11 11 0 0 0 0 0 0 0 0 1 V2000 4.8127 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -4.0552 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -3.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -2.8573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00837316 > ALDRICH > 678902 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3135 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.4275 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -0.4171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 0.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 0.1943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 6 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788493 > ALDRICH > 684651 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.8971 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -4.0562 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9755 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -4.0552 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00672930 > ALDRICH > 681113 > - > - > - > - > 16353354 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.3347 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 4 5 6 7 8 9 M SBL 1 1 3 M SMT 1 CH3(CH2)4CH^2 M SBV 1 3 -5.0474 4.5518 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004426 > ALDRICH > 146870 > FLUKA > 75192 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.8127 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -4.0573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -4.0573 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -2.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04108278 > ALDRICH > 678910 > - > - > - > - > 16353354 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 9 1 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 3 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002798 > ALDRICH > K3506 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.5958 -6.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -7.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -7.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0279 -7.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0279 -6.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -5.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -5.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -4.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -4.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7496 -5.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -7.6084 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1504 -7.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -8.4403 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 2 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 5.0000 -7.2900 5.2100 -7.6400 M SMT 1 NO2 M SBV 1 9 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007338 > ALDRICH > 247871 > FLUKA > 73820 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002412 > ALDRICH > 135577 > FLUKA > 23520 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.8127 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3715 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3715 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -4.0552 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -4.0552 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05863523 > ALDRICH > 694800 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0273 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5861 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1057 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5861 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 -4.3562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -3.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00460423 > ALDRICH > 691445 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9002 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 -3.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4572 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045842 > ALDRICH > 694819 > - > - > - > - > 16353354 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.3347 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 4 5 6 7 8 9 M SBL 1 1 3 M SMT 1 CH3(CH2)4CH^2 M SBV 1 3 -5.0474 4.5518 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004426 > ALDRICH > 75190 > FLUKA > 75192 > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.2076 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4424 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4424 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002420 > ALDRICH > 246018 > FLUKA > 91970 > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.0079 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 -3.2196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1839 -4.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -4.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9531 -3.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -2.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 -3.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0254 -2.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -2.7537 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7585 -2.2851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 -2.3890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -3.1140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 2 9 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08445821 > ALDRICH > 694398 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9002 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 -2.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 -1.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -4.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -2.5031 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00227745 > ALDRICH > 686425 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.8981 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9373 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9373 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 -2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -1.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -4.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 -3.6990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 3 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00579106 > ALDRICH > 686433 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002419 > ALDRICH > I7675 > FLUKA > 57730 > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 3 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -7.2432 3.2513 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024240 > ALDRICH > 73815 > - > - > - > - > 16353354 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 4 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 ^NO2 M SBV 1 10 -6.7706 4.3212 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 13 14 15 M SBL 2 1 13 M SMT 2 NO2 M SBV 2 13 -5.3466 3.0880 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024256 > ALDRICH > 41920 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002496 > ALDRICH > 138584 > FLUKA > 57731 > - > - > 16353354 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0057 0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 1.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 2.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 0.8043 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7047 1.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 0.3932 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7047 -1.6309 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0074 -2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 -2.0420 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 3 1 0 2 4 2 0 5 6 2 0 4 6 1 0 1 5 1 0 7 5 1 0 7 8 2 0 7 9 1 0 1 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 M CHG 4 10 1 12 -1 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -12.4136 8.0037 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 13 14 15 M SBL 2 1 13 M SMT 2 NO2 M SBV 2 13 -13.1211 6.7890 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017006 > ALDRICH > 137952 > FLUKA > 41910 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002418 > ALDRICH > D57450 > FLUKA > 35310 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 2 10 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002416 > ALDRICH > 144940 > FLUKA > 35301 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3638 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.6102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -1.8392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 6 2 0 4 8 1 0 4 9 2 0 1 10 1 0 11 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002414 > ALDRICH > 139572 > FLUKA > 35300 > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.8689 -4.