10 10 0 0 0 1 V2000 0.9690 0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 -0.9276 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1034 1.4069 0.0000 N 0 0 0 0 0 0 0 0 0 2.3345 0.9379 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6448 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4586 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 3.4172 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7310 -0.4586 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9172 -2.8138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5517 1.8759 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 6 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052764 > ALDRICH > 522996 > - > - > - > - > 16273375 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 3 8 1 0 1 9 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 8 1 0 14 13 1 0 15 14 2 0 16 7 1 0 17 16 1 0 18 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006049 > FLUKA > 28650 > - > - > - > - > 16273375 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 0.9852 0.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -1.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 -0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 0.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 -1.1951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -1.6062 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 1.2937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 0.8826 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -1.1979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 -1.6090 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 -0.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 0.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 9 1 0 0 0 0 2 11 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 G 13 0 • xH2O G 9 6 SNa G 7 4 SNa G 11 2 NaS M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 3 13 14 15 M SMT 1 • xH2O M SAL 2 2 9 10 M SBL 2 1 1 M SMT 2 SNa M SBV 2 1 0.0000 -0.8200 M SAL 3 2 7 8 M SBL 3 1 12 M SMT 3 SNa M SBV 3 12 -0.7200 0.4200 M SAL 4 2 11 12 M SBL 4 1 2 M SMT 4 NaS M SBV 4 2 0.7200 0.4200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192567 > ALDRICH > 382922 > - > - > - > - > 16273375 $$$$ 27 30 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 2 9 1 0 9 10 1 0 6 11 1 0 11 12 1 0 8 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 10 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 10 1 0 12 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006048 > ALDRICH > 153664 > - > - > - > - > 16273375 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00128159 > ALDRICH > 213535 > - > - > - > - > 16273375 $$$$ 24 24 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.0312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.0312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4438 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.2659 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2091 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2091 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 2 8 2 0 4 9 2 0 10 5 1 0 11 10 1 0 12 11 1 0 13 3 1 0 14 13 1 0 15 1 1 0 16 15 1 0 17 16 1 0 14 18 1 0 17 19 1 0 12 20 1 0 18 21 1 0 14 22 1 0 16 23 1 0 11 24 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010290 > ALDRICH > 269999 > - > - > - > - > 16273375 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00085440 > ALDRICH > D202800 > - > - > - > - > 16273375 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7167 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4250 -1.0292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4292 -1.0292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7083 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 3 2 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 4 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00549245 > ALDRICH > 549835 > SIGMA > A8723 > - > - > 16273375 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 8 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 6 4 2 0 0 0 0 15 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04973088 > ALDRICH > 597341 > - > - > - > - > 16273375 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00082990 > ALDRICH > 185809 > FLUKA > 28640 > - > - > 16273375 $$$$ 35 35 0 0 0 0 0 0 0 0 1 V2000 3.4208 -7.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.3750 -4.7042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.3417 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -7.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -5.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -7.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -6.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -6.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -5.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -6.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -8.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -7.3375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4292 -4.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3750 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -5.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 -8.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 -6.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1958 -5.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -7.3667 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.3292 -4.7125 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 9.1375 -7.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9125 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9125 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1958 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -7.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8500 -7.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 1 1 0 0 0 0 6 13 1 0 0 0 0 7 3 1 0 0 0 0 8 12 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 14 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 10 2 0 0 0 0 15 5 2 0 0 0 0 16 18 1 0 0 0 0 17 15 1 0 0 0 0 18 9 2 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 2 2 0 0 0 0 22 2 2 0 0 0 0 23 1 2 0 0 0 0 24 1 2 0 0 0 0 25 11 1 0 0 0 0 26 25 2 0 0 0 0 30 26 1 0 0 0 0 31 25 1 0 0 0 0 32 33 1 0 0 0 0 33 31 2 0 0 0 0 34 29 1 0 0 0 0 35 29 1 0 0 0 0 8 17 2 0 0 0 0 7 11 2 0 0 0 0 6 16 2 0 0 0 0 32 30 2 0 0 0 0 M CHG 4 19 -1 20 -1 27 1 28 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150606 > ALDRICH > 337145 > - > - > - > - > 16273375 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 5 8 1 0 3 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006054 > ALDRICH > C33301 > - > - > - > - > 16273375 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.2062 0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 1 0 6 7 1 0 9 10 1 0 4 9 1 0 11 12 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00142809 > ALDRICH > 407879 > - > - > - > - > 16273375 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.3449 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 0.0390 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4129 -1.1942 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 2 0 0 0 3 8 2 0 0 0 1 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 O-K+ M SBV 1 11 -7.1230 8.7430 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010565 > ALDRICH > 156124 > - > - > - > - > 16273375 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023192 > ALDRICH > 407801 > - > - > - > - > 16273375 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 6 8 1 0 4 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006460 > ALDRICH > 133469 > - > - > - > - > 16273375 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 2.4611 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 -3.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -3.