$$ 19 21 0 0 1 0 0 0 0 0 1 V2000 -1.0152 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 6 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077754 > ALDRICH > 382337 > FLUKA > 43179 > - > - > 16264947 $$$$ 26 27 0 0 1 0 0 0 0 0 1 V2000 2.7899 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -2.0835 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2721 -1.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3077 -1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -2.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -2.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -3.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 -2.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -2.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -0.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -2.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 -3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 -2.9023 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -2.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 4 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 12 21 1 0 0 0 0 10 22 1 0 0 0 0 2 25 1 0 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 25 26 1 0 0 0 0 G 25 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 23 M SMT 1 OCH3 M SBV 1 23 -0.5200 0.3700 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____669644 > ALDRICH > 669644 > - > - > - > - > 16264947 $$$$ 23 25 0 0 1 0 0 0 0 0 1 V2000 3.5958 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -2.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -2.9171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 -2.5644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9499 -2.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 -2.4491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 -2.7491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9499 -3.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -2.4502 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4695 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 -4.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 -4.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 -4.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -1.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0247 -2.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0247 -3.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5444 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 -3.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 -2.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5444 -2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 5 6 1 6 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 1 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 18 11 1 6 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____671088 > ALDRICH > 671088 > - > - > - > - > 16264947 $$$$ 23 25 0 0 1 0 0 0 0 0 1 V2000 -1.3712 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 12 20 1 0 0 0 10 21 1 0 0 0 17 22 1 0 0 0 15 23 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10566962 > ALDRICH > 670731 > - > - > - > - > 16264947 $$$$ 8 8 0 0 1 0 0 0 0 0 1 V2000 -0.6567 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -0.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 6 0 0 6 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -5.7885 8.0068 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066219 > FLUKA > 65089 > - > - > - > - > 16264947 $$$$ 26 29 0 0 1 0 0 0 0 0 1 V2000 4.4384 -2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -2.0738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6530 -2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 -2.9971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -2.6444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1320 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -2.6007 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1278 -3.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -1.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3201 -2.7717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6604 -2.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 -3.3355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1316 -3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1048 -3.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3045 -4.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8943 -4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2845 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0848 -3.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4950 -2.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 -3.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -4.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -4.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -4.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -4.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 6 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 7 1 0 0 0 0 10 14 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 15 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10000882 > ALDRICH > 671622 > - > - > - > - > 16264947 $$$$ 20 22 0 0 1 0 0 0 0 0 1 V2000 -1.0797 1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 0.5127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 0.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 4 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00145245 > FLUKA > 43119 > - > - > - > - > 16264947 $$$$ 23 25 0 0 1 0 0 0 0 0 1 V2000 -2.1047 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1846 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 0.5866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 1.0271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -0.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 1.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 1 0 0 10 12 1 0 0 0 9 13 1 6 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 11 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10000880 > ALDRICH > 671193 > - > - > - > - > 16264947 $$$$ 23 25 0 0 1 0 0 0 0 0 1 V2000 5.2273 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -3.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7094 -2.8010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7451 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 -2.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -3.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -4.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7843 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7843 -2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 -2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -1.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -4.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -4.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 -3.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 4 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 12 21 1 0 0 0 0 10 22 1 0 0 0 0 2 23 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10566963 > ALDRICH > 670847 > - > - > - > - > 16264947 $$$$ 25 26 0 0 1 0 0 0 0 0 1 V2000 -2.6290 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -0.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 0.8555 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 6 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 12 19 1 0 0 0 10 20 1 0 0 0 17 21 1 0 0 0 15 22 1 0 0 0 6 23 1 0 0 0 23 24 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 23 24 M SBL 1 1 25 M SMT 1 OCH3 M SBV 1 25 -7.7920 6.0641 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____670634 > ALDRICH > 670634 > - > - > - > - > 16264947 $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 -0.4030 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -0.0685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 1 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 1 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 4 1 0 0 0 17 19 1 0 0 0 15 20 1 0 0 0 12 21 1 0 0 0 10 22 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09750439 > ALDRICH > 669520 > - > - > - > - > 16264947 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 4.7284 -2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 -2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 -3.