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -5.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -5.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -5.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -4.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -4.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -4.6948 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -6.4917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -5.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -4.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -4.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -4.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002442 > ALDRICH > 254681 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.2076 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4424 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4424 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002420 > ALDRICH > 120979 > FLUKA > 91970 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002494 > ALDRICH > D57507 > FLUKA > 35321 > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.6414 -7.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3173 -6.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -6.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3173 -6.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -4.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -5.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -4.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 -7.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -6.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3173 -4.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 -8.1807 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3535 -8.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 -8.5918 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 7 10 1 0 0 0 0 1 11 1 0 0 0 0 2 1 2 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 1 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 5.4300 -7.9000 5.8400 -7.9000 M SMT 1 NO2 M SBV 1 9 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007110 > ALDRICH > H48409 > FLUKA > 55970 > - > - > 16353354 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.4953 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 -0.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 1 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 13 M SMT 1 • H2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002453 > ALDRICH > 91942 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.6196 -6.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 -7.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -7.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 -7.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 -6.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -5.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -4.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -4.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 -4.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -8.2633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7679 -7.4478 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4804 -7.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 -8.2756 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 4 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 6.4200 -7.4700 6.6200 -7.1200 M SMT 1 NO2 M SBV 1 9 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007079 > ALDRICH > C60007 > FLUKA > 25450 > - > - > 16353354 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7847 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239430 > ALDRICH > 442879 > FLUKA > 51955 > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0016 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -1.0285 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.8364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 0.5902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.0285 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 1.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 1 3 1 0 4 6 2 0 1 5 2 0 5 6 1 0 1 7 1 0 7 8 2 0 2 9 1 0 4 10 1 0 3 11 1 0 6 12 1 0 7 13 1 0 2 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009613 > ALDRICH > 326267 > FLUKA > 87260 > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.0947 -6.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -7.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -7.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -7.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -6.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -6.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -5.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -4.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -4.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 -7.8507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2318 -6.2007 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2318 -5.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 -6.6118 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 5 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 7.0900 -6.5100 6.8800 -6.1500 M SMT 1 NO2 M SBV 1 9 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007290 > ALDRICH > C60201 > FLUKA > 25451 > - > - > 16353354 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001461 > ALDRICH > 101834 > FLUKA > 28945 > - > - > 16353354 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014382 > ALDRICH > 358940 > FLUKA > 51945 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 7 9 2 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002533 > ALDRICH > 206547 > FLUKA > 57735 > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 2 10 1 0 0 0 3 11 1 0 0 0 4 12 1 0 0 0 7 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00800378 > ALDRICH > 559962 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.8607 -6.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 -6.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 -7.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 -6.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 -6.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 -5.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 -4.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 -4.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 -4.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -5.7284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 -8.2037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2861 -8.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -8.6148 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 3 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 5.3600 -7.9200 5.7700 -7.9200 M SMT 1 NO2 M SBV 1 9 0.0000 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007209 > ALDRICH > C59602 > FLUKA > 25410 > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.6180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4416 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 7 10 2 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -6.1016 4.5998 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007069 > ALDRICH > 141208 > FLUKA > 25408 > - > - > 16353354 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 1 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021686 > ALDRICH > 41740 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 4 9 1 0 0 0 7 10 1 0 0 0 7 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002512 > ALDRICH > D110000 > FLUKA > 37600 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002530 > ALDRICH > 128384 > FLUKA > 46600 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002530 > ALDRICH > 418846 > FLUKA > 46600 > - > - > 16353354 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 1 0 3 2 1 0 4 3 1 0 6 4 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 3 12 1 0 11 12 2 0 12 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00152304 > ALDRICH > 514101 > - > - > - > - > 16353354 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 6.7256 -7.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 -7.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -7.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 -6.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 -6.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -5.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -5.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2992 -4.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 -4.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4461 -7.5866 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1586 -7.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4465 -8.4144 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5789 -7.5795 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8664 -7.