11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042186 > ALDRICH > 339547 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 1.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -1.4238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -1.4238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 1.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 4 6 2 0 5 8 2 0 2 6 1 0 3 7 2 0 4 8 1 0 3 9 1 0 2 10 1 0 4 7 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010329 > ALDRICH > 290173 > FLUKA > 36889 > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 1 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016980 > ALDRICH > 453137 > - > - > - > - > 16318793 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.2761 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003299 > SIGMA-ALDRICH > 12015 > ALDRICH > 418099 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6981 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -3.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2551 -4.0552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -2.2583 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07371506 > ALDRICH > 682489 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7023 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -2.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 -3.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -4.3542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04973581 > ALDRICH > 673722 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7023 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -2.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 -1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 -3.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -4.3563 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016587 > ALDRICH > 674036 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017348 > ALDRICH > 516775 > - > - > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007709 > ALDRICH > A9628 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039291 > ALDRICH > 593400 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 8 1 0 7 8 2 0 8 9 1 0 4 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042527 > ALDRICH > 348074 > - > - > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 5 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861388 > ALDRICH > 518301 > - > - > - > - > 16318793 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 0.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 3 5 1 0 2 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 2 0 6 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 6 7 8 9 10 11 12 M SBL 1 1 5 M SMT 1 ^Boc M SBV 1 5 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321273 > ALDRICH > 472654 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 2 10 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143261 > ALDRICH > 465232 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0692 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 10 2 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143288 > ALDRICH > 537241 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 1 10 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01090997 > ALDRICH > 526274 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.8667 0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 1.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -1.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 -1.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 4 8 2 0 3 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001285 > ALDRICH > 157279 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 5 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003370 > ALDRICH > 419370 > FLUKA > 37520 > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041874 > ALDRICH > 527424 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 8 1 0 7 8 2 0 8 9 1 0 4 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00142872 > ALDRICH > 528978 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016981 > ALDRICH > 644188 > - > - > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 4 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -3.1674 3.4747 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056104 > ALDRICH > C4753 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011686 > ALDRICH > 168637 > FLUKA > 37513 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3524 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -1.8394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 1.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.8394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 0.6361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 1 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 6 2 0 8 5 1 0 4 9 2 0 4 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010326 > ALDRICH > 265179 > FLUKA > 36886 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3539 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -1.8394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 1.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 1.8394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.0027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 1 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 6 2 0 8 5 1 0 4 9 2 0 4 10 1 0 11 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010328 > ALDRICH > 265160 > FLUKA > 36888 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 4 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003333 > ALDRICH > D108200 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003306 > ALDRICH > 141240 > FLUKA > 24615 > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 4 9 1 0 0 0 3 10 1 0 0 0 1 11 1 0 0 0 7 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788530 > ALDRICH > 593516 > - > - > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.9320 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -1.5333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 3.0722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -3.0722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 1.5276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -1.5333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003303 > ALDRICH > 103748 > FLUKA > 76690 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3539 -0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 1.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -1.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 1.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 4 5 2 0 1 6 1 0 3 7 1 0 2 8 1 0 9 10 1 0 3 10 2 0 8 9 2 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003324 > ALDRICH > 189839 > FLUKA > 37511 > - > - > 16318793 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.2497 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 2 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -5.7737 4.5726 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063422 > ALDRICH > A0786 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016611 > ALDRICH > 368113 > FLUKA > 37523 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003302 > ALDRICH > F4807 > FLUKA > 46550 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003348 > ALDRICH > F5005 > FLUKA > 46560 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003378 > ALDRICH > 128376 > FLUKA > 46570 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039576 > ALDRICH > 263826 > - > - > - > - > 16318793 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.4967 0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -1.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 3 10 1 0 5 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043412 > ALDRICH > 68259 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3638 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.6102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -1.8392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 6 2 0 4 8 1 0 4 9 2 0 1 10 1 0 11 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003305 > ALDRICH > 146757 > FLUKA > 35250 > RIEDEL > 62478 > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.0947 -6.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -7.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -7.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -7.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -6.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -6.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -5.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -4.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -4.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 -7.8507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2318 -6.2007 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2318 -5.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 -6.6118 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 5 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 7.0900 -6.5100 6.8800 -6.1500 M SMT 1 NO2 M SBV 1 9 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007289 > ALDRICH > C58800 > FLUKA > 25407 > - > - > 16318793 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.8458 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 0.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 2 9 1 0 7 10 2 0 7 11 1 0 4 12 1 0 13 14 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SMT 1 • H2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149124 > ALDRICH > 259594 > - > - > - > - > 16318793 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674109 > ALDRICH > 467030 > - > - > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.5417 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -7.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -5.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -5.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -4.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 -4.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6954 -5.9195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -7.5917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0962 -7.