11 9 0 0 1 0 0 0 0 0 1 V2000 -1.7998 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 0.2475 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4153 -0.5775 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 2 0 0 0 4 7 1 6 0 0 3 8 1 6 0 0 2 9 2 0 0 0 5 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 O-K+ M SBV 1 9 -4.9253 4.8194 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065392 > FLUKA > 60365 > - > - > - > - > 16265015 $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 5.2417 -6.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9542 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -7.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6667 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -7.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3875 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -4.5542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0917 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -7.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -8.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -7.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 7 2 0 0 0 0 12 1 1 0 0 0 0 13 9 1 0 0 0 0 1 14 1 1 0 0 0 15 16 1 0 0 0 0 5 16 1 6 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 5 19 1 1 0 0 0 20 13 1 0 0 0 0 21 13 1 0 0 0 0 3 22 1 6 0 0 0 17 5 1 0 0 0 0 4 10 1 0 0 0 0 6 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00213430 > ALDRICH > 105198 > FLUKA > 30752 > - > - > 16265015 $$$$ 22 25 0 0 0 0 0 0 0 0 1 V2000 0.6304 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 0.3619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -2.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 0.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 2 3 1 1 0 0 1 4 1 1 0 0 4 6 1 0 0 0 6 5 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 9 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 8 1 0 0 0 1 18 1 0 0 0 18 19 1 1 0 0 17 18 1 0 0 0 5 3 1 1 0 0 2 20 1 1 0 0 7 20 1 1 0 0 7 21 1 0 0 0 22 21 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006783 > ALDRICH > C80407 > FLUKA > 27350 > - > - > 16265015 $$$$ 26 27 0 0 1 0 0 0 0 0 1 V2000 -0.9390 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 2.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -2.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 4 9 1 1 0 0 3 10 1 1 0 0 10 11 1 0 0 0 9 12 1 0 0 0 11 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 15 20 1 0 0 0 11 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 21 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 Ph M SBV 1 14 -4.5445 4.5568 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 21 22 23 24 25 26 M SBL 2 1 21 M SMT 2 ^Ph M SBV 2 21 -5.2565 4.1458 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063222 > ALDRICH > 163449 > FLUKA > 33610 > - > - > 16265015 $$$$ 5 4 0 0 1 0 0 0 0 0 1 V2000 -1.0717 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064429 > ALDRICH > 238864 > FLUKA > 09283 > - > - > 16265015 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 -0.7170 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 1 0 0 3 8 1 1 0 0 2 9 1 6 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 8 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001483 > ALDRICH > M3000 > - > - > - > - > 16265015 $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 5.2167 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -5.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5042 -7.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -6.8375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -7.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -7.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -6.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 3 1 6 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 8 6 1 0 0 0 0 9 1 2 0 0 0 0 10 2 2 0 0 0 0 11 9 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 8 2 0 0 0 0 17 10 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 15 2 0 0 0 0 21 20 1 0 0 0 0 22 7 1 0 0 0 0 11 12 2 0 0 0 0 13 18 1 0 0 0 0 21 19 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00214136 > FLUKA > 13597 > SIGMA > B4292 > - > - > 16265015 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 1 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -4.1692 4.8372 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004250 > ALDRICH > 248967 > FLUKA > 65212 > - > - > 16265015 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063139 > ALDRICH > 279900 > - > - > - > - > 16265015 $$$$ 29 35 0 0 1 0 0 0 0 0 1 V2000 4.7417 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -7.0020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9775 -7.0013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8685 -5.5139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7981 -7.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 -5.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 -6.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3394 -5.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -6.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5673 -6.2869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3965 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -6.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 -7.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -6.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 -5.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 -5.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -5.5758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7463 -4.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1929 -4.2364 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4310 -4.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -5.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -8.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -6.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -7.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -5.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -6.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 13 14 2 0 0 0 0 2 4 1 0 0 0 0 14 15 1 0 0 0 0 5 7 1 0 0 0 0 15 16 2 0 0 0 0 10 3 1 0 0 0 0 16 17 1 0 0 0 0 6 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 3 16 1 0 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 1 2 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 1 0 0 0 1 24 2 0 0 0 0 11 5 1 0 0 0 0 25 7 1 0 0 0 0 21 25 1 0 0 0 0 10 19 1 0 0 0 0 10 26 1 1 0 0 0 12 20 1 0 0 0 0 4 27 1 6 0 0 0 5 12 1 0 0 0 0 11 28 1 6 0 0 0 1 3 1 0 0 0 0 5 29 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005941 > FLUKA > 85920 > SIGMA > S0532 > - > - > 16265015 $$$$ 24 25 0 0 1 0 0 0 0 0 1 V2000 4.1888 -6.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -6.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -6.6855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3322 -6.2730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0467 -6.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7612 -6.