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -8.4073 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 7 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 4 2 0 0 0 0 6 5 2 0 0 0 0 4 6 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 10 1 NO2 G 13 2 NO2 M CHG 4 10 1 12 -1 13 1 15 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 10 11 12 M SBL 1 1 5 M SDI 1 4 7.1000 -7.6100 7.3000 -7.2600 M SMT 1 NO2 M SBV 1 5 -0.7200 0.4200 M SAL 2 3 13 14 15 M SBL 2 1 6 M SDI 2 4 4.7000 -7.2600 4.9100 -7.6200 M SMT 2 NO2 M SBV 2 6 0.7200 0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007253 > ALDRICH > 121258 > FLUKA > 41950 > SIGMA > D5420 > 16353354 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002398 > FLUKA > 12354 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 1 7 1 0 4 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002456 > SIGMA-ALDRICH > 427608 > ALDRICH > 152706 > FLUKA > 47480 > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9585 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 -2.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -4.3542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -2.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797980 > ALDRICH > 686417 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 1 7 1 0 4 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002456 > SIGMA-ALDRICH > 242381 > ALDRICH > 152706 > FLUKA > 47480 > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0293 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 -3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -2.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 -4.0573 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 -2.8594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07368968 > ALDRICH > 668036 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 3 9 1 0 2 10 1 0 7 11 2 0 7 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002550 > ALDRICH > D64007 > - > - > - > - > 16353354 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.4139 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 6 1 0 1 4 2 0 2 5 2 0 1 6 1 0 3 7 1 0 2 8 1 0 1 9 1 0 3 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002716 > ALDRICH > D4379 > FLUKA > 40340 > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.4681 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 -3.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -3.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 -3.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 -2.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4681 -2.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9850 -3.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 -2.8379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4572 -4.0566 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 -4.0378 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077480 > ALDRICH > 443824 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.5417 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -7.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 -6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -5.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -5.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -4.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 -4.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6954 -5.9195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -7.5917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0962 -7.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -8.4236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 2 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 4.9500 -7.2700 5.1600 -7.6200 M SMT 1 NO2 M SBV 1 9 0.7200 0.4300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007294 > ALDRICH > 125113 > FLUKA > 25415 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 4 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00665762 > ALDRICH > 535982 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3422 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 1.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 -1.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -0.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 4 5 2 0 2 6 1 0 7 8 1 0 3 8 2 0 6 7 2 0 4 9 1 0 3 10 1 0 11 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002509 > ALDRICH > 37580 > SIGMA > P5630 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016494 > ALDRICH > 516759 > - > - > - > - > 16353354 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 2 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 3 11 1 0 0 0 1 12 1 0 0 0 4 13 1 0 0 0 6 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 -3.1490 3.2470 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093916 > ALDRICH > 535532 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002457 > ALDRICH > C70908 > FLUKA > 26320 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 4 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051758 > ALDRICH > 411523 > FLUKA > 33960 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.6202 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.8550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010615 > ALDRICH > 297836 > FLUKA > 24618 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002417 > ALDRICH > 178039 > FLUKA > 24620 > - > - > 16353354 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.4611 -2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9412 -2.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -2.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -3.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 -1.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -2.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -3.7577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 -4.3566 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -2.5555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -1.9566 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 -3.7555 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075244 > ALDRICH > 341886 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.7929 0.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 5 8 1 0 0 0 2 9 1 0 0 0 1 9 1 0 0 0 7 10 1 0 0 0 9 11 2 0 0 0 3 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060699 > ALDRICH > 344281 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 6 10 1 0 0 0 4 11 1 0 0 0 2 12 1 0 0 0 1 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055557 > ALDRICH > 439533 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3280 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 1.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -1.8392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -1.0084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 6 2 0 4 8 1 0 4 9 2 0 10 7 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002492 > ALDRICH > 144932 > - > - > - > - > 16353354 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.6188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 7 10 2 0 0 0 7 11 1 0 0 0 1 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 3 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 -4.6651 5.2579 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 15 16 17 M SBL 2 1 15 M SMT 2 NO2 M SBV 2 15 -3.9531 4.0247 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010131 > ALDRICH > D60850 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 10 1 0 1 7 1 0 6 8 1 0 3 9 1 0 10 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002409 > ALDRICH > 325198 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002419 > ALDRICH > 418463 > FLUKA > 57730 > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.4567 2.1526 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8445 2.8982 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7540 2.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 0.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -2.