10 10 0 0 0 0 0 0 0 0 1 V2000 1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2354 0.0000 O 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 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 8 1 0 7 8 2 0 8 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06204205 > ALDRICH > 682241 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 1 8 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 SCH3 M SBV 1 8 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023242 > ALDRICH > 674885 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 2 8 2 0 4 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006666 > FLUKA > 11710 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3559 0.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 -0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -1.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 -0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 1.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -1.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 1 0 6 7 2 0 2 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006016 > FLUKA > 94220 > - > - > - > - > 16263422 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 6.3683 -3.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 -3.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3683 -2.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 -2.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9036 -2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9036 -3.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -3.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3683 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -2.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 2 0 0 0 0 3 5 1 0 0 0 0 13 14 1 0 0 0 0 2 4 1 0 0 0 0 14 15 2 0 0 0 0 5 6 1 0 0 0 0 15 16 1 0 0 0 0 1 6 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066494 > FLUKA > 04710 > - > - > - > - > 16263422 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.6791 -1.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -0.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 -1.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 1.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -1.2119 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1432 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -0.0487 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 2 4 1 0 5 6 1 0 1 6 2 0 2 7 2 0 3 8 2 0 4 9 1 0 6 10 1 0 4 11 1 0 9 12 2 0 9 13 1 0 11 14 1 0 12 15 1 0 13 16 2 0 16 17 1 0 3 4 1 0 15 17 2 0 M CHG 2 10 -1 18 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036211 > FLUKA > 04712 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 1 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006102 > ALDRICH > A52005 > FLUKA > 07850 > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -1.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 1 0 6 7 2 0 2 8 2 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006026 > FLUKA > 89310 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006018 > ALDRICH > 858471 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 1 8 1 0 6 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006017 > ALDRICH > 852473 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.5450 -5.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 -6.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -7.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9717 -6.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9717 -5.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -4.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -5.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6955 -7.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056025 > ALDRICH > 150649 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 5 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006097 > ALDRICH > C33204 > FLUKA > 24250 > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006019 > ALDRICH > 224588 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006034 > FLUKA > 30430 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 1 V2000 -0.9931 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0.2483 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9931 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2345 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 1.4862 0.1483 0.0000 N 0 0 0 0 0 0 0 0 0 0.2483 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0.2483 -2.0103 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2345 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 1.4862 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 2.7276 -2.0103 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 9 10 2 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192185 > ALDRICH > 414174 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4051 0.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -1.1990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 -1.1876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 2 5 1 0 4 6 2 0 2 7 2 0 3 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006041 > FLUKA > 82460 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006674 > SIGMA-ALDRICH > T5500 > FLUKA > 88481 > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7132 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 2 0 6 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006035 > FLUKA > 46850 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0015 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.4181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 5 1 0 1 4 2 0 1 5 1 0 4 6 1 0 1 7 1 0 3 8 2 0 6 9 2 0 7 10 2 0 7 11 1 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006027 > FLUKA > 75500 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.0714 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 -1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 -1.1775 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 1.2205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 0.4785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 1 3 1 0 1 4 2 0 5 6 2 0 4 6 1 0 5 7 1 0 4 8 1 0 2 5 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006108 > ALDRICH > 217735 > FLUKA > 07690 > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006115 > ALDRICH > 127493 > FLUKA > 69080 > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 1 7 2 0 0 0 3 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057341 > ALDRICH > 233625 > FLUKA > 88550 > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006028 > ALDRICH > D115207 > - > - > - > - > 16263422 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 4.0725 -4.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -5.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 -5.5158 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5000 -5.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 -3.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 -3.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -5.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 -6.3408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1212 -6.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -7.6119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2008 -7.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -6.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -8.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 2 8 2 0 0 0 0 9 3 1 1 0 0 0 9 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 5 6 1 0 0 0 0 11 14 1 1 0 0 0 1 6 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013359 > ALDRICH > 323624 > - > - > - > - > 16263422 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 5.1093 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 -2.1979 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5369 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 0.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 -2.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2487 -0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8221 -3.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1570 -3.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -4.2932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2366 -4.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 -4.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -4.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 2 8 2 0 0 0 0 5 9 1 0 0 0 0 10 3 1 1 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 5 6 1 0 0 0 0 12 15 1 1 0 0 0 1 6 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010570 > ALDRICH > 323616 > FLUKA > 31175 > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 1 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006090 > ALDRICH > A48601 > FLUKA > 07686 > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082987 > FLUKA > 58330 > - > - > - > - > 16263422 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 2.6387 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -1.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -1.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 0.1812 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -1.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -1.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057350 > SIGMA > P7771 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -3.3727 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 -0.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -0.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 1.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 2.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 6 9 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056028 > ALDRICH > 635162 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3395 -1.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -1.2261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 1.2261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 3 5 1 0 5 6 2 0 3 7 1 0 4 6 1 0 8 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006109 > ALDRICH > 145378 > FLUKA > 36420 > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3395 -1.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -1.2261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 1.2261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 3 5 1 0 5 6 2 0 3 7 1 0 4 6 1 0 8 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006109 > ALDRICH > 423688 > FLUKA > 36420 > - > - > 16263422 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 6.1667 -5.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -5.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 -4.9664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 -5.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -6.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -5.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -4.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -3.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -6.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -6.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -4.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 2 0 0 0 0 12 7 2 0 0 0 0 1 2 1 0 0 0 0 8 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149399 > ALDRICH > A7413 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.9365 -5.9188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9365 -6.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 -7.1605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -6.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -5.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 -4.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9358 -4.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 -7.1743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 -8.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 -7.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -6.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 2 9 1 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 G 7 6 OCH3 G 9 2 SCH3 G 11 4 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 7 8 M SBL 1 1 2 M SMT 1 OCH3 M SBV 1 2 0.0000 -0.8300 M SAL 2 2 9 10 M SBL 2 1 3 M SMT 2 SCH3 M SBV 2 3 -0.7200 0.4300 M SAL 3 2 11 12 M SBL 3 1 4 M SMT 3 OCH3 M SBV 3 4 0.7200 0.4200 M SDS EXP 3 1 2 3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00792663 > ALDRICH > 560014 > - > - > - > - > 16263422 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.6389 -0.0016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 0.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 2.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 -0.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 -0.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 0.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -2.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -3.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 2.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 1 0 1 6 2 0 1 7 2 0 3 8 2 0 5 9 1 0 5 10 2 0 4 11 2 0 8 12 1 0 13 17 2 0 13 14 1 0 11 15 1 0 9 16 2 0 10 17 1 0 11 18 1 0 13 16 1 0 12 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023212 > ALDRICH > S8876 > - > - > - > - > 16263422 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 2.1987 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -2.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -1.2059 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 2 11 1 0 0 0 12 10 1 0 0 0 13 12 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 10 18 1 0 0 0 16 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068332 > ALDRICH > S0800 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 6 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023197 > ALDRICH > D66182 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 8 1 1 0 9 8 1 0 8 10 2 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006023 > ALDRICH > 126268 > - > - > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006117 > ALDRICH > 219142 > FLUKA > 18298 > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 1 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006113 > ALDRICH > D24501 > FLUKA > 33340 > - > - > 16263422 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.2959 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 2 8 1 0 6 9 2 0 4 10 2 0 5 11 1 0 3 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149431 > ALDRICH > D15901 > FLUKA > 32910 > - > - > 16263422 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -3.3906 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -0.