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -8.4236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 2 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 4.9500 -7.2700 5.1600 -7.6200 M SMT 1 NO2 M SBV 1 9 0.7200 0.4300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007293 > ALDRICH > 139033 > FLUKA > 25404 > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.6173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 2 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00204031 > ALDRICH > 523151 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00156887 > ALDRICH > 515396 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 4 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003330 > ALDRICH > 137286 > FLUKA > 18302 > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.5958 -6.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -7.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -7.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0279 -7.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0279 -6.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -5.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -5.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -4.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -4.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7496 -5.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -7.6084 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1504 -7.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -8.4403 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 2 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 5.0000 -7.2900 5.2100 -7.6400 M SMT 1 NO2 M SBV 1 9 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007337 > ALDRICH > 275352 > FLUKA > 55967 > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.6340 -7.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 -6.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -6.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 -6.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 -4.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 -5.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -4.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0407 -7.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 -6.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 -4.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 -8.1807 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3577 -8.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 -8.5918 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 10 7 1 0 0 0 0 1 11 1 0 0 0 0 2 1 2 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 1 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 5.4300 -7.9000 5.8400 -7.9000 M SMT 1 NO2 M SBV 1 9 -0.0100 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007109 > ALDRICH > 156167 > FLUKA > 55969 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 5 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003370 > ALDRICH > D108405 > FLUKA > 37520 > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 3 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003325 > ALDRICH > 260843 > FLUKA > 91935 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070755 > ALDRICH > 528870 > - > - > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 -1.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2069 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -0.2042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 2 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -8.4105 5.3810 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007332 > ALDRICH > H48107 > FLUKA > 55972 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003307 > ALDRICH > D56500 > FLUKA > 35260 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.4523 -4.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -5.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4915 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4915 -4.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -4.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 -4.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 -5.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01934409 > ALDRICH > 680133 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003351 > ALDRICH > D56608 > - > - > - > - > 16318793 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.2761 1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001457 > ALDRICH > 108464 > FLUKA > 28972 > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -5.1108 3.3974 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007249 > ALDRICH > N10845 > FLUKA > 72790 > - > - > 16318793 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 4.9916 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 -3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -2.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -3.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 6 8 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007010 > ALDRICH > 324140 > FLUKA > 00502 > - > - > 16318793 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 4.9916 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 -3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -2.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -3.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 6 8 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007010 > ALDRICH > 251763 > FLUKA > 00502 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 6 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010293 > ALDRICH > 265152 > - > - > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003350 > ALDRICH > C23403 > FLUKA > 23480 > - > - > 16318793 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7133 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001572 > ALDRICH > T12203 > FLUKA > 87320 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003317 > ALDRICH > S356 > FLUKA > 84162 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003368 > ALDRICH > H19808 > FLUKA > 54580 > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0171 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -1.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 1.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 3 7 1 0 2 8 1 0 6 9 1 0 4 6 2 0 1 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003329 > ALDRICH > T65404 > FLUKA > 79340 > - > - > 16318793 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.4245 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 2.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -1.6495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0008 -2.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -2.0606 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7125 0.8258 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7125 1.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 0.4146 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 3 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 M CHG 4 9 1 11 -1 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -12.3456 9.5465 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 12 13 14 M SBL 2 1 12 M SMT 2 NO2 M SBV 2 12 -11.6323 10.7842 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013376 > ALDRICH > D193607 > - > - > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 6 12 1 0 2 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167387 > ALDRICH > 328936 > - > - > - > - > 16318793 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 2.1008 -4.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -5.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 -4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 -4.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -3.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -2.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -2.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -2.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -3.6424 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2378 -2.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 -4.0535 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3872 -3.6424 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3872 -2.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -4.0535 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 10 5 NO2 G 13 1 NO2 M CHG 4 10 1 12 -1 13 1 15 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 10 11 12 M SBL 1 1 5 M SDI 1 4 4.1000 -3.9500 3.8900 -3.6000 M SMT 1 NO2 M SBV 1 5 -0.7100 -0.4100 M SAL 2 3 13 14 15 M SBL 2 1 6 M SDI 2 4 1.7200 -3.6000 1.5100 -3.9500 M SMT 2 NO2 M SBV 2 6 0.7200 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007133 > ALDRICH > 117501 > FLUKA > 41900 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010292 > ALDRICH > 265144 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631571 > ALDRICH > 526606 > - > - > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.3616 -8.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -7.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -7.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -7.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -6.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -4.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -6.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -4.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 -7.4210 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5079 -7.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -8.2529 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 1 2 1 0 0 0 0 3 2 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 3 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 6.4400 -7.4500 6.6500 -7.1000 M SMT 1 NO2 M SBV 1 9 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007117 > ALDRICH > 144320 > FLUKA > 55971 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.4375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 4 1 0 0 0 0 5 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093999 > ALDRICH > 543314 > - > - > - > - > 16318793 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.1602 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 -0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 -0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -0.