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007119 > ALDRICH > 228575 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.9467 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.8460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002405 > ALDRICH > 412244 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153168 > ALDRICH > 554332 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 2 7 1 1 0 0 5 8 1 1 0 0 7 9 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191730 > ALDRICH > 404853 > - > - > - > - > 16353354 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 1 11 1 0 0 0 3 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -4.3091 3.9388 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014691 > ALDRICH > 429848 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.2375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 6 9 1 0 0 0 7 10 2 0 0 0 7 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042289 > ALDRICH > 429910 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 7 10 1 0 0 0 7 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045801 > ALDRICH > 107905 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3583 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3583 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01320172 > ALDRICH > 550515 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 3 1 0 0 0 4 9 1 0 0 0 2 10 2 0 0 0 7 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094517 > ALDRICH > 552437 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 4 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143161 > ALDRICH > 544809 > - > - > - > - > 16353354 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.0298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3548 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 4 11 1 0 0 0 5 12 1 0 0 0 3 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 13 M SMT 1 NO2 M SBV 1 13 -3.5235 2.5466 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427137 > ALDRICH > 553867 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.8106 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3694 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -2.2583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -4.0552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 -4.0552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3694 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 7 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042398 > ALDRICH > 345784 > - > - > - > - > 16353354 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 6.0095 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -6.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7225 -6.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -6.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7225 -6.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -5.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -8.2366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -4.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -4.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 -4.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 -7.4194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8530 -7.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -8.2430 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4428 -7.4194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1553 -7.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 -8.2472 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 4 6 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 11 2 NO2 G 14 3 NO2 M CHG 4 11 1 13 -1 14 1 16 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 11 12 13 M SBL 1 1 6 M SDI 1 4 4.7000 -7.1000 4.9100 -7.4500 M SMT 1 NO2 M SBV 1 6 0.7200 0.4200 M SAL 2 3 14 15 16 M SBL 2 1 7 M SDI 2 4 7.0900 -7.4500 7.3000 -7.1000 M SMT 2 NO2 M SBV 2 7 -0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007080 > ALDRICH > C38907 > - > - > - > - > 16353354 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 10 2 0 0 0 8 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004425 > ALDRICH > P45001 > FLUKA > 80500 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002506 > ALDRICH > H20008 > FLUKA > 54620 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0312 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079706 > ALDRICH > 591580 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 4 10 1 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143263 > ALDRICH > 392383 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.0285 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 1.2450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -3.2549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 2.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 3.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 3.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055370 > ALDRICH > 367931 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079731 > ALDRICH > 631736 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1987 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 4 9 2 0 7 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01320151 > ALDRICH > 514608 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 10 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 1 8 1 0 0 0 4 9 1 0 0 0 10 11 1 0 0 0 6 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04973422 > ALDRICH > 638900 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 8 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 6 9 2 0 0 0 5 10 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 -6.5005 4.0935 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04117949 > ALDRICH > 659304 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 10 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 3 9 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011670 > ALDRICH > 264296 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 11 1 0 1 7 1 0 6 8 1 0 4 9 1 0 3 10 1 0 11 12 2 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002408 > ALDRICH > 303623 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3547 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 0.4333 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 1.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -1.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002458 > ALDRICH > I10600 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 4 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011672 > ALDRICH > 264318 > - > - > - > - > 16353354 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.0735 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 0.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 0.8329 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -0.8171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7890 -0.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 2 7 1 0 0 0 1 8 2 0 0 0 1 9 1 0 0 0 6 10 1 0 0 0 5 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 3 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 -2.2009 2.2432 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799521 > ALDRICH > 468983 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.3811 -2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 -3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 -2.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -1.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 -2.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -3.7821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -4.3763 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042463 > ALDRICH > 341355 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.6202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042468 > ALDRICH > 436763 > FLUKA > 24622 > - > - > 16353354 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 0.7120 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.4416 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7095 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0291 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.6180 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 4 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -4.3583 3.6545 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 14 15 16 M SBL 2 1 14 M SMT 2 ^NO2 M SBV 2 14 -5.0703 4.8877 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007104 > ALDRICH > 128848 > FLUKA > 42260 > - > - > 16353354 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.3164 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -0.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 -0.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -0.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 0.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 7 1 0 1 4 2 0 3 5 2 0 2 6 1 0 6 7 1 0 1 8 1 0 3 9 1 0 2 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004197 > ALDRICH > 205265 > FLUKA > 40320 > - > - > 16353354 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 5 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002674 > ALDRICH > 338273 > FLUKA > 67435 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 4 8 1 0 7 9 1 0 7 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002489 > ALDRICH > F6605 > FLUKA > 46590 > - > - > 16353354 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.4253 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.2866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 2.1111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -2.4260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 0.9716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.2866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002406 > ALDRICH > P5360 > FLUKA > 76700 > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 2 8 1 0 4 9 1 0 7 10 1 0 7 11 2 0 3 12 1 0 1 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153101 > ALDRICH > 643300 > - > - > - > - > 16353354 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.7250 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -0.