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 0.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.5138 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -1.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 0.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 10 19 2 0 0 0 16 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 21 M SMT 1 OCH3 M SBV 1 21 -8.2069 5.3894 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006081 > ALDRICH > M5387 > - > - > - > - > 16263422 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 6.0167 -3.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -4.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4407 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4407 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -4.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1564 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -5.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0673 -5.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 -6.5417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1473 -6.5417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4021 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -7.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -7.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 1 6 1 0 0 0 0 5 9 1 0 0 0 0 2 3 1 0 0 0 0 10 3 1 1 0 0 0 10 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 6 7 2 0 0 0 0 13 15 1 6 0 0 0 1 2 1 0 0 0 0 12 16 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057398 > ALDRICH > 331902 > - > - > - > - > 16263422 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 6.8245 -3.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 -3.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8619 -3.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -3.8812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 -3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 -2.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -3.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 -3.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -2.6823 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0803 -2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.9813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 9 10 2 0 0 0 0 5 11 2 0 0 0 0 7 12 2 0 0 0 0 4 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 4 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00160499 > ALDRICH > N10705 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 1 V2000 0.9276 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4793 0.6552 0.0000 N 0 0 0 0 0 0 0 0 0 1.4207 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 1.8517 1.5103 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3966 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0.4966 -2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 2.8379 -1.1862 0.0000 I 0 0 0 0 0 0 0 0 0 1.3621 2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9069 -1.7862 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8138 -0.1897 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3069 1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 6 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00090865 > ALDRICH > 457426 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.5411 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 -7.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -7.6653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 -7.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 -6.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -6.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -5.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6903 -7.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -5.9958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2443 -5.2755 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 -5.5736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -6.7203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 2 0 0 0 0 4 8 2 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 G 9 1 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 6 M SDI 1 4 5.1500 -5.9600 4.9500 -6.3100 M SMT 1 CF3 M SBV 1 6 0.7200 -0.4300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006024 > ALDRICH > 223271 > - > - > - > - > 16263422 $$$$ 22 18 0 0 0 0 0 0 0 0 1 V2000 2.6875 -4.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -3.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -4.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -7.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -6.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -7.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -7.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -6.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -7.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -5.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -5.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -5.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 -5.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 -5.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -6.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -5.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -5.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -3.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9418 -6.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -6.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 -4.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 14 20 2 0 0 0 0 21 16 2 0 0 0 0 17 22 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149400 > ALDRICH > A6316 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 6 8 2 0 4 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006020 > ALDRICH > 857858 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006061 > ALDRICH > 143847 > FLUKA > 36418 > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 1 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006095 > ALDRICH > A58003 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 2 0 0 0 6 8 2 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006071 > ALDRICH > A50606 > FLUKA > 09630 > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167178 > ALDRICH > 858064 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 3 8 1 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006100 > ALDRICH > T45802 > FLUKA > 90581 > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006073 > ALDRICH > 129623 > FLUKA > 63851 > - > - > 16263422 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.8250 -0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014600 > ALDRICH > 510556 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 4 8 2 0 6 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006025 > ALDRICH > 855286 > FLUKA > 09640 > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016733 > ALDRICH > D120405 > FLUKA > 37950 > - > - > 16263422 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.7125 -0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 -0.0635 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7481 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 0.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 0.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -1.2615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 8 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010567 > ALDRICH > 287210 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 6 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191933 > ALDRICH > 387800 > FLUKA > 26562 > - > - > 16263422 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 6.7458 -6.7875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0333 -6.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -5.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -6.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -6.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -4.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -5.1375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.7448 -7.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0822 -8.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3362 -8.8832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1612 -8.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4170 -8.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -9.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 6 2 0 0 0 0 9 5 1 0 0 0 0 6 3 1 0 0 0 0 10 1 1 1 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 6 5 1 0 0 0 0 12 15 1 1 0 0 0 7 2 2 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074877 > ALDRICH > 327859 > - > - > - > - > 16263422 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.6258 -1.4984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 -1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 0.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 -1.4984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -1.4984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 0.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 0.6731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 1.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 -0.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 0.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 0.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 5 6 1 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 5 10 1 0 0 0 2 5 2 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012785 > ALDRICH > 17376 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7125 0.4125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 2 2 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192176 > ALDRICH > 406864 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 4 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 SCH3 M SBV 1 9 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006087 > ALDRICH > D114804 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 6 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006116 > ALDRICH > D183202 > FLUKA > 41550 > - > - > 16263422 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 5.5314 -2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 -2.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 -3.7017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 -3.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0987 -3.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -3.7127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -3.7168 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8617 -3.7074 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4624 -3.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 -4.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 -3.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 -2.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 -2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6130 -3.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1324 -3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055518 > RIEDEL > 45360 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0316 -1.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -0.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -1.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 4 1 0 1 4 1 0 2 5 1 0 1 6 1 0 5 7 2 0 4 8 2 0 6 9 2 0 3 10 1 0 3 11 1 0 3 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077741 > ALDRICH > 39566 > - > - > - > - > 16263422 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006059 > ALDRICH > 131695 > FLUKA > 83120 > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006079 > ALDRICH > 138010 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.5873 -6.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 -6.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 -7.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -6.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -6.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 -5.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7283 -7.2506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -5.6035 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8753 -4.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -6.0146 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 G 8 1 NO2 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 6 M SDI 1 4 5.2100 -5.5600 5.0000 -5.9100 M SMT 1 NO2 M SBV 1 6 0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006103 > ALDRICH > A70836 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.9231 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 -4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 -3.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 -2.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 -4.0573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00194051 > ALDRICH > 679062 > - > - > - > - > 16263422 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 -0.8000 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -3.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 3.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 4.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 3.2792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3250 -2.4042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0417 -6.