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 -3.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4313 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 -3.1146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 -3.1149 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.5397 -2.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 -3.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 -3.1142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1443 -2.5162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7422 -3.1142 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 -3.7121 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 7 8 1 0 0 0 0 5 6 1 6 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 G 11 8 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 6 M SMT 1 CF3 M SBV 1 6 -0.6000 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____688916 > ALDRICH > 688916 > - > - > - > - > 16264947 $$$$ 39 41 0 0 1 0 0 0 0 0 1 V2000 -1.5268 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.1332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 0.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 0.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -0.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -0.6868 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 2.4100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 3.3378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 2.4100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -3.3378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -2.0703 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.7308 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 -0.7810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 0.4867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 0.8259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -3.3378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -2.9982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -1.7308 0.0000 F 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 5 6 1 6 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 12 24 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 17 28 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 10 32 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 15 36 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 24 25 26 27 M SBL 1 1 29 M SMT 1 CF3 M SBV 1 29 -13.8595 10.3123 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 28 29 30 31 M SBL 2 1 33 M SMT 2 CF3 M SBV 2 33 -13.1475 9.0790 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 32 33 34 35 M SBL 3 1 37 M SMT 3 CF3 M SBV 3 37 -13.1196 9.1623 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 36 37 38 39 M SBL 4 1 41 M SMT 4 ^CF3 M SBV 4 41 -14.5715 9.0790 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09750448 > ALDRICH > 677213 > - > - > - > - > 16264947 $$$$ 20 22 0 0 1 0 0 0 0 0 1 V2000 2.5458 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -1.5250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0292 -1.2292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0667 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 2 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 4 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 3 1 0 0 0 0 1 2 1 0 0 0 0 19 20 1 0 0 0 0 G 19 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -0.5200 0.3700 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09750441 > ALDRICH > 670308 > - > - > - > - > 16264947 $$$$ 20 22 0 0 1 0 0 0 0 0 1 V2000 2.5458 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -1.5250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0292 -1.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0667 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 0 2 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 4 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 3 1 0 0 0 0 1 2 1 0 0 0 0 19 20 1 0 0 0 0 G 19 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -0.5200 0.3700 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09750440 > ALDRICH > 670197 > - > - > - > - > 16264947 $$$$ 35 37 0 0 1 0 0 0 0 0 1 V2000 -0.5628 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -0.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 2.4156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 2.4156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -2.9368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -1.8138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -2.1147 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -1.8138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 -0.7671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.3560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 0.6569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 6 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 1 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 4 1 0 0 0 2 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 10 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 12 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 15 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 20 21 22 23 M SBL 1 1 22 M SMT 1 CF3 M SBV 1 22 -6.8794 5.7944 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 24 25 26 27 M SBL 2 1 26 M SMT 2 ^CF3 M SBV 2 26 -7.5914 4.5612 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 28 29 30 31 M SBL 3 1 30 M SMT 3 CF3 M SBV 3 30 -6.1674 4.5612 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 32 33 34 35 M SBL 4 1 34 M SMT 4 CF3 M SBV 4 34 -6.1674 4.5612 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10566975 > ALDRICH > 671746 > - > - > - > - > 16264947 $$$$ 23 25 0 0 1 0 0 0 0 0 1 V2000 -1.1344 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 0.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 -0.2128 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 -0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08690083 > ALDRICH > 677183 > - > - > - > - > 16264947 $$$$ 20 22 0 0 1 0 0 0 0 0 1 V2000 -1.0797 1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 0.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 0.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 6 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 4 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00145217 > FLUKA > 43118 > - > - > - > - > 16264947 $$$$ 35 37 0 0 1 0 0 0 0 0 1 V2000 -0.5628 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -0.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 2.4156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 2.4156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 -0.7671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.3560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 0.6569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -2.9368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -1.8138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -2.1147 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -1.8138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 1 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 1 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 4 1 0 0 0 2 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 15 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 10 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 12 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 20 21 22 23 M SBL 1 1 22 M SMT 1 CF3 M SBV 1 22 -5.0747 5.5796 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 24 25 26 27 M SBL 2 1 26 M SMT 2 CF3 M SBV 2 26 -4.3627 4.3464 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 28 29 30 31 M SBL 3 1 30 M SMT 3 ^CF3 M SBV 3 30 -5.7867 4.3464 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 32 33 34 35 M SBL 4 1 34 M SMT 4 CF3 M SBV 4 34 -4.3627 4.3464 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10566964 > ALDRICH > 670960 > - > - > - > - > 16264947 $$$$ 23 25 0 0 1 0 0 0 0 0 1 V2000 -1.1270 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -0.1572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 0.