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -0.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7208 -0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01632027 > ALDRICH > 15035 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.5352 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -1.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -2.4260 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 1.1001 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002441 > ALDRICH > D43603 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.6180 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4416 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 3 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -2.5406 1.7896 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074899 > ALDRICH > 330191 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002491 > ALDRICH > C24604 > FLUKA > 23530 > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.6297 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -7.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -6.2674 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7667 -5.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -6.6785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 5 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 6.6200 -6.5800 6.4200 -6.2200 M SMT 1 NO2 M SBV 1 8 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007137 > ALDRICH > 127698 > FLUKA > 72893 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002531 > ALDRICH > 135585 > FLUKA > 23550 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3166 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 0.1963 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -1.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 3 6 1 0 1 7 1 0 3 8 1 0 7 9 2 0 9 10 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002402 > ALDRICH > 137677 > FLUKA > 16320 > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0114 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 1.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.5873 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -1.0141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -1.8049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 1.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 5 2 0 3 6 1 0 7 6 2 0 4 8 2 0 2 9 1 0 6 10 1 0 7 11 1 0 4 12 1 0 5 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077479 > ALDRICH > 405388 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002446 > ALDRICH > 126209 > FLUKA > 37528 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 3 2 0 0 0 2 9 2 0 0 0 8 10 1 0 0 0 7 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010390 > ALDRICH > 275697 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3366 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.4324 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 4 6 2 0 6 7 1 0 5 7 2 0 3 8 2 0 3 9 1 0 10 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002487 > ALDRICH > 186295 > FLUKA > 16330 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143423 > ALDRICH > 636452 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002439 > SIGMA-ALDRICH > 247588 > FLUKA > 84215 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002439 > SIGMA-ALDRICH > 105910 > FLUKA > 84215 > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.5609 -6.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -6.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -7.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -6.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -6.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -5.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -4.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -4.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -8.2203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9863 -8.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -8.6314 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 3 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 5.0600 -7.9400 5.4700 -7.9400 M SMT 1 NO2 M SBV 1 8 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007352 > ALDRICH > 461091 > FLUKA > 72910 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.4011 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -0.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 9 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093672 > ALDRICH > 514780 > - > - > - > - > 16353354 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.6045 -0.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 -0.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 1 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03426042 > ALDRICH > 86987 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.3089 -6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -7.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 -6.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -5.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -5.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -4.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4614 -7.5834 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1739 -7.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4577 -8.4153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7333 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 4 2 0 0 0 0 7 12 1 0 0 0 0 G 9 4 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 6 M SDI 1 4 7.1100 -7.6100 7.3200 -7.2600 M SMT 1 NO2 M SBV 1 6 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007251 > ALDRICH > 185329 > FLUKA > 72902 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0200 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 1.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 1.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -1.7948 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 1 6 1 0 3 7 1 0 6 8 2 0 8 9 1 0 7 9 2 0 10 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002529 > ALDRICH > 108510 > FLUKA > 16340 > - > - > 16353354 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.1280 -2.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -2.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -2.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 -2.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 -3.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -3.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 -1.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 -2.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 -3.7219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -1.9219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -4.3198 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6066 -4.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -4.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 6 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.0000 0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075422 > ALDRICH > 348899 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.4253 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002547 > ALDRICH > 240141 > FLUKA > 54630 > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.4253 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002547 > ALDRICH > H20059 > FLUKA > 54630 > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.9585 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -4.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -3.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 10 5 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002510 > SIGMA-ALDRICH > 27645 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.9585 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -4.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -3.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 10 5 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002510 > SIGMA-ALDRICH > 398225 > - > - > - > - > 16353354 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.4381 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -0.