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3322 -5.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 -7.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 -7.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -5.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4756 -6.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1901 -6.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -6.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -6.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9046 -6.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6191 -6.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6191 -5.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9046 -5.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1901 -5.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -6.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -6.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -7.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 9 2 0 0 0 0 2 10 2 0 0 0 0 11 6 1 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 14 13 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 12 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 14 1 0 0 0 0 3 8 1 6 0 0 0 4 7 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010269 > ALDRICH > 276065 > - > - > - > - > 16265015 $$$$ 10 10 0 0 1 0 0 0 0 0 1 V2000 0.3859 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -1.2402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 1.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 5 7 1 0 4 6 1 0 3 7 2 0 2 8 1 0 5 9 1 0 4 10 1 6 5 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00671639 > FLUKA > 18196 > - > - > - > - > 16265015 $$$$ 5 4 0 0 1 0 0 0 0 0 1 V2000 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064280 > ALDRICH > 236691 > FLUKA > 19026 > - > - > 16265015 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 6.6917 -6.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9750 -5.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 -6.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -7.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 7 2 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 5 7 1 0 0 0 0 12 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00239407 > FLUKA > 12348 > - > - > - > - > 16265015 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.5523 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 -3.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6307 -3.8542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6307 -4.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 -2.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2529 -4.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8529 -4.1479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 -3.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 -3.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 13 8 1 0 0 0 0 8 9 1 6 0 0 0 7 10 1 6 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 G 13 8 NHCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 7 M SMT 1 NHCH3 M SBV 1 7 -0.5300 -0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012626 > FLUKA > 45285 > - > - > - > - > 16265015 $$$$ 34 37 0 0 1 0 0 0 0 0 1 V2000 7.5958 -6.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0292 -6.2167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4167 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9583 -6.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -6.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -7.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6583 -7.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -7.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7583 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5208 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0625 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -4.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 1 1 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 8 5 3 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 2 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 1 0 0 0 1 14 1 6 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 4 2 0 0 0 0 18 3 2 0 0 0 0 19 10 2 0 0 0 0 20 9 2 0 0 0 0 21 11 1 0 0 0 0 22 11 2 0 0 0 0 23 12 1 0 0 0 0 24 12 2 0 0 0 0 25 18 1 0 0 0 0 26 17 1 0 0 0 0 27 23 2 0 0 0 0 28 24 1 0 0 0 0 29 25 2 0 0 0 0 30 21 2 0 0 0 0 31 22 1 0 0 0 0 32 26 2 0 0 0 0 33 28 2 0 0 0 0 34 31 2 0 0 0 0 33 27 1 0 0 0 0 29 20 1 0 0 0 0 34 30 1 0 0 0 0 32 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00135911 > FLUKA > 14662 > - > - > - > - > 16265015 $$$$ 33 39 0 0 1 0 0 0 0 0 1 V2000 4.7417 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -7.0020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9775 -7.0013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8685 -5.5139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7981 -7.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 -5.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 -6.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3394 -5.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -6.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5673 -6.2869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3965 -4.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -6.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 -7.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -6.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 -5.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 -5.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -5.5758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7463 -4.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1929 -4.2364 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4310 -4.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -5.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -8.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -6.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -7.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -5.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -6.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -5.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -7.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 15 16 2 0 0 0 0 10 3 1 0 0 0 0 16 17 1 0 0 0 0 6 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 3 16 1 0 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 1 2 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 1 0 0 0 1 24 2 0 0 0 0 11 5 1 0 0 0 0 25 7 1 0 0 0 0 21 25 1 0 0 0 0 10 19 1 0 0 0 0 10 26 1 1 0 0 0 12 20 1 0 0 0 0 4 27 1 6 0 0 0 5 12 1 0 0 0 0 11 28 1 6 0 0 0 1 3 1 0 0 0 0 5 29 1 6 0 0 0 4 6 1 0 0 0 0 13 30 1 0 0 0 0 13 14 2 0 0 0 0 30 31 1 0 0 0 0 2 4 1 0 0 0 0 14 32 1 0 0 0 0 14 15 1 0 0 0 0 32 33 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005942 > ALDRICH > 399027 > FLUKA > 18800 > SIGMA > B0253 > 16265015 $$$$ 10 10 0 0 1 0 0 0 0 0 1 V2000 5.9667 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -4.