10 10 0 0 0 0 0 0 0 0 1 V2000 5.9554 -3.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4464 -3.0111 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9233 -3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -4.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -2.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 -2.4292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00721939 > ALDRICH > 699357 > - > - > - > - > 16259070 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0016 0.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 1 3 1 0 1 4 1 0 1 5 1 0 5 6 1 0 4 7 1 0 3 8 1 0 2 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006177 > ALDRICH > 109932 > FLUKA > 04500 > - > - > 16259070 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005972 > SIGMA-ALDRICH > 252360 > ALDRICH > 394467 > SIGMA > M2297 > 16259070 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 4 1 0 5 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 1 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063252 > ALDRICH > 163201 > - > - > - > - > 16259070 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006184 > FLUKA > 09312 > SIGMA > A7335 > - > - > 16259070 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.5583 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.2803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -1.9303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 -1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -1.9303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NCS M SBV 1 10 -3.2652 3.8017 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041222 > ALDRICH > 560464 > - > - > - > - > 16259070 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.6086 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 0.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 -1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -1.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.7110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NCS M SBV 1 9 -3.6176 4.0898 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041221 > ALDRICH > 560472 > - > - > - > - > 16259070 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -1.6479 0.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 1 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006167 > FLUKA > 72538 > - > - > - > - > 16259070 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4255 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 -0.2049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -1.0315 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4255 -0.6207 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 3 0 M CHG 2 9 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 NC M SBV 1 9 -0.7122 -0.4109 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040506 > FLUKA > 69893 > - > - > - > - > 16259070 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.9898 -0.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 -1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 8 1 0 1 5 1 0 1 6 1 0 2 7 1 0 6 8 1 0 5 9 1 0 3 10 1 0 7 11 1 0 10 12 1 0 11 13 1 0 13 14 1 0 12 15 1 0 14 16 1 0 15 17 1 0 16 18 1 0 4 9 1 0 17 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042788 > FLUKA > 69900 > - > - > - > - > 16259070 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 1 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 2 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006163 > ALDRICH > M87800 > FLUKA > 69910 > - > - > 16259070 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4708 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 13 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 5 2 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 12 3 1 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04112483 > ALDRICH > 591777 > - > - > - > - > 16259070 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006175 > SIGMA-ALDRICH > M56557 > ALDRICH > 407704 > FLUKA > 67870 > 16259070 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 1.7750 1.7792 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.7708 2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 1.7792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7708 0.9542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9500 1.7792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5387 2.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -0.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 1.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 2.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 4 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 1 0 0 0 0 1 5 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047406 > SIGMA > 60498 > - > - > - > - > 16259070 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.6752 -5.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 -6.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3906 -6.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1061 -6.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1061 -5.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3906 -4.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -4.9198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8197 -6.5802 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8197 -7.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5310 -7.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2506 -7.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2506 -6.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -6.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047408 > ALDRICH > 663204 > - > - > - > - > 16259070 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 0.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 1.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 1 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 9 1 0 0 0 7 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -12.7733 6.9239 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06740100 > ALDRICH > 654701 > - > - > - > - > 16259070 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.6166 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______53623 > FLUKA > 53623 > - > - > - > - > 16259070 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.4793 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -2.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -2.7479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -1.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 -3.6469 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4419 -3.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -3.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -4.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 -4.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00735826 > ALDRICH > 678813 > - > - > - > - > 16259070 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 7 12 2 0 9 13 1 0 8 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010249 > ALDRICH > 248347 > - > - > - > - > 16259070 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.0291 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 1 1 0 5 13 1 0 13 14 2 0 13 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006168 > ALDRICH > 119865 > - > - > - > - > 16259070 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.8406 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006174 > ALDRICH > A66308 > - > - > - > - > 16259070 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 5.7750 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -5.1958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4875 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -7.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -3.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -6.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -7.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -5.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -7.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -7.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -7.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -5.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 8 17 1 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 18 10 1 0 0 0 0 19 11 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 13 1 0 0 0 0 23 12 1 0 0 0 0 8 16 1 0 0 0 0 5 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216644 > ALDRICH > 439363 > - > - > - > - > 16259070 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 5.2542 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -6.6292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9667 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -5.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -7.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -3.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -4.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -4.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 10 2 0 0 0 0 10 7 1 0 0 0 0 11 17 1 0 0 0 0 12 2 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 17 15 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 16 1 0 0 0 0 3 9 1 0 0 0 0 18 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192218 > ALDRICH > 385948 > - > - > - > - > 16259070 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.4917 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3333 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 8 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 4 9 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192335 > ALDRICH > 385573 > - > - > - > - > 16259070 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1385 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 3 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD05865184 > ALDRICH > 632775 > - > - > - > - > 16259070 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.2602 -6.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 -7.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 -7.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6891 -7.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6891 -6.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 -6.0118 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9761 -5.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 -5.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 3 0 0 0 0 G 7 6 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SDI 1 4 6.1700 -5.4600 5.7600 -5.4500 M SMT 1 CN M SBV 1 6 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006164 > ALDRICH > 218529 > - > - > - > - > 16259070 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006170 > ALDRICH > 250376 > FLUKA > 47721 > - > - > 16259070 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.1436 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -1.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 0.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006180 > ALDRICH > H28203 > FLUKA > 54409 > - > - > 16259070 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 6.4000 -6.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -6.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -5.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -4.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -4.