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002109 > FLUKA > 12104 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00142874 > ALDRICH > 563498 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3583 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.8542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 6 1 2 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 1 1 0 0 0 0 10 5 1 0 0 0 0 11 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00269641 > ALDRICH > 571113 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0001 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 1.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 0.1890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.1890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 5 2 0 2 6 1 0 3 7 1 0 4 8 1 0 9 10 2 0 4 10 1 0 3 11 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002411 > ALDRICH > 190039 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.6010 -1.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 1.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 0.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.1974 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5309 -0.2045 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8409 0.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055635 > ALDRICH > 481904 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 -2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.0582 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -3.2779 2.4005 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00071505 > ALDRICH > 117188 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7170 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0014 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 1 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 -4.0231 3.0078 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134238 > ALDRICH > 362654 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060674 > ALDRICH > 357782 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3426 1.8939 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9588 2.6398 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6396 2.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -0.1357 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 1.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -0.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 -2.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007087 > ALDRICH > 275883 > - > - > - > - > 16353354 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001545 > ALDRICH > 328367 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 5 10 1 0 0 0 4 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010267 > ALDRICH > 263516 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.1478 0.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 1.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -1.2340 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4358 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 3 2 0 0 0 2 9 2 0 0 0 8 10 1 0 0 0 5 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 -3.8071 3.2365 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134558 > ALDRICH > 381845 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 1 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002462 > SIGMA-ALDRICH > 37570 > ALDRICH > D109606 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 5 8 1 0 3 10 1 0 9 10 2 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010323 > ALDRICH > 290181 > - > - > - > - > 16353354 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012304 > ALDRICH > 305138 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4402 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191851 > ALDRICH > 408085 > - > - > - > - > 16353354 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.2811 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -0.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 -0.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 2 11 1 0 0 0 1 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149094 > ALDRICH > 251011 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042477 > ALDRICH > 369098 > - > - > - > - > 16353354 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 1.4500 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -4.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -6.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -6.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -5.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8333 -4.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 9 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 10 11 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063200 > ALDRICH > M27387 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 4 10 1 0 0 0 2 11 1 0 0 0 1 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075281 > ALDRICH > 343978 > - > - > - > - > 16353354 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 7 2 0 0 0 1 8 1 0 0 0 6 9 2 0 0 0 6 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002804 > ALDRICH > M27409 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 4 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002415 > ALDRICH > 175544 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.6297 -6.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 -7.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -7.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -7.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -6.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -5.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -4.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 -4.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 -4.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -8.2633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.7881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7667 -4.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -6.1992 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 5 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 6.6200 -6.1000 6.4200 -5.7400 M SMT 1 NO2 M SBV 1 9 -0.7100 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007214 > ALDRICH > C59807 > FLUKA > 25440 > - > - > 16353354 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.7849 0.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -0.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 3 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075003 > ALDRICH > 333115 > - > - > - > - > 16353354 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 0.3884 0.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 1.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 1.6472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -1.6472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 0.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 0.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 3 2 0 0 0 2 9 2 0 0 0 8 10 1 0 0 0 4 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167247 > ALDRICH > 363855 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 2 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040903 > ALDRICH > 664014 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.8309 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 -3.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 -4.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 -3.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 -2.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 -3.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -3.9997 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8230 -4.0239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8230 -3.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3052 -4.3229 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 11 1 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 3 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -0.5000 0.2800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024300 > ALDRICH > 115452 > - > - > - > - > 16353354 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.8599 0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 -1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 0.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013781 > ALDRICH > 453757 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6195 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 3 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060676 > ALDRICH > 560146 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 4 9 1 0 0 0 1 10 1 0 0 0 7 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002410 > ALDRICH > 248029 > - > - > - > - > 16353354 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3230 -0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 -0.