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9667 -7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -4.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 4 6 1 6 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 5 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00671640 > FLUKA > 19506 > - > - > - > - > 16265015 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 -0.3597 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.6187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 6 0 0 2 8 1 1 0 0 8 9 1 0 0 0 8 10 1 0 0 0 3 11 1 6 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134483 > ALDRICH > 378712 > - > - > - > - > 16265015 $$$$ 23 24 0 0 1 0 0 0 0 0 1 V2000 5.2085 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 -3.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 -3.2971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 -3.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -2.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0721 -3.7119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6387 -4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7848 -3.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0739 -4.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4994 -3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7865 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2165 -3.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4992 -2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2138 -2.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 -1.2248 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9219 -0.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -0.8109 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7737 -3.7099 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0529 -3.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -4.5335 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 6 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 2 7 2 0 0 0 0 15 17 2 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 4 8 2 0 0 0 0 3 5 1 0 0 0 0 1 6 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 G 18 1 NO2 G 21 2 NO2 M CHG 4 18 1 20 -1 21 1 23 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 18 19 20 M SBL 1 1 14 M SDI 1 4 5.4100 -1.4900 5.0000 -1.4900 M SMT 1 NO2 M SBV 1 14 0.0000 -0.8200 M SAL 2 3 21 22 23 M SBL 2 1 15 M SDI 2 4 3.9000 -3.3900 4.1100 -3.7400 M SMT 2 NO2 M SBV 2 15 0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064498 > ALDRICH > 421847 > - > - > - > - > 16265015 $$$$ 23 24 0 0 1 0 0 0 0 0 1 V2000 5.2085 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 -3.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 -3.2971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 -3.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -2.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0721 -3.7119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6387 -4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7848 -3.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0739 -4.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4994 -3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7865 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2165 -3.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4992 -2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2138 -2.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 -1.2248 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9219 -0.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -0.8109 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7737 -3.7099 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0529 -3.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -4.5335 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 6 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 2 7 2 0 0 0 0 15 17 2 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 4 8 2 0 0 0 0 3 5 1 0 0 0 0 1 6 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 G 18 1 NO2 G 21 2 NO2 M CHG 4 18 1 20 -1 21 1 23 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 18 19 20 M SBL 1 1 14 M SDI 1 4 5.4100 -1.4900 5.0000 -1.4900 M SMT 1 NO2 M SBV 1 14 0.0000 -0.8200 M SAL 2 3 21 22 23 M SBL 2 1 15 M SDI 2 4 3.9000 -3.3900 4.1100 -3.7400 M SMT 2 NO2 M SBV 2 15 0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064498 > ALDRICH > 296910 > - > - > - > - > 16265015 $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 6.3167 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -6.6667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0292 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.0792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4625 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -5.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.9042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4583 -5.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -5.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0292 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -8.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 1 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 1 2 0 0 0 0 10 2 1 0 0 0 0 11 6 2 0 0 0 0 7 12 1 6 0 0 0 13 6 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 3 2 0 0 0 0 17 5 2 0 0 0 0 18 12 1 0 0 0 0 19 12 1 0 0 0 0 15 20 1 1 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 22 21 2 0 0 0 0 8 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077849 > ALDRICH > 448443 > FLUKA > 80157 > - > - > 16265015 $$$$ 26 29 0 0 1 0 0 0 0 0 1 V2000 6.6746 -3.0071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2510 -2.8406 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.8335 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 -2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0335 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5409 -2.3153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5605 -1.7154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7004 -4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 -4.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 -4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 -3.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -4.9174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 -4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -3.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2561 -2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0876 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 -3.2124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8636 -2.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 -3.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 -1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 -3.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 -3.