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 -2.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -3.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -3.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 -3.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -2.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 5 4 2 0 0 0 0 8 9 1 0 0 0 0 4 1 1 0 0 0 0 10 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052387 > ALDRICH > 340545 > - > - > - > - > 16273375 $$$$ 27 30 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 5 8 1 0 1 9 1 0 8 10 1 0 9 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 11 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 7 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014599 > ALDRICH > 337722 > - > - > - > - > 16273375 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 8 6 1 0 7 9 1 0 4 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00585858 > ALDRICH > 549843 > - > - > - > - > 16273375 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3542 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 2 6 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00463465 > ALDRICH > 523003 > - > - > - > - > 16273375 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 2 2 0 0 0 0 9 4 2 0 0 0 0 10 6 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00185756 > ALDRICH > 549746 > - > - > - > - > 16273375 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.1505 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 0.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 -0.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 0.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 0.7692 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -0.4683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 3 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 5 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 7 M SMT 1 CF3 M SBV 1 7 -2.6304 3.6195 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 11 12 13 14 M SBL 2 1 11 M SMT 2 CF3 M SBV 2 11 -1.9184 2.3863 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 15 16 17 18 M SBL 3 1 15 M SMT 3 CF3 M SBV 3 15 -3.3424 2.3863 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042436 > ALDRICH > 443980 > - > - > - > - > 16273375 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006044 > ALDRICH > T46051 > FLUKA > 90620 > - > - > 16273375 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006046 > ALDRICH > C95501 > FLUKA > 28620 > - > - > 16273375 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006055 > ALDRICH > M2659 > FLUKA > 63600 > - > - > 16273375 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 3.7223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7223 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 1 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 13 17 1 0 10 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006458 > ALDRICH > 275514 > - > - > - > - > 16273375 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 1 7 1 0 3 8 1 0 2 9 2 0 7 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 7 1 0 4 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00055524 > ALDRICH > 559806 > - > - > - > - > 16273375 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 1 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 8 1 0 7 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006462 > ALDRICH > 160415 > FLUKA > 82945 > - > - > 16273375 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 4 7 2 0 6 8 2 0 1 9 2 0 3 10 1 0 2 11 1 0 5 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006553 > ALDRICH > 176125 > FLUKA > 91220 > - > - > 16273375 $$$$ 42 48 0 0 0 0 0 0 0 0 1 V2000 2.1072 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -0.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -0.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -0.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 1.6529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 1.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 -0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9978 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 -2.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9978 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 2.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9978 1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 -1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 1 3 2 0 1 4 1 0 2 5 2 0 6 9 2 0 4 7 2 0 7 8 1 0 9 12 1 0 10 14 1 0 3 11 1 0 10 12 2 0 3 13 1 0 14 15 2 0 13 15 1 0 13 16 2 0 6 17 1 0 7 18 1 0 4 19 1 0 5 20 1 0 16 21 1 0 21 22 2 0 17 23 2 0 18 24 1 0 18 25 2 0 17 26 1 0 19 27 2 0 19 28 1 0 20 29 2 0 20 30 1 0 27 31 1 0 24 32 2 0 25 33 1 0 23 34 1 0 26 35 2 0 29 36 1 0 30 37 2 0 28 38 2 0 33 39 2 0 37 40 1 0 34 41 2 0 31 42 2 0 8 11 2 0 38 42 1 0 14 22 1 0 32 39 1 0 5 6 1 0 36 40 2 0 35 41 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012401 > FLUKA > 14824 > - > - > - > - > 16273375 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.9721 -1.2584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 -1.2584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -0.3605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -2.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -2.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -0.0615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6739 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00078650 > ALDRICH > 551295 > - > - > - > - > 16273375 $$$$ 72 72 0 0 0 0 0 0 0 0 1 V2000 7.4431 -7.5215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7298 -7.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1561 -7.1073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8686 -7.5198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5811 -7.1073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.2936 -7.5198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0061 -7.1073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.7186 -7.5198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.7311 -6.6156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4477 -8.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1602 -7.9323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8727 -8.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5852 -7.9323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2977 -8.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0102 -7.9323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7227 -8.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4477 -6.6948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1602 -6.2823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8727 -6.6948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5852 -6.2823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2977 -6.6948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0102 -6.2823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4352 -7.1073 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -7.5215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3462 -7.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 -7.1073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2074 -7.5198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4949 -7.1073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7824 -7.5198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0699 -7.1073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3574 -7.5198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3449 -6.6156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -8.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 -7.9323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -8.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 -7.9323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -8.