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 1 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001387 > ALDRICH > 125490 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7117 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.6202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.8550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.0298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013306 > ALDRICH > 328154 > - > - > - > - > 16353354 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 5.7712 -2.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 -2.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -3.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -3.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 -1.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -2.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -3.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 -4.3547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2422 -3.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7618 -3.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -3.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8587 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3386 -3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3375 -3.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8174 -3.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2983 -3.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2994 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8195 -2.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8598 -2.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3778 -3.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7781 -3.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8163 -4.5755 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 19 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02662353 > ALDRICH > C44605 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 2 11 1 0 0 0 3 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061232 > ALDRICH > 333824 > - > - > - > - > 16353354 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.4043 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -0.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001400 > ALDRICH > C112852 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.3749 -2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8501 -2.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -1.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8892 -2.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -2.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -3.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -3.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8501 -3.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -2.5181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -4.3415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 -3.7203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074962 > ALDRICH > 332003 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 1 7 1 0 8 9 2 0 8 10 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002449 > ALDRICH > 183784 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 1 11 1 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002444 > ALDRICH > D124001 > - > - > - > - > 16353354 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 3 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002447 > ALDRICH > 253847 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002413 > ALDRICH > 225339 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8527 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6180 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 5 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -5.4141 6.9946 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01013599 > ALDRICH > 664855 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.0458 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 0.0969 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 0.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 0.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -1.1010 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079716 > ALDRICH > 665339 > - > - > - > - > 16353354 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.4535 2.1580 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8466 2.9055 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7583 2.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 0.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 0.9698 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -2.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 -0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007058 > ALDRICH > 329045 > SIGMA > F3511 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.1819 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -1.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -0.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 -0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -2.7221 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -2.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 3 1 0 0 0 0 5 6 1 0 0 0 0 1 2 2 0 0 0 0 5 7 2 0 0 0 0 3 4 2 0 0 0 0 2 8 1 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02068386 > ALDRICH > 664057 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 5 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002451 > ALDRICH > D109401 > FLUKA > 37530 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.4215 -2.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -2.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -2.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 -2.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -3.7543 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -4.3543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9785 -2.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 -1.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276864 > ALDRICH > 665312 > - > - > - > - > 16353354 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.0520 -3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -3.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 -3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -3.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 -3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -3.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -3.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 -3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 -2.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 -3.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051479 > ALDRICH > 399361 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013982 > ALDRICH > 664022 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 4 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002460 > ALDRICH > 149357 > FLUKA > 37550 > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 1 8 1 0 5 9 1 0 7 10 2 0 7 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052179 > ALDRICH > 446505 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.1129 -2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -2.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 -3.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -2.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1164 -1.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6308 -2.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -3.7622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -4.3562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042506 > ALDRICH > 536318 > - > - > - > - > 16353354 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -4.6809 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054694 > ALDRICH > 484970 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.4591 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4591 -2.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 -3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -3.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -3.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -4.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 -3.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 -4.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -2.8533 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002455 > ALDRICH > 461814 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 1 0 7 9 2 0 3 10 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00137818 > ALDRICH > 696099 > - > - > - > - > 16353354 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 2.0022 -0.7491 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 1 0 5 10 1 0 8 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A______40420 > ALDRICH > 40420 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 5 8 1 0 4 9 1 0 8 10 1 0 8 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00672929 > ALDRICH > 707368 > - > - > - > - > 16353354 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017547 > ALDRICH > 699926 > - > - > - > - > 16353354 $$$$