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 8 1 0 0 0 0 5 3 1 0 0 0 0 2 18 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 6 0 0 0 20 19 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 6 0 0 0 21 1 1 0 0 0 0 12 25 1 0 0 0 0 1 23 1 6 0 0 0 6 24 1 6 0 0 0 1 2 1 0 0 0 0 25 26 1 0 0 0 0 G 25 12 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 25 M SMT 1 OCH3 M SBV 1 25 0.4300 -0.2500 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00135581 > FLUKA > 22600 > - > - > - > - > 16265015 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 5.0027 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 -3.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -4.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -3.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -2.9042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5597 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064263 > FLUKA > 07366 > SIGMA > P4277 > - > - > 16265015 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 5.0027 -2.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 -3.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -4.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -3.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -2.9042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5597 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064264 > FLUKA > 05512 > SIGMA > P4402 > - > - > 16265015 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 0.0890 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -0.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -0.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 2 0 0 0 5 7 1 1 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005272 > SIGMA > P5960 > - > - > - > - > 16265015 $$$$ 74 84 0 0 1 0 0 0 0 0 1 V2000 3.6708 -7.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -7.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -7.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -4.7044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8566 -6.0355 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2988 -5.4207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5974 -5.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -5.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5183 -4.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -3.9875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9442 -4.7066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8574 -3.3746 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8358 -6.1877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7631 -4.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -6.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -6.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -2.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -5.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -6.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -7.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 -5.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -5.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 -6.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -4.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 -5.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -6.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6249 -4.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -5.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -2.9683 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9844 -2.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 -3.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 -2.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 -2.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -4.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3601 -6.0063 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9179 -5.3916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6192 -5.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 -5.3902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6984 -4.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6088 -6.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 -3.9584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1608 -4.6775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3593 -3.3454 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0524 -6.1586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9797 -4.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5370 -6.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 -6.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7496 -3.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -4.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8461 -2.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 -5.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -4.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -3.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8382 -6.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -7.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5793 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5168 -5.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 -6.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 -4.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 -5.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3560 -6.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -4.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -4.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -5.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 26 2 0 0 0 0 15 27 2 0 0 0 0 25 28 1 0 0 0 0 6 29 1 1 0 0 0 8 30 1 6 0 0 0 12 31 1 6 0 0 0 14 32 1 6 0 0 0 13 24 1 0 0 0 0 1 2 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 2 3 1 0 0 0 0 5 7 1 0 0 0 0 8 12 1 0 0 0 0 15 20 1 0 0 0 0 17 22 2 0 0 0 0 10 16 1 0 0 0 0 27 28 1 0 0 0 0 23 33 1 0 0 0 0 22 35 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 9 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 12 18 1 0 0 0 0 11 13 1 1 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 7 17 1 0 0 0 0 11 18 1 0 0 0 0 9 19 1 0 0 0 0 13 20 1 0 0 0 0 4 21 1 1 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 14 25 1 0 0 0 0 43 44 1 0 0 0 0 42 44 1 0 0 0 0 47 45 2 0 0 0 0 44 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 42 49 1 0 0 0 0 50 56 1 0 0 0 0 49 51 1 1 0 0 0 46 52 1 0 0 0 0 50 53 1 0 0 0 0 52 54 1 0 0 0 0 45 55 1 0 0 0 0 49 56 1 0 0 0 0 47 57 1 0 0 0 0 51 58 1 0 0 0 0 42 59 1 1 0 0 0 60 61 1 0 0 0 0 57 61 2 0 0 0 0 59 62 1 0 0 0 0 52 63 1 0 0 0 0 48 64 2 0 0 0 0 53 65 2 0 0 0 0 63 66 1 0 0 0 0 44 67 1 1 0 0 0 46 68 1 6 0 0 0 50 69 1 6 0 0 0 52 70 1 6 0 0 0 51 62 1 0 0 0 0 43 45 1 0 0 0 0 46 50 1 0 0 0 0 53 58 1 0 0 0 0 55 60 2 0 0 0 0 48 54 1 0 0 0 0 65 66 1 0 0 0 0 61 71 1 0 0 0 0 60 73 1 0 0 0 0 71 72 1 0 0 0 0 73 74 1 0 0 0 0 G 33 23 OCH3 G 35 22 OCH3 G 71 61 OCH3 G 73 60 OCH3 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 2 33 34 M SBL 1 1 21 M SMT 1 OCH3 M SBV 1 21 0.6800 -0.4800 M SAL 2 2 35 36 M SBL 2 1 22 M SMT 2 OCH3 M SBV 2 22 0.7500 0.3400 M SAL 3 2 71 72 M SBL 3 1 81 M SMT 3 OCH3 M SBV 3 81 0.6800 -0.4800 M SAL 4 2 73 74 M SBL 4 1 82 M SMT 4 OCH3 M SBV 4 82 0.7500 0.3400 M SDS EXP 4 1 2 3 4 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150158 > FLUKA > 18810 > SIGMA > B0378 > - > - > 16265015 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063140 > ALDRICH > 279897 > - > - > - > - > 16265015 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 -0.1293 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -0.9717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -0.