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -4.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -5.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -6.2209 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1601 -7.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 -7.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 -8.2791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012797 > ALDRICH > C42203 > FLUKA > 23051 > - > - > 16259070 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 2 5 1 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 4 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006176 > FLUKA > 69945 > - > - > - > - > 16259070 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 -0.9961 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -1.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 0.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 2.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -2.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 2 0 6 8 1 0 8 9 1 0 8 10 2 0 11 9 1 0 12 11 1 0 11 13 1 0 11 14 1 0 5 15 1 0 4 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 16 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074954 > ALDRICH > 331821 > - > - > - > - > 16259070 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.6358 -0.0196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -0.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 1.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 0.0359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 1.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -0.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -0.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 3 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 1 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______69901 > FLUKA > 69901 > - > - > - > - > 16259070 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 4 6 2 0 1 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 5 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006179 > ALDRICH > C106607 > - > - > - > - > 16259070 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.4721 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1089 2.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 2.4691 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 1 1 0 6 13 1 0 13 14 1 0 5 15 1 0 15 16 3 0 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 OCH3 M SBV 1 14 -0.7145 -0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 16 M SMT 2 N2 M SBV 2 16 0.0000 -0.8221 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011999 > ALDRICH > M16806 > - > - > - > - > 16259070 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.8710 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -0.2297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 1.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -1.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -1.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 -0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023391 > ALDRICH > 390372 > - > - > - > - > 16259070 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 4.2750 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -6.3708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5583 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -5.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -7.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -2.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -3.9625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -5.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 -5.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -6.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -7.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -3.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -5.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 17 1 0 0 0 0 10 4 1 0 0 0 0 12 5 1 0 0 0 0 13 5 1 0 0 0 0 15 3 1 0 0 0 0 16 7 1 0 0 0 0 17 13 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 14 1 0 0 0 0 21 14 1 0 0 0 0 6 4 1 0 0 0 0 9 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150097 > ALDRICH > 186716 > - > - > - > - > 16259070 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.8236 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 1 1 0 5 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006169 > ALDRICH > 197157 > - > - > - > - > 16259070 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.7453 -6.4250 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.5887 -6.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -7.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3032 -6.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -6.4250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5078 -5.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -5.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 -6.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -7.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -7.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 -6.4422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6066 -5.7302 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 -6.0311 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 -7.1542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 5 12 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 12 5 CBr3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 9 M SDI 1 4 7.8700 -6.7500 7.6700 -6.4000 M SMT 1 CBr3 M SBV 1 9 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006165 > ALDRICH > 195693 > - > - > - > - > 16259070 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 9 8 1 0 10 9 1 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010432 > ALDRICH > 278432 > - > - > - > - > 16259070 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7167 0.2083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7167 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 8 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01713533 > ALDRICH > 567280 > - > - > - > - > 16259070 $$$$ 29 30 0 0 0 0 0 0 0 0 1 V2000 4.6448 -3.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -3.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 -4.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 -4.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 -3.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 -3.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 -3.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0448 -3.9313 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0448 -3.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0448 -4.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6448 -3.9313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5939 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 -3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 -2.1125 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.6314 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -1.8135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2706 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8706 -1.8135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3127 -2.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3127 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8323 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3519 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3519 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8323 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 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 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 24 23 1 0 0 0 0 M CHG 2 11 -1 17 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011979 > ALDRICH > C106402 > - > - > - > - > 16259070 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 7.5542 -6.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2667 -6.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 -6.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -5.7583 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.2583 -4.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0125 -7.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 4 1 0 0 0 0 6 10 1 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 11 6 1 0 0 0 0 M CHG 2 4 1 5 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149388 > FLUKA > 67873 > - > - > - > - > 16259070 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010098 > ALDRICH > 261599 > - > - > - > - > 16259070 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006166 > ALDRICH > 211338 > - > - > - > - > 16259070 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006182 > ALDRICH > A55004 > FLUKA > 06680 > - > - > 16259070 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 1 8 1 0 1 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006171 > ALDRICH > A18834 > FLUKA > 01353 > - > - > 16259070 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037053 > ALDRICH > 348295 > FLUKA > 69902 > - > - > 16259070 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -0.8236 0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 1.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 0.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 0.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 1.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 3 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 10 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 17 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______80122 > FLUKA > 80122 > - > - > - > - > 16259070 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005974 > ALDRICH > 196274 > - > - > - > - > 16259070 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 1.0528 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -0.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 0.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 0.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -0.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -1.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 1.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 1.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 -1.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 1 4 1 0 1 5 1 0 2 6 1 0 1 7 2 0 2 8 2 0 9 18 1 0 10 17 1 0 5 11 1 0 6 12 1 0 6 13 1 0 5 14 1 0 11 15 1 0 12 16 1 0 13 17 1 0 14 18 1 0 9 15 1 0 10 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043006 > FLUKA > 11628 > - > - > - > - > 16259070 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2666 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7120 -2.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.6777 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 5 1 0 17 16 1 0 18 17 1 0 3 19 1 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 19 20 21 M SBL 1 1 20 M SMT 1 NO2 M SBV 1 20 -4.7266 3.5428 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023311 > ALDRICH > 418692 > - > - > - > - > 16259070 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005973 > ALDRICH > 126527 > FLUKA > 40771 > - > - > 16259070 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006162 > ALDRICH > C114901 > FLUKA > 69930 > - > - > 16259070 $$$$