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -0.2458 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 1 1 0 0 0 0 14 2 1 0 0 0 0 15 5 2 0 0 0 0 16 6 2 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 12 2 0 0 0 0 20 11 2 0 0 0 0 21 14 2 0 0 0 0 22 13 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 M CHG 3 17 -1 18 -1 23 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167357 > ALDRICH > 75515 > - > - > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167178 > ALDRICH > 56420 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 3 1 0 7 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006063 > ALDRICH > T56200 > FLUKA > 91405 > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006060 > ALDRICH > 193291 > FLUKA > 26275 > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 4 5 2 0 0 0 2 6 2 0 0 0 3 4 1 0 0 0 2 1 1 0 0 0 1 7 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 1 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______54397 > FLUKA > 54397 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134466 > ALDRICH > 377910 > FLUKA > 01050 > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 4 8 2 0 5 9 1 0 6 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038065 > ALDRICH > 349801 > - > - > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006089 > ALDRICH > A78608 > FLUKA > 09380 > - > - > 16263422 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 7.1125 -6.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 -6.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -5.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -6.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -6.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -6.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -5.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -5.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -6.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012781 > ALDRICH > H57408 > FLUKA > 56430 > - > - > 16263422 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.1950 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.0284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 4 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 10 16 2 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 16 M SMT 1 Boc M SBV 1 16 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006080 > ALDRICH > 859575 > - > - > - > - > 16263422 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 2 8 2 0 4 9 2 0 5 10 1 0 3 11 1 0 10 12 1 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006676 > ALDRICH > 161950 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9433 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 -7.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3723 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3723 -6.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 -6.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -7.6596 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 -5.1889 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -6.0125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2313 -5.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -6.4236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 1 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 5.5600 -5.9600 5.3600 -6.3200 M SMT 1 NO2 M SBV 1 7 0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006107 > ALDRICH > D69300 > FLUKA > 36080 > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4265 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 3 7 1 0 5 8 1 0 4 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02257701 > ALDRICH > 638145 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 6 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006040 > ALDRICH > H33800 > FLUKA > 69400 > - > - > 16263422 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 7.0392 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 -4.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 -4.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 -3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -3.5084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0261 -3.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 -3.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 -2.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -3.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5690 -4.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -3.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 -4.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2399 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 -2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0119 -2.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 -3.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 -2.6417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -1.6160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 1 10 2 0 0 0 0 11 12 1 0 0 0 0 9 11 1 0 0 0 0 4 5 1 0 0 0 0 3 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 7 8 2 0 0 0 0 5 17 1 0 0 0 0 15 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03883530 > ALDRICH > 668095 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 3.0455 -0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 -0.9234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -0.0484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 -0.9516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 -0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 2.7600 0.2900 2.6200 0.0300 M SMT 1 OCH3 M SBV 1 7 0.5200 -0.3000 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08702770 > ALDRICH > 681288 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.5962 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 1.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 1.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -0.0319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 -0.0304 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 2.4403 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 1.6167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7372 2.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4492 1.2056 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 4 O2N M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SMT 1 O2N M SBV 1 7 0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00127867 > ALDRICH > 658340 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 6 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006086 > ALDRICH > 144533 > FLUKA > 35955 > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 4.7418 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -3.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 -3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128182 > ALDRICH > 686956 > - > - > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 4.7418 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -3.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047386 > ALDRICH > 686948 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038023 > ALDRICH > 468231 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.4773 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 -4.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -3.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 -2.2562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 -2.8552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 -4.0531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05662363 > ALDRICH > 684643 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006098 > ALDRICH > D19206 > FLUKA > 33050 > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 5.2200 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -3.4583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2592 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 -2.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -4.0583 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 M CHG 2 3 1 7 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265155 > ALDRICH > 681350 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.9606 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4802 -4.0563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -3.1563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4802 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5176 -4.0552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4802 -2.2583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04972830 > ALDRICH > 661082 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 1 V2000 -0.1172 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3621 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 1.1207 0.3655 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1172 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3621 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 1.1207 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 1.0897 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1172 -1.7966 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6034 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 2.3621 -1.7966 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059768 > ALDRICH > 379468 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.7585 -3.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -3.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 -4.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -3.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -3.1146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 -2.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 -4.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 -2.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038021 > ALDRICH > 661325 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.7896 -2.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -2.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -3.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -4.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -3.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 -4.0552 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -4.0552 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038015 > ALDRICH > 679070 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.4002 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -4.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 -3.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 -4.0531 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -2.2562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -4.0531 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00233525 > ALDRICH > 679054 > - > - > - > - > 16263422 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.3439 -0.8035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 0.4053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 3 8 1 0 4 9 2 0 7 10 2 0 10 11 1 0 3 6 1 0 8 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042798 > FLUKA > 37360 > - > - > - > - > 16263422 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.7140 -3.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -4.0567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7569 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 -3.1536 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2355 -2.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -2.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 -4.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 -4.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 -2.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 -3.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 -2.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -4.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2747 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 2 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01075028 > ALDRICH > 665444 > - > - > - > - > 16263422 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 5.6250 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -6.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -7.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -5.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -5.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -7.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4417 -6.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -7.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4417 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 -6.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -5.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 -7.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1083 -4.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -3.7083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.5333 -4.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -2.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -3.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 11 10 1 0 0 0 0 12 10 2 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 15 14 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 19 20 1 0 0 0 0 6 5 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070410 > ALDRICH > D19303 > - > - > - > - > 16263422 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 3.7892 -3.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -3.4242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 -2.2209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7761 -2.5091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 -2.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -1.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -2.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -3.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -2.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -1.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 -1.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.3184 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7 9 1 0 0 0 0 4 7 1 0 0 0 0 1 10 2 0 0 0 0 11 12 1 0 0 0 0 9 11 1 0 0 0 0 4 5 1 0 0 0 0 3 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 7 8 2 0 0 0 0 14 19 1 0 0 0 0 5 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01919669 > ALDRICH > 668133 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 3.0388 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 0.5645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -0.0344 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -1.2323 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047379 > ALDRICH > 684635 > - > - > - > - > 16263422 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.9565 -2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 -3.6523 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9993 -3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 -2.7492 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4779 -2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5190 -3.