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 7 8 1 1 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NCO M SBV 1 9 -5.0000 3.5916 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063015 > ALDRICH > 220574 > FLUKA > 77973 > - > - > 16265015 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 5.7125 -8.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -6.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -5.7083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4208 -5.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -7.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 -7.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 8 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077865 > ALDRICH > 448532 > FLUKA > 82902 > - > - > 16265015 $$$$ 29 32 0 0 1 0 0 0 0 0 1 V2000 7.8917 -5.9958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7500 -7.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7500 -8.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -6.7958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4417 -6.8208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1792 -7.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6708 -5.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4625 -8.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -8.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6708 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1625 -6.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -8.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -8.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7667 -4.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -8.0667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1792 -8.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -4.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -6.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -6.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -7.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -7.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 12 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 11 1 0 0 0 0 7 9 1 1 0 0 0 10 1 1 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 15 7 1 0 0 0 0 16 3 1 0 0 0 0 17 18 1 0 0 0 0 20 18 1 1 0 0 0 19 9 2 0 0 0 0 20 22 1 0 0 0 0 21 17 2 0 0 0 0 22 14 1 0 0 0 0 23 9 1 0 0 0 0 1 24 1 1 0 0 0 2 25 1 1 0 0 0 26 17 1 0 0 0 0 6 27 1 1 0 0 0 5 28 1 6 0 0 0 4 29 1 6 0 0 0 15 13 1 0 0 0 0 6 5 1 0 0 0 0 8 3 2 0 0 0 0 20 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042682 > FLUKA > 00805 > - > - > - > - > 16265015 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 5.9765 -5.8769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6954 -6.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 -6.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 -7.5099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5065 -5.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 -7.0945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6898 -7.1061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2314 -4.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 -5.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -8.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 -5.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -7.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -7.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 1 5 1 1 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 2 0 0 0 0 1 9 1 0 0 0 0 4 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 1 0 0 0 4 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003864 > ALDRICH > 138622 > FLUKA > 22580 > - > - > 16265015 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 0.8084 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 0.3619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -2.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 0.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 2.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 -0.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 2 3 1 1 0 0 1 4 1 1 0 0 4 6 1 0 0 0 6 5 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 9 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 8 1 0 0 0 1 18 1 0 0 0 18 19 1 1 0 0 17 18 1 0 0 0 5 3 1 1 0 0 2 20 1 1 0 0 7 20 1 1 0 0 7 21 1 0 0 0 21 22 2 0 0 0 12 23 1 0 0 0 23 24 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 23 24 M SBL 1 1 26 M SMT 1 ^OCH3 M SBV 1 26 -9.8392 8.6642 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00198096 > ALDRICH > 145904 > - > - > - > - > 16265015 $$$$ 28 29 0 0 1 0 0 0 0 0 1 V2000 -1.8229 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 -2.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -2.3104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2555 -2.0104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7752 -2.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -3.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -2.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -0.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -0.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -3.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -3.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -3.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 8 1 0 0 0 0 2 19 2 0 0 0 0 7 20 2 0 0 0 0 4 21 1 6 0 0 0 5 22 1 6 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 11 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064440 > ALDRICH > 371416 > FLUKA > 43821 > - > - > 16265015 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 4.8458 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -5.9042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5792 -6.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 -5.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -7.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -7.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -7.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -7.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 3 1 0 0 0 0 4 11 1 6 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 16 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077433 > ALDRICH > 461431 > - > - > - > - > 16265015 $$$$ 28 29 0 0 1 0 0 0 0 0 1 V2000 3.8208 -3.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2497 -3.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9642 -2.7146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6787 -3.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 -2.