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -7.9323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -8.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -6.6948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 -6.2823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -6.6948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 -6.2823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -6.6948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -6.2823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -7.1073 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -4.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1042 -4.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3917 -4.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3792 -5.4208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -3.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -4.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 -3.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -5.3417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -5.7542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -4.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0794 -5.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -7.5188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 -6.2984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7298 -6.3413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -5.1208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9017 -5.1208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -4.2986 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 -4.5250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2489 -5.3473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 -3.7028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -3.9958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -5.5583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -4.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6708 -4.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -5.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -4.5125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 29 37 1 0 0 0 0 4 19 1 0 0 0 0 30 38 1 0 0 0 0 1 10 1 0 0 0 0 31 39 1 0 0 0 0 5 20 1 0 0 0 0 24 40 1 0 0 0 0 1 3 1 0 0 0 0 26 41 1 0 0 0 0 6 21 1 0 0 0 0 27 42 1 0 0 0 0 3 11 1 0 0 0 0 28 43 1 0 0 0 0 7 22 1 0 0 0 0 29 44 1 0 0 0 0 5 6 1 0 0 0 0 30 45 1 0 0 0 0 8 23 1 0 0 0 0 31 46 1 0 0 0 0 4 12 1 0 0 0 0 1 2 1 0 0 0 0 47 48 1 0 0 0 0 24 25 1 0 0 0 0 48 49 1 0 0 0 0 5 13 1 0 0 0 0 49 50 1 0 0 0 0 24 26 1 0 0 0 0 47 51 1 0 0 0 0 6 7 1 0 0 0 0 48 52 1 0 0 0 0 26 27 1 0 0 0 0 49 53 1 0 0 0 0 6 14 1 0 0 0 0 47 54 1 0 0 0 0 27 28 1 0 0 0 0 48 55 1 0 0 0 0 3 4 1 0 0 0 0 47 56 1 0 0 0 0 28 29 1 0 0 0 0 7 15 1 0 0 0 0 29 30 1 0 0 0 0 7 8 1 0 0 0 0 25 58 1 0 0 0 0 57 60 2 0 0 0 0 2 58 2 0 0 0 0 57 59 1 0 0 0 0 2 60 1 0 0 0 0 25 59 2 0 0 0 0 57 61 1 0 0 0 0 30 31 1 0 0 0 0 8 16 1 0 0 0 0 31 32 1 0 0 0 0 24 33 1 0 0 0 0 1 17 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64 56 1 0 0 0 0 26 34 1 0 0 0 0 56 67 1 0 0 0 0 8 9 1 0 0 0 0 56 68 1 0 0 0 0 27 35 1 0 0 0 0 49 69 1 0 0 0 0 3 18 1 0 0 0 0 69 70 1 0 0 0 0 28 36 1 0 0 0 0 69 71 1 0 0 0 0 4 5 1 0 0 0 0 69 72 1 0 0 0 0 G 61 57 CF2CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 47 48 49 50 51 52 53 54 55 56 61 62 63 64 65 M SAL 1 7 66 67 68 69 70 71 72 M SBL 1 1 49 M SDI 1 4 6.2800 -5.3900 5.8700 -5.3900 M SMT 1 CF2CF3 M SBV 1 49 0.0000 -0.8100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042439 > ALDRICH > 358797 > - > - > - > - > 16273375 $$$$ 24 24 0 0 0 0 0 0 0 0 1 V2000 2.1891 -5.3672 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8936 -4.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -6.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -5.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -4.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -6.5763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -5.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -6.1808 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7593 -6.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -4.6194 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4641 -4.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -4.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -6.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7415 -6.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -4.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 -3.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -6.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 -5.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 -6.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 -5.6058 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.7972 -4.6187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7680 -6.4012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 -5.6058 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -5.6042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 9 17 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 6 9 1 0 0 0 0 17 19 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 2 4 1 0 0 0 0 20 24 1 0 0 0 0 M CHG 2 8 1 20 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077730 > FLUKA > 37345 > - > - > - > - > 16273375 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.4950 -7.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 -6.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 -7.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -7.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -6.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 -5.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -7.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -8.3923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2072 -5.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -4.6549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 -7.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 -7.1437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 6 9 1 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 G 7 1 NHCl G 9 6 NHCl G 11 4 NHCl M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 7 8 M SBL 1 1 2 M SDI 1 4 4.9000 -7.2400 5.1100 -7.5900 M SMT 1 NHCl M SBV 1 2 0.7200 0.4200 M SAL 2 2 9 10 M SBL 2 1 3 M SDI 2 4 6.4000 -5.3400 6.0000 -5.3400 M SMT 2 NHCl M SBV 2 3 0.0000 -0.8300 M SAL 3 2 11 12 M SBL 3 1 4 M SDI 3 4 7.2900 -7.5800 7.5000 -7.2300 M SMT 3 NHCl M SBV 3 4 -0.7200 0.4200 M SDS EXP 3 1 2 3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006047 > ALDRICH > 106240 > - > - > - > - > 16273375 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006033 > ALDRICH > 855049 > FLUKA > 11387 > - > - > 16273375 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 2 1 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 6 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 1 16 2 0 0 0 5 17 2 0 0 0 3 18 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006554 > FLUKA > 90575 > - > - > - > - > 16273375 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.5583 -1.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 2.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -2.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 -2.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 11 10 1 0 0 0 0 3 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043299 > FLUKA > 53828 > - > - > - > - > 16273375 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.4409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 5 8 1 0 3 9 1 0 7 10 1 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075607 > ALDRICH > 375217 > FLUKA > 24320 > - > - > 16273375 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1409 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.6166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 9 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023187 > ALDRICH > D23408 > - > - > - > - > 16273375 $$$$ 30 27 0 0 0 0 0 0 0 0 1 V2000 2.5538 -5.9958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5538 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -7.2333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9827 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -5.9958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2682 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -8.