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -3.6513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5190 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 -4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 -2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 -3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -4.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -2.4492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 -4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 2 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039507 > ALDRICH > 665452 > - > - > - > - > 16263422 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 1.7867 -2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -1.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -2.4733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -1.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 -0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 2.4767 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 1 0 7 8 1 0 7 9 2 0 4 7 1 0 1 10 2 0 5 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 2 0 16 18 1 0 3 13 1 0 19 8 1 0 20 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276888 > ALDRICH > 668087 > - > - > - > - > 16263422 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3535 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 1 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052622 > ALDRICH > 662321 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 6 9 1 0 0 0 2 10 1 0 0 0 7 11 2 0 0 0 7 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03001242 > ALDRICH > 656720 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.8925 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -1.3396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 0.3090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.1326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -1.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 1 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 SCH3 M SBV 1 11 -4.4841 5.8112 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00173907 > ALDRICH > 661244 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 3.0293 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 -1.2281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 0.5688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 -0.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -0.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 G 9 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02685670 > ALDRICH > 679089 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 1 V2000 0.5172 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4310 0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0.0966 -1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 1.9207 0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8414 0.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0.0034 2.2517 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3069 -1.8379 0.0000 N 0 0 0 0 0 0 0 0 0 3.3276 0.4448 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2793 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 3 0 0 0 5 9 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054552 > ALDRICH > 479969 > - > - > - > - > 16263422 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 2 0 4 7 2 0 7 8 1 0 8 9 2 0 9 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013332 > ALDRICH > 324167 > - > - > - > - > 16263422 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.4969 -0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02684108 > ALDRICH > 647136 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.7212 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -7.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -5.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -7.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00160513 > ALDRICH > 646830 > - > - > - > - > 16263422 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.0025 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.6507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 9 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06200701 > ALDRICH > 633674 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 1 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01318111 > ALDRICH > 637750 > - > - > - > - > 16263422 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.9585 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -3.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -2.5021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 -3.4010 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.4407 -2.2031 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 -3.4010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4218 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 -3.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -3.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 -2.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 4 14 1 0 0 0 0 14 7 1 0 0 0 0 9 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01318957 > ALDRICH > 597066 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788197 > ALDRICH > 651753 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 4 7 1 0 5 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04037280 > ALDRICH > 591025 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.1242 -6.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -6.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 -7.2562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 -6.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 -6.0187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -5.6077 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -7.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9718 -7.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 4 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 OMe M SBV 1 7 -0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04973351 > ALDRICH > 634883 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014604 > ALDRICH > 651567 > - > - > - > - > 16263422 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.4721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 2 7 2 0 6 8 1 0 4 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 8 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 8 1 0 16 19 1 0 13 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00500223 > ALDRICH > 631183 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 6 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00090472 > ALDRICH > 596728 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0980 -6.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -7.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -7.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 -7.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 -6.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -5.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -7.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -5.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -4.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 -7.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9565 -8.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 G 8 6 OMe G 10 4 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 5 M SMT 1 OMe M SBV 1 5 0.0000 -0.8200 M SAL 2 2 10 11 M SBL 2 1 6 M SMT 2 OMe M SBV 2 6 -0.7200 0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00458122 > ALDRICH > 593265 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 6 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012341 > ALDRICH > 303526 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.3800 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 -7.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 -6.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 -5.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5234 -7.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -5.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 -5.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052343 > ALDRICH > 597600 > - > - > - > - > 16263422 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1806 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 G 10 6 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 7 M SMT 1 CF3 M SBV 1 7 0.0000 -0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153191 > ALDRICH > 558818 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.7492 -6.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -6.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 -7.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1782 -6.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1782 -6.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 -5.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -5.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 -4.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 -3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -7.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5968 -7.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 G 8 6 OMe G 10 4 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 5 M SMT 1 OMe M SBV 1 5 0.0100 -0.8200 M SAL 2 2 10 11 M SBL 2 1 6 M SMT 2 OMe M SBV 2 6 -0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424272 > ALDRICH > 634972 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7167 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 2 2 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 3 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427213 > ALDRICH > 559903 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 1 V2000 -1.3414 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3414 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1034 1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5793 1.4828 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1034 -1.3897 0.0000 N 0 0 0 0 0 0 0 0 0 1.1345 0.7655 0.0000 N 0 0 0 0 0 0 0 0 0 1.1345 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 2.3724 -1.3897 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 6 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00483232 > ALDRICH > 596949 > FLUKA > 47149 > - > - > 16263422 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 3.8958 -7.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -7.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -7.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -6.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -7.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -4.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -7.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -6.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 5 2 0 0 0 0 11 7 2 0 0 0 0 12 6 1 0 0 0 0 13 12 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149405 > ALDRICH > 852589 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 1 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00233952 > ALDRICH > 588172 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.6958 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -1.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -1.3083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 8 2 2 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 6 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00278872 > ALDRICH > 574554 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3548 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 1 8 1 0 0 0 2 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01689111 > ALDRICH > 651141 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7167 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 6 2 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00194053 > ALDRICH > 548235 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00127818 > ALDRICH > 416762 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 6 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01646112 > ALDRICH > 595446 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.4908 -5.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -6.8715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -6.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -5.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -5.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -6.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 -6.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 -6.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6337 -7.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 G 8 2 OCH3 G 10 4 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 5 M SDI 1 4 4.9000 -6.5600 5.1000 -6.9100 M SMT 1 OCH3 M SBV 1 5 0.7200 0.4300 M SAL 2 2 10 11 M SBL 2 1 6 M SDI 2 4 7.2900 -6.9100 7.5000 -6.5600 M SMT 2 OCH3 M SBV 2 6 -0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082802 > ALDRICH > 375357 > - > - > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006112 > ALDRICH > 261823 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00090842 > ALDRICH > 440736 > - > - > - > - > 16263422 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 14 2 0 0 0 0 16 11 1 0 0 0 0 17 12 2 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 17 1 0 0 0 0 5 4 1 0 0 0 0 19 18 2 0 0 0 0 20 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209572 > ALDRICH > 425591 > - > - > - > - > 16263422 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 2 0 0 0 0 18 11 1 0 0 0 0 19 15 1 0 0 0 0 20 17 1 0 0 0 0 5 4 1 0 0 0 0 20 16 2 0 0 0 0 19 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216578 > ALDRICH > 425605 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 6 8 1 0 1 9 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010708 > ALDRICH > 165360 > - > - > - > - > 16263422 $$$$ 34 32 0 0 1 0 0 0 0 0 1 V2000 8.2083 -5.