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 -2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -3.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -1.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 -1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 -1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -4.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 -5.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -4.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -5.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -5.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -6.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 -5.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -6.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 -5.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0887 -0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 7 1 6 0 0 0 3 8 1 6 0 0 0 5 9 2 0 0 0 0 2 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 22 25 1 0 0 0 0 15 26 1 0 0 0 0 18 27 2 0 0 0 0 11 28 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008552 > ALDRICH > 302813 > FLUKA > 43822 > - > - > 16265015 $$$$ 28 30 0 0 1 0 0 0 0 0 1 V2000 6.8417 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -5.8667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8417 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -5.0417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4167 -6.2792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2667 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -5.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2667 -6.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 -7.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 1 2 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 6 15 1 6 0 0 0 5 16 1 1 0 0 0 17 10 2 0 0 0 0 18 10 1 0 0 0 0 19 11 2 0 0 0 0 20 11 1 0 0 0 0 21 13 2 0 0 0 0 22 21 1 0 0 0 0 23 18 2 0 0 0 0 24 19 1 0 0 0 0 25 20 2 0 0 0 0 26 17 1 0 0 0 0 27 25 1 0 0 0 0 28 23 1 0 0 0 0 22 14 2 0 0 0 0 26 28 2 0 0 0 0 24 27 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00798359 > ALDRICH > 461679 > - > - > - > - > 16265015 $$$$ 5 4 0 0 1 0 0 0 0 0 1 V2000 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064281 > ALDRICH > 237698 > FLUKA > 19025 > - > - > 16265015 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -4.3841 4.4505 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064216 > ALDRICH > 421766 > FLUKA > 65211 > - > - > 16265015 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.3572 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -4.3841 4.4505 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064216 > ALDRICH > 248983 > FLUKA > 65211 > - > - > 16265015 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 4 11 2 0 0 0 7 12 2 0 0 0 5 13 1 1 0 0 6 14 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064451 > ALDRICH > 213969 > - > - > - > - > 16265015 $$$$ 20 22 0 0 1 0 0 0 0 0 1 V2000 -0.7145 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 1.7976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.4967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 0.3736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 10 15 1 0 0 0 15 16 1 6 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 17 18 19 20 M SBL 1 1 19 M SMT 1 CF3 M SBV 1 19 -5.5455 4.1822 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00062968 > ALDRICH > 211346 > - > - > - > - > 16265015 $$$$ 10 10 0 0 1 0 0 0 0 0 1 V2000 3.6000 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -3.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6000 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -6.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -3.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 7 5 2 0 0 0 0 4 10 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066026 > FLUKA > 18072 > - > - > - > - > 16265015 $$$$ 13 12 0 0 1 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5287 -0.5760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 1 6 0 0 5 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -6.1973 3.4060 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066312 > ALDRICH > 339822 > FLUKA > 73613 > - > - > 16265015 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 0.6990 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7 2 2 0 0 0 3 8 2 0 0 0 4 1 2 0 0 0 4 5 1 0 0 0 2 6 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 6 9 1 0 0 0 3 10 1 0 0 0 5 6 2 0 0 0 9 10 2 0 0 0 11 4 1 0 0 0 11 12 1 0 0 0 11 13 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00085367 > FLUKA > 70940 > - > - > - > - > 16265015 $$$$ 20 22 0 0 1 0 0 0 0 0 1 V2000 -0.7145 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 1.7976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.4967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 0.3736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 10 15 1 0 0 0 15 16 1 1 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 17 18 19 20 M SBL 1 1 19 M SMT 1 CF3 M SBV 1 19 -4.2134 3.4088 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001260 > ALDRICH > 211354 > - > - > - > - > 16265015 $$$$ 13 12 0 0 1 0 0 0 0 0 1 V2000 0.1941 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9469 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9469 -0.7477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 1 1 0 0 5 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -5.8031 4.1365 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066311 > ALDRICH > 339814 > FLUKA > 73612 > - > - > 16265015 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 6.6583 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -7.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -5.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3583 -4.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -7.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 1 1 0 0 0 0 7 8 1 1 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 6 5 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00085366 > FLUKA > 70942 > - > - > - > - > 16265015 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064405 > ALDRICH > 115541 > - > - > - > - > 16265015 $$$$ 10 10 0 0 1 0 0 0 0 0 1 V2000 -0.3542 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 -1.2355 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7839 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 1.2355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 3 7 1 0 6 8 1 0 8 9 1 0 8 10 1 6 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066025 > FLUKA > 18069 > - > - > - > - > 16265015 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 4.6759 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -5.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6778 -3.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 -5.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 -6.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 -6.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -7.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -7.