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.3277 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 6 0 0 7 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 6 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 12 17 1 0 0 0 6 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 18 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 12 M SMT 1 Ph M SBV 1 12 -4.6139 3.5493 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 18 19 20 21 22 23 M SBL 2 1 19 M SMT 2 ^Ph M SBV 2 19 -5.0250 3.5493 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265100 > ALDRICH > 677191 > - > - > - > - > 16264947 $$$$ 35 36 0 0 1 0 0 0 0 0 1 V2000 -1.1747 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -0.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -0.7671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 0.3560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 0.6569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -2.1147 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -1.8138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3132 -2.9368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -1.8138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 2.4156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -1.4189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 1 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 1 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 4 1 0 0 0 15 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 12 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 10 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 17 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 19 20 21 22 M SBL 1 1 21 M SMT 1 CF3 M SBV 1 21 -4.7006 3.5844 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 23 24 25 26 M SBL 2 1 25 M SMT 2 CF3 M SBV 2 25 -4.7006 3.5844 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 27 28 29 30 M SBL 3 1 29 M SMT 3 ^CF3 M SBV 3 29 -6.1246 3.5844 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 31 32 33 34 M SBL 4 1 33 M SMT 4 CF3 M SBV 4 33 -5.4126 4.8176 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____670073 > ALDRICH > 670073 > - > - > - > - > 16264947 $$$$ 35 36 0 0 1 0 0 0 0 0 1 V2000 -0.5628 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -2.1147 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -1.8138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 -0.7671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.3560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 0.6569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 2.4156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 2.4156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -3.2378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -2.9368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -1.8138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -1.3329 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 6 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 1 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 4 1 0 0 0 12 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 15 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 17 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 10 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 19 20 21 22 M SBL 1 1 21 M SMT 1 CF3 M SBV 1 21 -3.8309 3.2836 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 23 24 25 26 M SBL 2 1 25 M SMT 2 CF3 M SBV 2 25 -3.8309 3.2836 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 27 28 29 30 M SBL 3 1 29 M SMT 3 CF3 M SBV 3 29 -4.5429 4.5168 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 31 32 33 34 M SBL 4 1 33 M SMT 4 ^CF3 M SBV 4 33 -5.2549 3.2836 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____671185 > ALDRICH > 671185 > - > - > - > - > 16264947 $$$$ 39 41 0 0 1 0 0 0 0 0 1 V2000 -1.5268 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.1332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 0.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 0.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -0.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -0.6868 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 -0.7810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 0.4867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 0.8259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 2.4100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 3.3378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 2.4100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -3.3378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -2.9982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -1.7308 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -3.3378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -2.0703 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.7308 0.0000 F 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 5 6 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 7 1 0 0 0 8 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 8 1 0 0 0 6 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 10 24 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 12 28 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 15 32 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 17 36 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 24 25 26 27 M SBL 1 1 29 M SMT 1 CF3 M SBV 1 29 -13.1196 9.1623 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 28 29 30 31 M SBL 2 1 33 M SMT 2 CF3 M SBV 2 33 -13.8595 10.3123 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 32 33 34 35 M SBL 3 1 37 M SMT 3 ^CF3 M SBV 3 37 -14.5715 9.0790 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 36 37 38 39 M SBL 4 1 41 M SMT 4 CF3 M SBV 4 41 -13.1475 9.0790 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09750447 > ALDRICH > 677019 > - > - > - > - > 16264947 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7042 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -0.5608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 1 1 0 4 5 1 1 5 6 2 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005166 > FLUKA > 11542 > - > - > - > - > 16264947 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4266 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 4 7 1 1 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005981 > FLUKA > 80615 > - > - > - > - > 16264947 $$$$ 17 19 0 0 1 0 0 0 0 0 1 V2000 0.4022 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -0.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 -1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 1 6 0 0 3 7 1 1 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 6 1 0 0 0 7 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07772441 > ALDRICH > 688274 > - > - > - > - > 16264947 $$$$ 8 8 0 0 1 0 0 0 0 0 1 V2000 6.7458 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -6.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2875 -6.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -5.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -7.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 8 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065964 > FLUKA > 30890 > - > - > - > - > 16264947 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 6 0 0 7 8 1 0 0 0 7 9 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064346 > FLUKA > 80617 > - > - > - > - > 16264947 $$$$ 8 8 0 0 1 0 0 0 0 0 1 V2000 0.9983 0.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 -1.2521 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 0.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 2 6 1 1 0 0 6 7 2 0 0 0 6 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005212 > FLUKA > 88400 > - > - > - > - > 16264947 $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 -0.4030 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -0.0685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 6 0 0 2 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 1 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 4 1 0 0 0 17 19 1 0 0 0 15 20 1 0 0 0 12 21 1 0 0 0 10 22 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09750442 > ALDRICH > 670405 > - > - > - > - > 16264947 $$$$