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2083 -6.2792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9250 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.9792 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.9250 -4.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8792 -6.7667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5458 -6.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -6.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -6.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -6.3542 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.1750 -6.6667 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.4958 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -7.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6250 -7.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4958 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -3.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -5.4542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1167 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -5.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 -5.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -7.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -5.7958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2875 -5.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -6.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 -6.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -7.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -5.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -3.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1125 -8.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -4.5417 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.3917 -5.7625 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.4042 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -4.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -4.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 21 1 0 0 0 0 12 1 1 0 0 0 0 13 7 1 0 0 0 0 14 6 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 17 4 1 0 0 0 0 13 18 1 1 0 0 0 19 4 2 0 0 0 0 20 3 2 0 0 0 0 21 18 1 0 0 0 0 22 10 1 0 0 0 0 23 10 2 0 0 0 0 24 11 2 0 0 0 0 6 25 1 6 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 16 1 0 0 0 0 14 29 1 6 0 0 0 33 32 1 0 0 0 0 34 32 1 0 0 0 0 14 13 1 0 0 0 0 16 5 2 0 0 0 0 M CHG 4 17 -1 22 -1 30 1 31 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150807 > ALDRICH > 852015 > - > - > - > - > 16263422 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 -0.7495 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.8737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 -0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 -0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 9 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 4 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 5 1 0 0 0 19 20 1 0 0 0 21 17 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093929 > ALDRICH > 535524 > - > - > - > - > 16263422 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 4.7701 -5.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7701 -5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -6.2463 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1974 -5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -5.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -3.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -6.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 -7.0708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8099 -7.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 -8.3393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8814 -8.3476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1440 -7.5659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3596 -9.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -9.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -8.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -4.5917 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -7.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 3 1 1 0 0 0 9 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 5 6 1 0 0 0 0 12 14 1 6 0 0 0 6 7 2 0 0 0 0 11 15 1 1 0 0 0 2 8 2 0 0 0 0 15 16 1 0 0 0 0 1 6 1 0 0 0 0 5 17 1 0 0 0 0 13 18 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006532 > ALDRICH > 852597 > - > - > - > - > 16263422 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.3647 -5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 -6.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -6.7590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 -6.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 -5.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -5.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5140 -6.7701 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.2348 -7.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9348 -6.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0932 -7.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0768 -4.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7888 -3.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -6.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -6.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 2 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 G 11 6 OCH3 G 13 2 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 0.0000 -0.8300 M SAL 2 2 13 14 M SBL 2 1 9 M SMT 2 OCH3 M SBV 2 9 0.7200 0.4300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00672151 > ALDRICH > 549878 > - > - > - > - > 16263422 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 6.1667 -5.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -5.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 -4.9664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 -5.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -6.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -5.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -4.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -3.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -6.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -6.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -7.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -5.8687 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8926 -4.5550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8926 -3.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -4.9661 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4292 -5.9625 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 2 0 0 0 0 12 7 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 8 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 2 3 1 0 0 0 0 G 14 12 OK G 15 8 NO2 M CHG 4 14 -1 15 1 17 -1 18 1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 1 14 M SBL 1 1 11 M SDI 1 4 2.4700 -5.7800 2.3000 -6.1600 M SMT 1 OK M SBV 1 11 0.7400 -0.3400 M SAL 2 3 15 16 17 M SBL 2 1 12 M SDI 2 4 3.2200 -4.5000 3.0200 -4.8600 M SMT 2 NO2 M SBV 2 12 0.7100 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149396 > ALDRICH > 185280 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 6.3970 -6.3467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3970 -7.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 -7.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -7.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -6.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 -5.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 -5.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0258 -7.5659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006101 > ALDRICH > A65700 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023229 > ALDRICH > D15405 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094043 > ALDRICH > 549738 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.1283 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 -7.6646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 -7.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 -6.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 -6.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 -6.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -7.6687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 -5.1896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 -7.6660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9902 -7.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 G 9 3 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SDI 1 4 6.9200 -7.7000 7.1300 -7.3400 M SMT 1 SCH3 M SBV 1 8 -0.7200 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006088 > ALDRICH > A46005 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0417 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 6 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00829225 > ALDRICH > 422517 > - > - > - > - > 16263422 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 7.5458 -6.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -7.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 -7.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -6.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -7.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -8.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -7.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -6.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -6.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -8.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 -7.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 -6.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -6.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -5.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -5.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -3.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 -5.6551 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -5.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 4 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 9 1 0 0 0 0 15 17 1 0 0 0 0 3 1 1 0 0 0 0 18 19 1 0 0 0 0 G 18 0 • HBr M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SMT 1 • HBr M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150088 > ALDRICH > 232122 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 6 7 2 0 2 8 2 0 4 9 1 0 1 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006552 > ALDRICH > A52153 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -3.2349 2.3691 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00112978 > ALDRICH > 551821 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 6 8 1 0 4 9 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012187 > ALDRICH > D17807 > - > - > - > - > 16263422 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.7125 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4292 -1.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0250 1.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2500 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 9 1 0 0 0 0 18 9 1 0 0 0 0 4 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094045 > ALDRICH > 549967 > - > - > - > - > 16263422 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.3375 -4.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -5.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -5.5542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -5.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -4.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -4.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -4.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 2 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150556 > ALDRICH > A57406 > - > - > - > - > 16263422 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 5.0000 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -4.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -6.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -3.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -6.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -4.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -5.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -6.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -4.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -5.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -5.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 2 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 14 13 1 0 0 0 0 15 13 1 0 0 0 0 4 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150658 > ALDRICH > 425133 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9433 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 -7.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3723 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3723 -6.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 -6.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 -5.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -7.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -6.0125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2313 -5.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -6.4236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 1 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 5.5600 -5.9600 5.3600 -6.3200 M SMT 1 NO2 M SBV 1 7 0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006110 > ALDRICH > 126233 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 6 8 1 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00233551 > ALDRICH > 653233 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 3 9 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075366 > ALDRICH > 346799 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 1 V2000 0.1345 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0966 0.1621 0.0000 N 0 0 0 0 0 0 0 0 0 1.3759 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0.1345 2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0966 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 1.3759 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 1.3759 3.