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 -1.4569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 0.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 1.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 1.0931 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8432 1.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 0.6806 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 2 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.9700 -0.4900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051833 > ALDRICH > 652784 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0665 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 1.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 1.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 0.2123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -1.4348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010127 > ALDRICH > 35248 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010860 > ALDRICH > 292338 > - > - > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8335 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 1 3 1 0 2 4 1 0 1 5 2 0 1 6 1 0 6 7 2 0 5 8 1 0 2 8 2 0 3 9 2 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003377 > ALDRICH > B57400 > FLUKA > 16300 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0665 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 1.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 1.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 0.2123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -1.4348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010127 > ALDRICH > 254835 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 1 8 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003331 > ALDRICH > 447706 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 4 10 1 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06252606 > ALDRICH > 674028 > - > - > - > - > 16318793 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3560 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0320 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4430 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8541 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 2 9 1 0 7 10 1 0 7 11 2 0 4 12 1 0 12 13 2 0 12 14 1 0 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -4.2424 3.6638 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00130110 > ALDRICH > 652768 > - > - > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003345 > ALDRICH > B57206 > FLUKA > 16290 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 3 9 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006939 > ALDRICH > 54590 > FLUKA > 54589 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 3 9 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006939 > ALDRICH > 144088 > FLUKA > 54589 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003317 > ALDRICH > 84160 > FLUKA > 84162 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011735 > ALDRICH > 306002 > - > - > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039570 > ALDRICH > 550779 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 3 9 1 0 0 0 2 10 1 0 0 0 7 11 2 0 0 0 7 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016592 > ALDRICH > 493864 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631323 > ALDRICH > 526592 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003352 > ALDRICH > 139408 > FLUKA > 35280 > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061195 > ALDRICH > 449342 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6479 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 7 8 2 0 7 9 1 0 2 10 1 0 1 11 1 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276775 > ALDRICH > 652393 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010327 > ALDRICH > 265187 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003319 > ALDRICH > 319805 > - > - > - > - > 16318793 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6453 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007005 > ALDRICH > 180548 > FLUKA > 00136 > - > - > 16318793 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 1 11 1 0 11 12 2 0 11 13 1 0 3 14 1 0 14 15 2 0 14 16 1 0 M CHG 4 11 1 13 -1 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 14 15 16 M SBL 2 1 14 M SMT 2 NO2 M SBV 2 14 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007103 > ALDRICH > 276804 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 8 1 0 7 8 2 0 8 9 1 0 4 10 1 0 3 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631443 > ALDRICH > 526428 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 5 8 1 0 3 9 1 0 9 10 1 0 9 11 2 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039224 > ALDRICH > 474657 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.0291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 2 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 7 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411310 > ALDRICH > 638846 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798118 > ALDRICH > 647365 > - > - > - > - > 16318793 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -0.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 -0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 2 4 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 1 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010699 > ALDRICH > 290971 > - > - > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3395 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 0.2033 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 1.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 1.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 4 6 2 0 6 7 1 0 5 7 2 0 2 8 1 0 3 9 2 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003300 > ALDRICH > B57001 > FLUKA > 16280 > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010216 > ALDRICH > 292311 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 1 11 1 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003320 > ALDRICH > 261815 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 1 8 1 0 0 0 4 9 1 0 0 0 7 10 2 0 0 0 7 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00462864 > ALDRICH > 661899 > - > - > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039573 > ALDRICH > 550760 > - > - > - > - > 16318793 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6494 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007028 > ALDRICH > H2120 > FLUKA > 75170 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 7 9 2 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003379 > ALDRICH > 112216 > FLUKA > 23491 > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083538 > ALDRICH > 529192 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -5.4668 3.1911 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007346 > ALDRICH > 130176 > FLUKA > 72802 > - > - > 16318793 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003304 > ALDRICH > 124974 > FLUKA > 23470 > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 1 11 1 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003321 > ALDRICH > 283444 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 4 11 1 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051690 > ALDRICH > 497592 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 1 11 1 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003318 > ALDRICH > 122130 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 2 11 1 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083523 > ALDRICH > 529176 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3435 1.4107 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9570 2.1580 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6438 2.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 0.3520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 -2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007078 > ALDRICH > C58703 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 1 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061196 > ALDRICH > 529184 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061230 > ALDRICH > 330663 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 3 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671100 > ALDRICH > 463469 > - > - > - > - > 16318793 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -4.3988 3.1911 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007132 > ALDRICH > N10802 > FLUKA > 72780 > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00156140 > ALDRICH > 523917 > - > - > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 5 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042298 > ALDRICH > 454281 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052184 > ALDRICH > 346063 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.5844 -2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -2.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -3.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 -3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 -2.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -2.5781 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -4.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 -2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 -2.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797226 > ALDRICH > 702994 > - > - > - > - > 16318793 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4132 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00100097 > ALDRICH > 702986 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 1 0 7 9 2 0 2 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095000 > ALDRICH > 706310 > - > - > - > - > 16318793 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 8 5 1 0 9 8 1 0 8 10 2 0 6 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03407341 > ALDRICH > 709824 > - > - > - > - > 16318793 $$$$