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 -7.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 -4.6763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -5.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 2 10 1 6 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064246 > ALDRICH > 251542 > FLUKA > 63466 > - > - > 16265015 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 -3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 1 0 0 0 7 12 2 0 0 0 6 13 1 1 0 0 5 14 1 1 0 0 4 15 2 0 0 0 2 16 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008876 > ALDRICH > 227803 > - > - > - > - > 16265015 $$$$ 28 29 0 0 1 0 0 0 0 0 1 V2000 5.7208 -6.0458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1250 -5.3792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0958 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -6.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -5.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -6.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -7.5708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8417 -6.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -6.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -7.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -3.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -4.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -7.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -8.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -7.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -7.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4708 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 6 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 7 2 0 0 0 0 12 6 2 0 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 15 8 2 0 0 0 0 16 8 1 0 0 0 0 17 9 1 0 0 0 0 18 9 1 0 0 0 0 19 13 2 0 0 0 0 20 13 1 0 0 0 0 21 14 2 0 0 0 0 22 14 1 0 0 0 0 23 19 1 0 0 0 0 24 20 2 0 0 0 0 25 21 1 0 0 0 0 26 22 2 0 0 0 0 27 26 1 0 0 0 0 28 24 1 0 0 0 0 28 23 2 0 0 0 0 27 25 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00142346 > FLUKA > 33624 > - > - > - > - > 16265015 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 4.8458 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -5.9042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5792 -6.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 -5.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -7.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -7.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -7.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -7.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 3 1 0 0 0 0 4 11 1 1 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 16 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077432 > ALDRICH > 461423 > FLUKA > 77996 > - > - > 16265015 $$$$ 22 25 0 0 0 0 0 0 0 0 1 V2000 0.6304 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 0.3619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -2.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 0.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 2.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 2 3 1 1 0 0 1 4 1 1 0 0 4 6 1 0 0 0 6 5 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 9 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 8 1 0 0 0 1 18 1 0 0 0 18 19 1 6 0 0 17 18 1 0 0 0 5 3 1 1 0 0 2 20 1 1 0 0 7 20 1 1 0 0 7 21 1 0 0 0 21 22 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064372 > ALDRICH > 857270 > FLUKA > 27370 > - > - > 16265015 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 -1.9654 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 0.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 0.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 1 0 0 13 14 2 0 0 0 14 15 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 14 M SMT 1 NCO M SBV 1 14 -2.9011 2.5877 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004015 > ALDRICH > 220442 > - > - > - > - > 16265015 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 4.7792 -7.0542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4750 -7.4917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4750 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -6.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -4.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -7.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7792 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -4.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -8.3042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9000 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 8 1 0 0 0 0 1 5 1 6 0 0 0 6 1 1 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 2 9 1 1 0 0 0 10 12 1 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 12 15 1 6 0 0 0 10 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077813 > ALDRICH > 448397 > - > - > - > - > 16265015 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 1.9247 -1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -2.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -2.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 -3.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -2.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -1.6663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7809 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -2.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -3.1080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 -0.9456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -1.2426 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6418 -1.5943 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -0.5242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 -0.4991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7 11 1 1 0 0 0 7 13 1 6 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 11 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 G 11 7 OCH3 G 13 7 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 1 M SDI 1 4 3.2500 -1.0700 2.8900 -1.2800 M SMT 1 OCH3 M SBV 1 1 0.4200 -0.7200 M SAL 2 4 13 14 15 16 M SBL 2 1 2 M SDI 2 4 3.9400 -1.5500 3.7300 -1.2000 M SMT 2 CF3 M SBV 2 2 -0.7200 -0.4200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00067105 > ALDRICH > 369675 > - > - > - > - > 16265015 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 5.3298 -6.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -6.8005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -6.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -5.6631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3068 -5.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 -6.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -5.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -5.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -5.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3639 -6.3135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -6.