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0.1345 -1.9931 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3448 -1.9931 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 2 0 0 0 5 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00194055 > ALDRICH > 536458 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3562 0.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -0.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -0.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 -0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 1 0 6 7 2 0 2 8 2 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038666 > ALDRICH > 293768 > - > - > - > - > 16263422 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.9375 -6.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -6.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 -7.3687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -6.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -6.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 -5.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 -7.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -5.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 -4.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -4.4750 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 6.6541 -8.2135 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 5.5209 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 -4.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 -9.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -8.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 -8.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053571 > ALDRICH > 161101 > - > - > - > - > 16263422 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.0833 -6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -5.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -7.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 -6.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -7.2542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -4.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -7.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 5 2 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149406 > ALDRICH > 125830 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.4559 -1.1993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -0.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 -1.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -1.2096 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 0.4373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 1.2359 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 3 1 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 3 1 0 6 8 1 0 5 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006062 > ALDRICH > 246719 > - > - > - > - > 16263422 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012098 > ALDRICH > 293334 > - > - > - > - > 16263422 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 7.1125 -6.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 -6.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 -6.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 -7.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -7.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2522 -7.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2522 -6.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -6.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -7.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -5.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2522 -4.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -5.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6812 -4.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6812 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -3.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2522 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3956 -3.6989 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.9831 -2.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8081 -4.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1101 -3.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012784 > ALDRICH > 152374 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.4409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 5 8 1 0 3 9 1 0 7 10 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006068 > ALDRICH > C36408 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.0869 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -3.9257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -3.0153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -2.7122 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 -3.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1882 -4.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 G 9 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -0.5300 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701542 > ALDRICH > 559911 > - > - > - > - > 16263422 $$$$ 16 18 0 0 1 0 0 0 0 0 1 V2000 3.2750 -5.4584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6875 -4.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -4.6742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3568 -4.6742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1000 -5.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7664 -5.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 -4.6762 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4336 -5.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2365 -5.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 -5.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5416 -4.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -4.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5993 -5.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 -4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 -6.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 2 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 6 1 1 0 0 0 10 13 2 0 0 0 0 6 8 1 0 0 0 0 3 14 1 1 0 0 0 4 7 1 1 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 1 16 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004945 > ALDRICH > 324442 > - > - > - > - > 16263422 $$$$ 13 13 0 0 0 1 V2000 -0.3276 -0.4897 0.0000 N 0 0 3 0 0 0 0 0 0 0.7448 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4034 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3276 -1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0.7448 1.3828 0.0000 N 0 0 0 0 0 0 0 0 0 1.8310 -0.4897 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4034 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0.7345 -2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3276 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4759 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 -1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0.7345 -3.5690 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3276 3.2448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 8 12 2 0 0 0 9 13 2 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274250 > ALDRICH > 448958 > - > - > - > - > 16263422 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 3.5376 -7.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -6.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -6.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 -7.2690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 -6.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 -6.0315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 -5.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -5.6204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 -4.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 -7.2675 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 -5.4032 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.0570 -6.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 -4.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2349 -5.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 -5.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -7.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 -7.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9167 -7.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 G 11 0 H2SO4 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 11 12 13 14 15 M SMT 1 H2SO4 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191981 > ALDRICH > 392464 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 1 9 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00049045 > ALDRICH > 424145 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7125 0.4125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 2 2 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191846 > ALDRICH > 414190 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 4 1 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 4 1 0 8 9 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023258 > ALDRICH > 534617 > - > - > - > - > 16263422 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.3542 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.6167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3542 0.6208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7833 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.6167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674068 > ALDRICH > 462195 > - > - > - > - > 16263422 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 8.6042 -6.2750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.9667 -7.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 -5.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -5.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -6.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 -6.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -7.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -7.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 5 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 3 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863745 > ALDRICH > 522384 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4265 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 2 7 2 0 0 0 6 8 2 0 0 0 5 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00132885 > ALDRICH > 457442 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 3 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006104 > ALDRICH > D115258 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006083 > ALDRICH > 145289 > FLUKA > 96673 > - > - > 16263422 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 0.6125 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.7917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 0.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 0.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -0.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 4 2 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 8 2 0 0 0 0 13 2 1 0 0 0 0 14 3 1 0 0 0 0 15 8 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192132 > ALDRICH > 423858 > - > - > - > - > 16263422 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.1357 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -0.0590 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012782 > ALDRICH > H43202 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 2 8 2 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -3.3178 2.6699 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01011762 > ALDRICH > 546011 > - > - > - > - > 16263422 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 7.1042 -5.9917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3917 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -6.7625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3917 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -7.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -7.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -8.0500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5750 -8.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6667 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -3.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -8.6458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -8.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 1 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 5 2 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 2 2 0 0 0 0 13 9 2 0 0 0 0 11 14 1 6 0 0 0 10 15 1 1 0 0 0 16 15 1 0 0 0 0 11 10 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192015 > ALDRICH > 393711 > - > - > - > - > 16263422 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 7.1125 -6.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 -6.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -5.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -6.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -6.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -6.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -5.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -5.