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -7.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -7.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -4.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -5.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -5.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9948 -6.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7093 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4212 -6.4069 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7093 -5.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1332 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4212 -7.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2448 -8.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 -7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6712 -8.2778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9593 -7.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3832 -7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6712 -9.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -4.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4426 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 -4.7028 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4426 -3.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8665 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 2 8 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06411334 > ALDRICH > 643416 > - > - > - > - > 16273375 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.3542 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 2.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -2.2625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.2083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 15 10 1 0 0 0 0 16 11 1 0 0 0 0 5 2 2 0 0 0 0 12 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04974119 > ALDRICH > 598003 > - > - > - > - > 16273375 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00082990 > ALDRICH > C95455 > FLUKA > 28640 > - > - > 16273375 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 2 0 4 8 2 0 6 9 2 0 1 10 1 0 5 11 1 0 3 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06411330 > ALDRICH > 642029 > - > - > - > - > 16273375 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3542 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.8500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 7 2 0 0 0 0 12 14 1 0 0 0 0 13 11 1 0 0 0 0 14 10 2 0 0 0 0 15 12 1 0 0 0 0 5 2 2 0 0 0 0 12 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00450465 > ALDRICH > 597244 > - > - > - > - > 16273375 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3548 0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 4 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 11 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06200694 > ALDRICH > 597457 > - > - > - > - > 16273375 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.8563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 6 13 1 0 4 14 1 0 10 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00737286 > ALDRICH > 597570 > - > - > - > - > 16273375 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.6166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00124382 > ALDRICH > 592188 > - > - > - > - > 16273375 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3542 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 4 5 2 0 0 0 0 14 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00269392 > ALDRICH > 579521 > - > - > - > - > 16273375 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 1.4260 1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -0.2631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -0.2631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 2.2090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.4970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7319 -2.2090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 -1.9081 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -0.7851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 12 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 G 15 12 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 0.7100 0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00268940 > ALDRICH > 579807 > - > - > - > - > 16273375 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.7678 1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 0.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 0.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 2.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -1.8530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5525 -1.8530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -2.6752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -1.8530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 13 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 G 15 13 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 0.0000 0.8300 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00268708 > ALDRICH > 579580 > - > - > - > - > 16273375 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -0.7167 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 7 1 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 17 1 0 0 0 0 4 2 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01419268 > ALDRICH > 576697 > - > - > - > - > 16273375 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.8942 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4118 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 2 1 0 0 0 10 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 2 0 0 0 17 15 1 0 0 0 18 14 1 0 0 0 18 19 1 0 0 0 17 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01236967 > ALDRICH > 495964 > - > - > - > - > 16273375 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 4 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 8 1 0 7 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006051 > ALDRICH > 259810 > - > - > - > - > 16273375 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006052 > ALDRICH > T88595 > - > - > - > - > 16273375 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006459 > ALDRICH > 100625 > - > - > - > - > 16273375 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 7.5567 -5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 -5.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 -6.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5567 -6.7263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2670 -6.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2670 -5.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9899 -6.7347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 -6.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5567 -4.2459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -6.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -6.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -7.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 -7.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 -8.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 12 15 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 G 15 12 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00889678 > ALDRICH > 579939 > - > - > - > - > 16273375 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006055 > ALDRICH > 240818 > FLUKA > 63600 > - > - > 16273375 $$$$