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 6 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 G 10 0 • HCl M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02683418 > FLUKA > 21612 > - > - > - > - > 16265015 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 7.0558 -6.4578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3319 -6.0658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6284 -6.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -5.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 -7.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 -6.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -6.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -7.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -7.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 -6.0232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0764 -7.2809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 -6.6483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 6 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 2 1 1 0 0 0 0 1 11 1 0 0 0 0 3 2 1 0 0 0 0 1 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077845 > ALDRICH > 411140 > - > - > - > - > 16265015 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 7.0558 -6.4578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3319 -6.0658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6284 -6.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -5.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 -7.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 -6.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -6.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -7.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -7.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 -6.0232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0764 -7.2809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 -6.6483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 1 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 2 1 1 0 0 0 0 1 11 1 0 0 0 0 3 2 1 0 0 0 0 1 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077844 > ALDRICH > 411132 > - > - > - > - > 16265015 $$$$ 27 29 0 0 1 0 0 0 0 0 1 V2000 8.7349 -6.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0145 -6.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4432 -6.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4311 -5.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7106 -5.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0023 -5.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2843 -5.0608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2721 -4.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1394 -5.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1272 -4.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4068 -3.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -5.4730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9006 -5.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -5.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -5.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -5.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -6.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -6.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -6.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9006 -4.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -7.5326 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1836 -7.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 -7.9437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0452 -5.0619 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0452 -4.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -5.4730 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 2 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 14 21 2 0 0 0 0 19 22 1 0 0 0 0 17 25 1 0 0 0 0 7 13 1 1 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 5 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 22 23 2 0 0 0 0 22 24 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 25 26 2 0 0 0 0 25 27 1 0 0 0 0 G 22 19 NO2 G 25 17 NO2 M CHG 4 22 1 24 -1 25 1 27 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 22 23 24 M SBL 1 1 13 M SMT 1 NO2 M SBV 1 13 0.0000 0.8200 M SAL 2 3 25 26 27 M SBL 2 1 14 M SMT 2 NO2 M SBV 2 14 0.7100 -0.4200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674059 > ALDRICH > 461628 > - > - > - > - > 16265015 $$$$ 24 25 0 0 1 0 0 0 0 0 1 V2000 5.7042 -6.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3667 -6.5917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4125 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6625 -7.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -6.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -6.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2583 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -7.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -5.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -4.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4042 -7.8333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6625 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9583 -7.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9583 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2583 -7.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1083 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 16 2 0 0 0 0 4 14 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 2 9 1 6 0 0 0 1 10 1 6 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 8 1 0 0 0 0 18 8 2 0 0 0 0 19 7 1 0 0 0 0 20 7 2 0 0 0 0 21 2 1 0 0 0 0 22 1 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 15 3 1 0 0 0 0 13 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066546 > FLUKA > 14630 > - > - > - > - > 16265015 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 0.0911 0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 0.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 -1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.1068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 2 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 10 9 1 0 0 0 1 11 1 6 0 0 9 12 1 1 0 0 10 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 18 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216672 > ALDRICH > 461520 > FLUKA > 15147 > SIGMA > P7709 > 16265015 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 3.8417 -2.9708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0167 -2.9708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0958 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -4.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -4.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -4.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -1.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 1 6 1 1 0 0 0 2 7 1 6 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 8 2 0 0 0 0 13 9 2 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 5 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037918 >