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -6.7971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012783 > ALDRICH > M4805 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7125 0.4125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 2 2 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192228 > ALDRICH > 415294 > - > - > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060526 > ALDRICH > T15156 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006042 > ALDRICH > 158461 > - > - > - > - > 16263422 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.0012 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 8 9 1 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 10 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006085 > ALDRICH > 145963 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 1 8 1 0 6 9 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006092 > ALDRICH > 205206 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.6720 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 -0.2121 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 0.7159 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 2 0 6 8 2 0 4 9 2 0 1 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010595 > ALDRICH > 308552 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 1 V2000 -0.2276 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 1.0034 -0.4586 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4724 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2207 1.6931 0.0000 C 0 0 3 0 0 0 0 0 0 1.0034 -1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4724 -1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 1.0276 2.4000 0.0000 F 0 0 0 0 0 0 0 0 0 -1.4552 2.4172 0.0000 F 0 0 0 0 0 0 0 0 0 -0.2103 3.1276 0.0000 F 0 0 0 0 0 0 0 0 0 -0.2276 -2.6069 0.0000 N 0 0 0 0 0 0 0 0 0 2.2414 -2.6103 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 5 11 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00115111 > ALDRICH > 407070 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0166 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -1.6464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 NHNH2 M SBV 1 7 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 9 10 11 12 M SBL 2 1 9 M SMT 2 CF3 M SBV 2 9 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00115112 > ALDRICH > 410403 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.5527 0.0741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -1.3817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 1.3817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 ^OCH3 M SBV 1 8 0.7121 0.4112 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129983 > ALDRICH > 513245 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 6 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006105 > ALDRICH > D165158 > - > - > - > - > 16263422 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.4250 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 11 1 0 0 0 0 13 11 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 8 7 1 0 0 0 0 16 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239434 > ALDRICH > 436798 > - > - > - > - > 16263422 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014601 > ALDRICH > 245844 > - > - > - > - > 16263422 $$$$ 40 44 0 0 1 0 0 0 0 0 1 V2000 4.9941 -7.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -7.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -7.0366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5963 -7.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -6.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -7.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -4.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -6.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -6.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -7.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -7.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -7.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -8.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -9.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -9.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -9.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -8.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -10.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -7.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -6.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -10.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -6.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2750 -6.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5318 -5.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -5.5125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1975 -5.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 -7.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -3.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -4.6914 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1470 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 -2.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2894 -4.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 26 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 27 31 1 6 0 0 0 26 1 1 1 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 4 1 0 0 0 0 6 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 21 6 1 0 0 0 0 19 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 1 2 1 0 0 0 0 33 40 2 0 0 0 0 29 34 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010113 > ALDRICH > 360139 > - > - > - > - > 16263422 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 4.0708 -7.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -6.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -6.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -6.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -5.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -5.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -7.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -4.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -5.7250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0417 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -6.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -5.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -5.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 5 2 2 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 11 10 2 0 0 0 0 12 10 2 0 0 0 0 13 10 1 0 0 0 0 14 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012789 > ALDRICH > 307181 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0708 0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 2 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 6 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00218445 > ALDRICH > 546003 > - > - > - > - > 16263422 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005688 > ALDRICH > A77806 > FLUKA > 09337 > - > - > 16263422 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.7862 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 6 7 2 0 2 8 2 0 5 9 1 0 10 9 1 0 11 10 1 0 12 11 1 0 9 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006074 > ALDRICH > 855251 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006094 > ALDRICH > A50401 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7125 0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 4 2 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 6 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192229 > ALDRICH > 414182 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 1 8 1 0 4 9 1 0 7 10 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038016 > ALDRICH > 457418 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 2 9 1 0 9 10 1 0 9 11 2 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010563 > ALDRICH > 191213 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 1 V2000 0.8310 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0.8310 -0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4138 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 2.0793 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4138 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6621 0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 3.3276 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6621 -0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9069 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 2 0 0 0 8 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799503 > ALDRICH > 457485 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.2467 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.1822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 1 0 7 9 1 0 7 10 1 0 3 7 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192529 > ALDRICH > 407798 > - > - > - > - > 16263422 $$$$ 47 52 0 0 1 0 0 0 0 0 1 V2000 4.9941 -7.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -7.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -7.0366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5963 -7.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -6.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -7.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -4.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -4.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -6.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -6.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -7.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -7.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -7.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -8.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -9.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -9.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -9.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -8.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -10.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -7.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -6.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -10.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -6.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2750 -6.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5318 -5.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -5.5125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1975 -5.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 -7.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -3.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -4.6914 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1470 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 -2.2177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2894 -4.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 -3.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9912 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7057 -3.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7040 -2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 -1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 27 31 1 6 0 0 0 26 1 1 1 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 4 1 0 0 0 0 6 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 21 6 1 0 0 0 0 19 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 37 38 1 0 0 0 0 26 27 1 0 0 0 0 33 39 2 0 0 0 0 29 34 1 1 0 0 0 1 2 1 0 0 0 0 38 40 1 0 0 0 0 2 3 1 0 0 0 0 40 41 1 0 0 0 0 3 4 1 0 0 0 0 41 42 2 0 0 0 0 3 5 1 0 0 0 0 42 43 1 0 0 0 0 27 28 1 0 0 0 0 43 44 2 0 0 0 0 28 29 1 0 0 0 0 44 45 1 0 0 0 0 29 30 1 0 0 0 0 45 46 2 0 0 0 0 46 41 1 0 0 0 0 30 26 1 0 0 0 0 40 47 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010114 > ALDRICH > 258504 > FLUKA > 12960 > SIGMA > B4512 > 16263422 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 5.9667 -7.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -5.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -7.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -7.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3542 -6.1167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 10.0667 -6.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 -5.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9375 -5.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 6 5 1 0 0 0 0 11 12 1 0 0 0 0 2 4 1 0 0 0 0 11 13 1 0 0 0 0 3 1 1 0 0 0 0 11 14 2 0 0 0 0 4 1 2 0 0 0 0 11 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00135845 > ALDRICH > D15103 > FLUKA > 33420 > - > - > 16263422 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 6.3623 -7.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -6.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -5.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -6.3593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -7.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -7.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 -6.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 -6.7821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 -7.4673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -5.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -7.5660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005690 > ALDRICH > A60202 > - > - > - > - > 16263422 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006111 > ALDRICH > P33801 > - > - > - > - > 16263422 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 6.2849 -3.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 -3.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7639 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -3.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7658 -3.9989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 -4.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -2.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 -3.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 -3.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 -2.8231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035312 > ALDRICH > 339962 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 1 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006091 > ALDRICH > 122882 > FLUKA > 07470 > - > - > 16263422 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 4.0708 -7.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -6.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -6.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -6.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -5.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -5.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -7.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -7.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -4.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -5.7250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0417 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -6.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -5.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -5.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 5 2 2 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 12 11 2 0 0 0 0 13 11 2 0 0 0 0 14 11 1 0 0 0 0 15 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012786 > ALDRICH > T3807 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 2 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010095 > ALDRICH > 183946 > - > - > - > - > 16263422 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.8324 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 0.8236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5444 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2564 -0.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 5 9 1 0 3 10 1 0 1 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SCL 1 M SBV 1 11 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167334 > ALDRICH > 441228 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010287 > ALDRICH > 275530 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.4845 0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -1.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 0.3931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 1.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 -1.7007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 -1.3998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 -0.2765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -4.1491 2.6309 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068093 > ALDRICH > 546038 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 6 8 1 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788200 > ALDRICH > 652032 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0166 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -1.6457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -2.4936 2.7930 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00115113 > ALDRICH > 407682 > - > - > - > - > 16263422 $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 2.2466 -2.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -2.7791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0191 -2.7898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2146 -2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -1.8613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3428 -3.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -3.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -1.2476 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2480 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -0.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -1.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 0.5503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 1.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 1 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 3 6 1 6 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 14 15 2 0 0 0 0 5 9 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010115 > ALDRICH > 258474 > - > - > - > - > 16263422 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00223678 > ALDRICH > 656445 > - > - > - > - > 16263422 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4416 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 2 8 1 0 4 9 1 0 7 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 7 1 0 6 15 1 0 9 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006084 > ALDRICH > 144193 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.7718 -6.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4863 -7.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2007 -6.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2007 -6.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4863 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9235 -7.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4863 -4.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -7.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 -8.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 G 9 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00233535 > ALDRICH > 518646 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9093 -3.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -4.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 -3.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 -2.7636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -2.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 -2.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0610 -4.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 -4.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 -4.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 -1.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 -1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 G 8 1 OCH3 G 10 5 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 5 M SDI 1 4 4.3200 -3.6800 4.5200 -4.0300 M SMT 1 OCH3 M SBV 1 5 0.7200 0.4200 M SAL 2 2 10 11 M SBL 2 1 6 M SDI 2 4 5.8200 -1.8000 5.4100 -1.8000 M SMT 2 OCH3 M SBV 2 6 0.0000 -0.8300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038832 > ALDRICH > 375349 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 7 9 1 0 6 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044811 > ALDRICH > 375144 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151968 > ALDRICH > 570648 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.8925 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.2077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 SCH3 M SBV 1 11 -8.5054 3.0150 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00238866 > ALDRICH > 656739 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 2 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006064 > ALDRICH > 144185 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 1 V2000 -0.9862 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9862 -0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0.2517 1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2621 1.2655 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.2517 -1.5552 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2621 -1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 1.4862 0.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0.2517 2.6966 0.0000 N 0 0 0 0 0 0 0 0 0 1.4862 -0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 2.7621 -1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191727 > ALDRICH > 391387 > - > - > - > - > 16263422 $$$$ 24 24 0 0 0 0 0 0 0 0 1 V2000 0.0318 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 -0.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -0.7401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 1.1372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 -1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 -1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 1 8 1 0 3 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 11 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 5 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 19 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010428 > ALDRICH > 259187 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.7000 -6.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -7.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -5.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -4.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -7.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 6 3 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 5 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00173661 > ALDRICH > 563846 > - > - > - > - > 16263422 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3585 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 2 0 0 0 0 2 10 2 0 0 0 0 5 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 2 0 0 0 0 G 11 5 NO M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SMT 1 NO M SBV 1 10 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01104056 > ALDRICH > 566969 > - > - > - > - > 16263422 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.6187 -1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 1 8 1 0 9 10 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00913267 > ALDRICH > 570656 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.4182 -7.1567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1368 -5.9163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1368 -6.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -6.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 -5.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -5.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 -7.1651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 -4.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1293 -4.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 -7.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -6.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 3 7 1 0 0 0 0 2 5 2 0 0 0 0 5 8 1 0 0 0 0 4 10 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 10 11 1 0 0 0 0 G 8 5 OCH3 G 10 4 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 0.0000 -0.8300 M SAL 2 2 10 11 M SBL 2 1 6 M SMT 2 OCH3 M SBV 2 6 0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274530 > ALDRICH > 61336 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7122 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.7973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 6 7 2 0 2 8 2 0 3 9 1 0 1 10 1 0 4 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006675 > ALDRICH > 39565 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7122 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.7973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 6 7 2 0 2 8 2 0 3 9 1 0 1 10 1 0 4 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006675 > ALDRICH > 318000 > - > - > - > - > 16263422 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.7464 -6.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -6.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -6.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -5.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 -5.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 -5.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 -6.7093 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8892 -7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -7.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3217 -7.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3234 -6.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6056 -6.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 -4.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -5.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -5.0588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 3 0 0 0 0 G 14 6 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 0.7200 -0.4300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427268 > ALDRICH > 563854 > - > - > - > - > 16263422 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.7038 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149407 > ALDRICH > A47028 > FLUKA > 07460 > - > - > 16263422 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.7004 -0.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.2606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 1.2176 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4053 -1.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.2606 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 5 6 1 0 4 6 1 0 2 7 2 0 4 8 1 0 5 9 2 0 3 5 1 0 M CHG 2 8 -1 10 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065377 > ALDRICH > 11715 > - > - > - > - > 16263422 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0025 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3034 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 G 8 2 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 5 M SMT 1 CF3 M SBV 1 5 0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192530 > ALDRICH > 385344 > - > - > - > - > 16263422 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043003 > ALDRICH > 345571 > - > - > - > - > 16263422 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 6.1667 -5.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -5.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 -4.9664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 -5.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -6.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -5.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -4.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -3.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -6.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -6.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -7.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -5.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 2 0 0 0 0 12 7 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149398 > ALDRICH > O8402 > FLUKA > 75510 > - > - > 16263422 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -0.4231 1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 -0.2335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -0.2320 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -0.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 7 12 1 0 7 13 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 12 1 0 18 17 1 0 19 18 1 0 4 20 1 0 20 21 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 20 M SMT 1 ^OCH3 M SBV 1 20 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____707031 > ALDRICH > 707031 > - > - > - > - > 16263422 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.7418 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -4.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -3.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 -4.5990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00094706 > ALDRICH > 700002 > - > - > - > - > 16263422 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7918 -1.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -2.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -1.6729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -2.5719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -1.3740 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -0.7750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08686978 > ALDRICH > 700975 > - > - > - > - > 16263422 $$$$